Daily Papers

Systematic under-counting effects are observed in data collected across many disciplines, e.g., epidemiology and ecology. Under-counted tensor completion (UC-TC) is well-motivated for many data analytics tasks, e.g., inferring the case numbers of infectious diseases at unobserved locations from under-counted case numbers in neighboring regions. However, existing methods for similar problems often lack supports in theory, making it hard to understand the underlying principles and conditions beyond empirical successes. In this work, a low-rank Poisson tensor model with an expressive unknown nonlinear side information extractor is proposed for under-counted multi-aspect data. A joint low-rank tensor completion and neural network learning algorithm is designed to recover the model. Moreover, the UC-TC formulation is supported by theoretical analysis showing that the fully counted entries of the tensor and each entry's under-counting probability can be provably recovered from partial observations -- under reasonable conditions. To our best knowledge, the result is the first to offer theoretical supports for under-counted multi-aspect data completion. Simulations and real-data experiments corroborate the theoretical claims.

Most positive and unlabeled data is subject to selection biases. The labeled examples can, for example, be selected from the positive set because they are easier to obtain or more obviously positive. This paper investigates how learning can be ena BHbled in this setting. We propose and theoretically analyze an empirical-risk-based method for incorporating the labeling mechanism. Additionally, we investigate under which assumptions learning is possible when the labeling mechanism is not fully understood and propose a practical method to enable this. Our empirical analysis supports the theoretical results and shows that taking into account the possibility of a selection bias, even when the labeling mechanism is unknown, improves the trained classifiers.

Unsupervised domain adaptation (UDA) refers to a domain adaptation framework in which a learning model is trained based on the labeled samples on the source domain and unlabelled ones in the target domain. The dominant existing methods in the field that rely on the classical covariate shift assumption to learn domain-invariant feature representation have yielded suboptimal performance under the label distribution shift between source and target domains. In this paper, we propose a novel conditional adversarial support alignment (CASA) whose aim is to minimize the conditional symmetric support divergence between the source's and target domain's feature representation distributions, aiming at a more helpful representation for the classification task. We also introduce a novel theoretical target risk bound, which justifies the merits of aligning the supports of conditional feature distributions compared to the existing marginal support alignment approach in the UDA settings. We then provide a complete training process for learning in which the objective optimization functions are precisely based on the proposed target risk bound. Our empirical results demonstrate that CASA outperforms other state-of-the-art methods on different UDA benchmark tasks under label shift conditions.

Communication-reduction techniques are a popular way to improve scalability in data-parallel training of deep neural networks (DNNs). The recent emergence of large language models such as GPT has created the need for new approaches to exploit data-parallelism. Among these, fully-sharded data parallel (FSDP) training is highly popular, yet it still encounters scalability bottlenecks. One reason is that applying compression techniques to FSDP is challenging: as the vast majority of the communication involves the model's weights, direct compression alters convergence and leads to accuracy loss. We present QSDP, a variant of FSDP which supports both gradient and weight quantization with theoretical guarantees, is simple to implement and has essentially no overheads. To derive QSDP we prove that a natural modification of SGD achieves convergence even when we only maintain quantized weights, and thus the domain over which we train consists of quantized points and is, therefore, highly non-convex. We validate this approach by training GPT-family models with up to 1.3 billion parameters on a multi-node cluster. Experiments show that QSDP preserves model accuracy, while completely removing the communication bottlenecks of FSDP, providing end-to-end speedups of up to 2.2x.

We propose Falcon, an end-to-end 3-party protocol for efficient private training and inference of large machine learning models. Falcon presents four main advantages - (i) It is highly expressive with support for high capacity networks such as VGG16 (ii) it supports batch normalization which is important for training complex networks such as AlexNet (iii) Falcon guarantees security with abort against malicious adversaries, assuming an honest majority (iv) Lastly, Falcon presents new theoretical insights for protocol design that make it highly efficient and allow it to outperform existing secure deep learning solutions. Compared to prior art for private inference, we are about 8x faster than SecureNN (PETS'19) on average and comparable to ABY3 (CCS'18). We are about 16-200x more communication efficient than either of these. For private training, we are about 6x faster than SecureNN, 4.4x faster than ABY3 and about 2-60x more communication efficient. Our experiments in the WAN setting show that over large networks and datasets, compute operations dominate the overall latency of MPC, as opposed to the communication.

The rapid advancements in computing dramatically increase the scale and cost of training Large Language Models (LLMs). Accurately predicting downstream task performance prior to model training is crucial for efficient resource allocation, yet remains challenging due to two primary constraints: (1) the "emergence phenomenon", wherein downstream performance metrics become meaningful only after extensive training, which limits the ability to use smaller models for prediction; (2) Uneven task difficulty distributions and the absence of consistent scaling laws, resulting in substantial metric variability. Existing performance prediction methods suffer from limited accuracy and reliability, thereby impeding the assessment of potential LLM capabilities. To address these challenges, we propose a Clustering-On-Difficulty (COD) downstream performance prediction framework. COD first constructs a predictable support subset by clustering tasks based on difficulty features, strategically excluding non-emergent and non-scalable clusters. The scores on the selected subset serve as effective intermediate predictors of downstream performance on the full evaluation set. With theoretical support, we derive a mapping function that transforms performance metrics from the predictable subset to the full evaluation set, thereby ensuring accurate extrapolation of LLM downstream performance. The proposed method has been applied to predict performance scaling for a 70B LLM, providing actionable insights for training resource allocation and assisting in monitoring the training process. Notably, COD achieves remarkable predictive accuracy on the 70B LLM by leveraging an ensemble of small models, demonstrating an absolute mean deviation of 1.36% across eight important LLM evaluation benchmarks.

Sparse mixture of experts (SMoE) is an effective solution for scaling up model capacity without increasing the computational costs. A crucial component of SMoE is the router, responsible for directing the input to relevant experts; however, it also presents a major weakness, leading to routing inconsistencies and representation collapse issues. Instead of fixing the router like previous works, we propose an alternative that assigns experts to input via indirection, which employs the discrete representation of input that points to the expert. The discrete representations are learnt via vector quantization, resulting in a new architecture dubbed Vector-Quantized Mixture of Experts (VQMoE). We provide theoretical support and empirical evidence demonstrating the VQMoE's ability to overcome the challenges present in traditional routers. Through extensive evaluations on both large language models and vision tasks for pre-training and fine-tuning, we show that VQMoE achieves a 28% improvement in robustness compared to other SMoE routing methods, while maintaining strong performance in fine-tuning tasks.

In cooperative multi-agent reinforcement learning (MARL), agents aim to achieve a common goal, such as defeating enemies or scoring a goal. Existing MARL algorithms are effective but still require significant learning time and often get trapped in local optima by complex tasks, subsequently failing to discover a goal-reaching policy. To address this, we introduce Efficient episodic Memory Utilization (EMU) for MARL, with two primary objectives: (a) accelerating reinforcement learning by leveraging semantically coherent memory from an episodic buffer and (b) selectively promoting desirable transitions to prevent local convergence. To achieve (a), EMU incorporates a trainable encoder/decoder structure alongside MARL, creating coherent memory embeddings that facilitate exploratory memory recall. To achieve (b), EMU introduces a novel reward structure called episodic incentive based on the desirability of states. This reward improves the TD target in Q-learning and acts as an additional incentive for desirable transitions. We provide theoretical support for the proposed incentive and demonstrate the effectiveness of EMU compared to conventional episodic control. The proposed method is evaluated in StarCraft II and Google Research Football, and empirical results indicate further performance improvement over state-of-the-art methods.

Model merging has recently emerged as a cost-efficient paradigm for multi-task learning. Among current approaches, task arithmetic stands out for its simplicity and effectiveness. In this paper, we motivate the effectiveness of task vectors by linking them to multi-task gradients. We show that in a single-epoch scenario, task vectors are mathematically equivalent to the gradients obtained via gradient descent in a multi-task setting, and still approximate these gradients in subsequent epochs. Furthermore, we show that task vectors perform optimally when equality is maintained, and their effectiveness is largely driven by the first epoch's gradient. Building on this insight, we propose viewing model merging as a single step in an iterative process that Alternates between Tuning and Merging (ATM). This method acts as a bridge between model merging and multi-task gradient descent, achieving state-of-the-art results with the same data and computational requirements. We extensively evaluate ATM across diverse settings, achieving up to 20% higher accuracy in computer vision and NLP tasks, compared to the best baselines. Finally, we provide both empirical and theoretical support for its effectiveness, demonstrating increased orthogonality between task vectors and proving that ATM minimizes an upper bound on the loss obtained by jointly finetuning all tasks.

In the field of image editing, three core challenges persist: controllability, background preservation, and efficiency. Inversion-based methods rely on time-consuming optimization to preserve the features of the initial images, which results in low efficiency due to the requirement for extensive network inference. Conversely, inversion-free methods lack theoretical support for background similarity, as they circumvent the issue of maintaining initial features to achieve efficiency. As a consequence, none of these methods can achieve both high efficiency and background consistency. To tackle the challenges and the aforementioned disadvantages, we introduce PostEdit, a method that incorporates a posterior scheme to govern the diffusion sampling process. Specifically, a corresponding measurement term related to both the initial features and Langevin dynamics is introduced to optimize the estimated image generated by the given target prompt. Extensive experimental results indicate that the proposed PostEdit achieves state-of-the-art editing performance while accurately preserving unedited regions. Furthermore, the method is both inversion- and training-free, necessitating approximately 1.5 seconds and 18 GB of GPU memory to generate high-quality results.

The last decade has witnessed a boom of deep learning research and applications achieving state-of-the-art results in various domains. However, most advances have been established empirically, and their theoretical analysis remains lacking. One major issue is that our current interpretation of neural networks (NNs) as function approximators is too generic to support in-depth analysis. In this paper, we remedy this by proposing an alternative interpretation that identifies NNs as chain graphs (CGs) and feed-forward as an approximate inference procedure. The CG interpretation specifies the nature of each NN component within the rich theoretical framework of probabilistic graphical models, while at the same time remains general enough to cover real-world NNs with arbitrary depth, multi-branching and varied activations, as well as common structures including convolution / recurrent layers, residual block and dropout. We demonstrate with concrete examples that the CG interpretation can provide novel theoretical support and insights for various NN techniques, as well as derive new deep learning approaches such as the concept of partially collapsed feed-forward inference. It is thus a promising framework that deepens our understanding of neural networks and provides a coherent theoretical formulation for future deep learning research.

Multi-modal (vision-language) models, such as CLIP, are replacing traditional supervised pre-training models (e.g., ImageNet-based pre-training) as the new generation of visual foundation models. These models with robust and aligned semantic representations learned from billions of internet image-text pairs and can be applied to various downstream tasks in a zero-shot manner. However, in some fine-grained domains like medical imaging and remote sensing, the performance of multi-modal foundation models often leaves much to be desired. Consequently, many researchers have begun to explore few-shot adaptation methods for these models, gradually deriving three main technical approaches: 1) prompt-based methods, 2) adapter-based methods, and 3) external knowledge-based methods. Nevertheless, this rapidly developing field has produced numerous results without a comprehensive survey to systematically organize the research progress. Therefore, in this survey, we introduce and analyze the research advancements in few-shot adaptation methods for multi-modal models, summarizing commonly used datasets and experimental setups, and comparing the results of different methods. In addition, due to the lack of reliable theoretical support for existing methods, we derive the few-shot adaptation generalization error bound for multi-modal models. The theorem reveals that the generalization error of multi-modal foundation models is constrained by three factors: domain gap, model capacity, and sample size. Based on this, we propose three possible solutions from the following aspects: 1) adaptive domain generalization, 2) adaptive model selection, and 3) adaptive knowledge utilization.

Single hyperspectral image super-resolution (single-HSI-SR) aims to restore a high-resolution hyperspectral image from a low-resolution observation. However, the prevailing CNN-based approaches have shown limitations in building long-range dependencies and capturing interaction information between spectral features. This results in inadequate utilization of spectral information and artifacts after upsampling. To address this issue, we propose ESSAformer, an ESSA attention-embedded Transformer network for single-HSI-SR with an iterative refining structure. Specifically, we first introduce a robust and spectral-friendly similarity metric, \ie, the spectral correlation coefficient of the spectrum (SCC), to replace the original attention matrix and incorporates inductive biases into the model to facilitate training. Built upon it, we further utilize the kernelizable attention technique with theoretical support to form a novel efficient SCC-kernel-based self-attention (ESSA) and reduce attention computation to linear complexity. ESSA enlarges the receptive field for features after upsampling without bringing much computation and allows the model to effectively utilize spatial-spectral information from different scales, resulting in the generation of more natural high-resolution images. Without the need for pretraining on large-scale datasets, our experiments demonstrate ESSA's effectiveness in both visual quality and quantitative results.

To have a better understanding and usage of Convolution Neural Networks (CNNs), the visualization and interpretation of CNNs has attracted increasing attention in recent years. In particular, several Class Activation Mapping (CAM) methods have been proposed to discover the connection between CNN's decision and image regions. In spite of the reasonable visualization, lack of clear and sufficient theoretical support is the main limitation of these methods. In this paper, we introduce two axioms -- Conservation and Sensitivity -- to the visualization paradigm of the CAM methods. Meanwhile, a dedicated Axiom-based Grad-CAM (XGrad-CAM) is proposed to satisfy these axioms as much as possible. Experiments demonstrate that XGrad-CAM is an enhanced version of Grad-CAM in terms of conservation and sensitivity. It is able to achieve better visualization performance than Grad-CAM, while also be class-discriminative and easy-to-implement compared with Grad-CAM++ and Ablation-CAM. The code is available at https://github.com/Fu0511/XGrad-CAM.

In-context learning is a promising paradigm that utilizes in-context examples as prompts for the predictions of large language models. These prompts are crucial for achieving strong performance. However, since the prompts need to be sampled from a large volume of annotated examples, finding the right prompt may result in high annotation costs. To address this challenge, this paper introduces an influence-driven selective annotation method that aims to minimize annotation costs while improving the quality of in-context examples. The essence of our method is to select a pivotal subset from a large-scale unlabeled data pool to annotate for the subsequent sampling of prompts. Specifically, a directed graph is first constructed to represent unlabeled data. Afterward, the influence of candidate unlabeled subsets is quantified with a diffusion process. A simple yet effective greedy algorithm for unlabeled data selection is lastly introduced. It iteratively selects the data if it provides a maximum marginal gain with respect to quantified influence. Compared with previous efforts on selective annotations, our influence-driven method works in an end-to-end manner, avoids an intractable explicit balance between data diversity and representativeness, and enjoys theoretical support. Experiments confirm the superiority of the proposed method on various benchmarks, achieving better performance under lower time consumption during subset selection. The project page is available at https://skzhang1.github.io/IDEAL/.

Click-based interactive segmentation (IS) aims to extract the target objects under user interaction. For this task, most of the current deep learning (DL)-based methods mainly follow the general pipelines of semantic segmentation. Albeit achieving promising performance, they do not fully and explicitly utilize and propagate the click information, inevitably leading to unsatisfactory segmentation results, even at clicked points. Against this issue, in this paper, we propose to formulate the IS task as a Gaussian process (GP)-based pixel-wise binary classification model on each image. To solve this model, we utilize amortized variational inference to approximate the intractable GP posterior in a data-driven manner and then decouple the approximated GP posterior into double space forms for efficient sampling with linear complexity. Then, we correspondingly construct a GP classification framework, named GPCIS, which is integrated with the deep kernel learning mechanism for more flexibility. The main specificities of the proposed GPCIS lie in: 1) Under the explicit guidance of the derived GP posterior, the information contained in clicks can be finely propagated to the entire image and then boost the segmentation; 2) The accuracy of predictions at clicks has good theoretical support. These merits of GPCIS as well as its good generality and high efficiency are substantiated by comprehensive experiments on several benchmarks, as compared with representative methods both quantitatively and qualitatively.

We establish a new theoretical framework for learning under multi-class, instance-dependent label noise. This framework casts learning with label noise as a form of domain adaptation, in particular, domain adaptation under posterior drift. We introduce the concept of relative signal strength (RSS), a pointwise measure that quantifies the transferability from noisy to clean posterior. Using RSS, we establish nearly matching upper and lower bounds on the excess risk. Our theoretical findings support the simple Noise Ignorant Empirical Risk Minimization (NI-ERM) principle, which minimizes empirical risk while ignoring label noise. Finally, we translate this theoretical insight into practice: by using NI-ERM to fit a linear classifier on top of a self-supervised feature extractor, we achieve state-of-the-art performance on the CIFAR-N data challenge.

Despite the great success of Transformer networks in various applications such as natural language processing and computer vision, their theoretical aspects are not well understood. In this paper, we study the approximation and estimation ability of Transformers as sequence-to-sequence functions with infinite dimensional inputs. Although inputs and outputs are both infinite dimensional, we show that when the target function has anisotropic smoothness, Transformers can avoid the curse of dimensionality due to their feature extraction ability and parameter sharing property. In addition, we show that even if the smoothness changes depending on each input, Transformers can estimate the importance of features for each input and extract important features dynamically. Then, we proved that Transformers achieve similar convergence rate as in the case of the fixed smoothness. Our theoretical results support the practical success of Transformers for high dimensional data.

Groundbreaking advancements in text-to-image generation have recently been achieved with the emergence of diffusion models. These models exhibit a remarkable ability to generate highly artistic and intricately detailed images based on textual prompts. However, obtaining desired generation outcomes often necessitates repetitive trials of manipulating text prompts just like casting spells on a magic mirror, and the reason behind that is the limited capability of semantic understanding inherent in current image generation models. Specifically, existing diffusion models encode the text prompt input with a pre-trained encoder structure, which is usually trained on a limited number of image-caption pairs. The state-of-the-art large language models (LLMs) based on the decoder-only structure have shown a powerful semantic understanding capability as their architectures are more suitable for training on very large-scale unlabeled data. In this work, we propose to enhance text-to-image diffusion models by borrowing the strength of semantic understanding from large language models, and devise a simple yet effective adapter to allow the diffusion models to be compatible with the decoder-only structure. Meanwhile, we also provide a supporting theoretical analysis with various architectures (e.g., encoder-only, encoder-decoder, and decoder-only), and conduct extensive empirical evaluations to verify its effectiveness. The experimental results show that the enhanced models with our adapter module are superior to the stat-of-the-art models in terms of text-to-image generation quality and reliability.

Reinforcement learning from human feedback (RLHF) has emerged as a reliable approach to aligning large language models (LLMs) to human preferences. Among the plethora of RLHF techniques, proximal policy optimization (PPO) is of the most widely used methods. Despite its popularity, however, PPO may suffer from mode collapse, instability, and poor sample efficiency. We show that these issues can be alleviated by a novel algorithm that we refer to as Advantage-Induced Policy Alignment (APA), which leverages a squared error loss function based on the estimated advantages. We demonstrate empirically that APA consistently outperforms PPO in language tasks by a large margin, when a separate reward model is employed as the evaluator. In addition, compared with PPO, APA offers a more stable form of control over the deviation from the model's initial policy, ensuring that the model improves its performance without collapsing to deterministic output. In addition to empirical results, we also provide a theoretical justification supporting the design of our loss function.

Graph neural networks (GNNs) have shown great prowess in learning representations suitable for numerous graph-based machine learning tasks. When applied to semi-supervised node classification, GNNs are widely believed to work well due to the homophily assumption ("like attracts like"), and fail to generalize to heterophilous graphs where dissimilar nodes connect. Recent works design new architectures to overcome such heterophily-related limitations, citing poor baseline performance and new architecture improvements on a few heterophilous graph benchmark datasets as evidence for this notion. In our experiments, we empirically find that standard graph convolutional networks (GCNs) can actually achieve better performance than such carefully designed methods on some commonly used heterophilous graphs. This motivates us to reconsider whether homophily is truly necessary for good GNN performance. We find that this claim is not quite true, and in fact, GCNs can achieve strong performance on heterophilous graphs under certain conditions. Our work carefully characterizes these conditions, and provides supporting theoretical understanding and empirical observations. Finally, we examine existing heterophilous graphs benchmarks and reconcile how the GCN (under)performs on them based on this understanding.

Many cognitive approaches to well-being, such as recognizing and reframing unhelpful thoughts, have received considerable empirical support over the past decades, yet still lack truly widespread adoption in self-help format. A barrier to that adoption is a lack of adequately specific and diverse dedicated practice material. This work examines whether current language models can be leveraged to both produce a virtually unlimited quantity of practice material illustrating standard unhelpful thought patterns matching specific given contexts, and generate suitable positive reframing proposals. We propose PATTERNREFRAME, a novel dataset of about 10k examples of thoughts containing unhelpful thought patterns conditioned on a given persona, accompanied by about 27k positive reframes. By using this dataset to train and/or evaluate current models, we show that existing models can already be powerful tools to help generate an abundance of tailored practice material and hypotheses, with no or minimal additional model training required.

Emotional support is a crucial ability for many conversation scenarios, including social interactions, mental health support, and customer service chats. Following reasonable procedures and using various support skills can help to effectively provide support. However, due to the lack of a well-designed task and corpora of effective emotional support conversations, research on building emotional support into dialog systems remains untouched. In this paper, we define the Emotional Support Conversation (ESC) task and propose an ESC Framework, which is grounded on the Helping Skills Theory. We construct an Emotion Support Conversation dataset (ESConv) with rich annotation (especially support strategy) in a help-seeker and supporter mode. To ensure a corpus of high-quality conversations that provide examples of effective emotional support, we take extensive effort to design training tutorials for supporters and several mechanisms for quality control during data collection. Finally, we evaluate state-of-the-art dialog models with respect to the ability to provide emotional support. Our results show the importance of support strategies in providing effective emotional support and the utility of ESConv in training more emotional support systems.

I propose a version of quantum mechanics featuring a discrete and finite number of states that is plausibly a model of the real world. The model is based on standard unitary quantum theory of a closed system with a finite-dimensional Hilbert space. Given certain simple conditions on the spectrum of the Hamiltonian, Schr\"odinger evolution is periodic, and it is straightforward to replace continuous time with a discrete version, with the result that the system only visits a discrete and finite set of state vectors. The biggest challenges to the viability of such a model come from cosmological considerations. The theory may have implications for questions of mathematical realism and finitism.

Informally, the 'linear representation hypothesis' is the idea that high-level concepts are represented linearly as directions in some representation space. In this paper, we address two closely related questions: What does "linear representation" actually mean? And, how do we make sense of geometric notions (e.g., cosine similarity or projection) in the representation space? To answer these, we use the language of counterfactuals to give two formalizations of "linear representation", one in the output (word) representation space, and one in the input (sentence) space. We then prove these connect to linear probing and model steering, respectively. To make sense of geometric notions, we use the formalization to identify a particular (non-Euclidean) inner product that respects language structure in a sense we make precise. Using this causal inner product, we show how to unify all notions of linear representation. In particular, this allows the construction of probes and steering vectors using counterfactual pairs. Experiments with LLaMA-2 demonstrate the existence of linear representations of concepts, the connection to interpretation and control, and the fundamental role of the choice of inner product.

This paper provides theoretical insights into why and how deep learning can generalize well, despite its large capacity, complexity, possible algorithmic instability, nonrobustness, and sharp minima, responding to an open question in the literature. We also discuss approaches to provide non-vacuous generalization guarantees for deep learning. Based on theoretical observations, we propose new open problems and discuss the limitations of our results.

One of the main indicators of scientific development of a given country is the number of papers published in high impact scholarly journals. Many countries introduced performance-based research funding systems (PRFSs) to create a more competitive environment where prolific researchers get rewarded with subsidies to increase both the quantity and quality of papers. Yet, subsidies do not always function as a leverage to improve the citation impact of scholarly papers. This paper investigates the effect of the publication support system of Turkey (TR) on the citation impact of papers authored by Turkish researchers. Based on a stratified probabilistic sample of 4,521 TR-addressed papers, it compares the number of citations to determine if supported papers were cited more often than those of not supported ones, and if they were published in journals with relatively higher citation impact in terms of journal impact factors, article influence scores and quartiles. Both supported and not supported papers received comparable number of citations per paper, and were published in journals with similar citation impact values. Findings suggest that subsidies do not seem to be an effective incentive to improve the quality of scholarly papers. Such support programs should therefore be reconsidered.

How can a robot provide unobtrusive physical support within a group of humans? We present Attentive Support, a novel interaction concept for robots to support a group of humans. It combines scene perception, dialogue acquisition, situation understanding, and behavior generation with the common-sense reasoning capabilities of Large Language Models (LLMs). In addition to following user instructions, Attentive Support is capable of deciding when and how to support the humans, and when to remain silent to not disturb the group. With a diverse set of scenarios, we show and evaluate the robot's attentive behavior, which supports and helps the humans when required, while not disturbing if no help is needed.

With infinitely many high-quality data points, infinite computational power, an infinitely large foundation model with a perfect training algorithm and guaranteed zero generalization error on the pretext task, can the model be used for everything? This question cannot be answered by the existing theory of representation, optimization or generalization, because the issues they mainly investigate are assumed to be nonexistent here. In this paper, we show that category theory provides powerful machinery to answer this question. We have proved three results. The first one limits the power of prompt-based learning, saying that the model can solve a downstream task with prompts if and only if the task is representable. The second one says fine tuning does not have this limit, as a foundation model with the minimum required power (up to symmetry) can theoretically solve downstream tasks for the category defined by pretext task, with fine tuning and enough resources. Our final result can be seen as a new type of generalization theorem, showing that the foundation model can generate unseen objects from the target category (e.g., images) using the structural information from the source category (e.g., texts). Along the way, we provide a categorical framework for supervised and self-supervised learning, which might be of independent interest.

Human interactions are deeply rooted in the interplay of thoughts, beliefs, and desires made possible by Theory of Mind (ToM): our cognitive ability to understand the mental states of ourselves and others. Although ToM may come naturally to us, emulating it presents a challenge to even the most advanced Large Language Models (LLMs). Recent improvements to LLMs' reasoning capabilities from simple yet effective prompting techniques such as Chain-of-Thought have seen limited applicability to ToM. In this paper, we turn to the prominent cognitive science theory "Simulation Theory" to bridge this gap. We introduce SimToM, a novel two-stage prompting framework inspired by Simulation Theory's notion of perspective-taking. To implement this idea on current ToM benchmarks, SimToM first filters context based on what the character in question knows before answering a question about their mental state. Our approach, which requires no additional training and minimal prompt-tuning, shows substantial improvement over existing methods, and our analysis reveals the importance of perspective-taking to Theory-of-Mind capabilities. Our findings suggest perspective-taking as a promising direction for future research into improving LLMs' ToM capabilities.

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in a theory friendly setup, and highlight several insights for SSL practitioners that arise from our theory.

Continual learning (CL) is a setting in which an agent has to learn from an incoming stream of data during its entire lifetime. Although major advances have been made in the field, one recurring problem which remains unsolved is that of Catastrophic Forgetting (CF). While the issue has been extensively studied empirically, little attention has been paid from a theoretical angle. In this paper, we show that the impact of CF increases as two tasks increasingly align. We introduce a measure of task similarity called the NTK overlap matrix which is at the core of CF. We analyze common projected gradient algorithms and demonstrate how they mitigate forgetting. Then, we propose a variant of Orthogonal Gradient Descent (OGD) which leverages structure of the data through Principal Component Analysis (PCA). Experiments support our theoretical findings and show how our method can help reduce CF on classical CL datasets.

Diffusion language models have emerged as a promising approach for text generation. One would naturally expect this method to be an efficient replacement for autoregressive models since multiple tokens can be sampled in parallel during each diffusion step. However, its efficiency-accuracy trade-off is not yet well understood. In this paper, we present a rigorous theoretical analysis of a widely used type of diffusion language model, the Masked Diffusion Model (MDM), and find that its effectiveness heavily depends on the target evaluation metric. Under mild conditions, we prove that when using perplexity as the metric, MDMs can achieve near-optimal perplexity in sampling steps regardless of sequence length, demonstrating that efficiency can be achieved without sacrificing performance. However, when using the sequence error rate--which is important for understanding the "correctness" of a sequence, such as a reasoning chain--we show that the required sampling steps must scale linearly with sequence length to obtain "correct" sequences, thereby eliminating MDM's efficiency advantage over autoregressive models. Our analysis establishes the first theoretical foundation for understanding the benefits and limitations of MDMs. All theoretical findings are supported by empirical studies.

The connections among natural language processing and argumentation theory are becoming stronger in the latest years, with a growing amount of works going in this direction, in different scenarios and applying heterogeneous techniques. In this paper, we present two datasets we built to cope with the combination of the Textual Entailment framework and bipolar abstract argumentation. In our approach, such datasets are used to automatically identify through a Textual Entailment system the relations among the arguments (i.e., attack, support), and then the resulting bipolar argumentation graphs are analyzed to compute the accepted arguments.

Backpropagation-based visualizations have been proposed to interpret convolutional neural networks (CNNs), however a theory is missing to justify their behaviors: Guided backpropagation (GBP) and deconvolutional network (DeconvNet) generate more human-interpretable but less class-sensitive visualizations than saliency map. Motivated by this, we develop a theoretical explanation revealing that GBP and DeconvNet are essentially doing (partial) image recovery which is unrelated to the network decisions. Specifically, our analysis shows that the backward ReLU introduced by GBP and DeconvNet, and the local connections in CNNs are the two main causes of compelling visualizations. Extensive experiments are provided that support the theoretical analysis.

Leveraging mathematical Large Language Models (LLMs) for proof generation is a fundamental topic in LLMs research. We argue that the ability of current LLMs to prove statements largely depends on whether they have encountered the relevant proof process during training. This reliance limits their deeper understanding of mathematical theorems and related concepts. Inspired by the pedagogical method of "proof by counterexamples" commonly used in human mathematics education, our work aims to enhance LLMs' ability to conduct mathematical reasoning and proof through counterexamples. Specifically, we manually create a high-quality, university-level mathematical benchmark, CounterMATH, which requires LLMs to prove mathematical statements by providing counterexamples, thereby assessing their grasp of mathematical concepts. Additionally, we develop a data engineering framework to automatically obtain training data for further model improvement. Extensive experiments and detailed analyses demonstrate that CounterMATH is challenging, indicating that LLMs, such as OpenAI o1, have insufficient counterexample-driven proof capabilities. Moreover, our exploration into model training reveals that strengthening LLMs' counterexample-driven conceptual reasoning abilities is crucial for improving their overall mathematical capabilities. We believe that our work offers new perspectives on the community of mathematical LLMs.

Backpropagation (BP) is the most successful and widely used algorithm in deep learning. However, the computations required by BP are challenging to reconcile with known neurobiology. This difficulty has stimulated interest in more biologically plausible alternatives to BP. One such algorithm is the inference learning algorithm (IL). IL has close connections to neurobiological models of cortical function and has achieved equal performance to BP on supervised learning and auto-associative tasks. In contrast to BP, however, the mathematical foundations of IL are not well-understood. Here, we develop a novel theoretical framework for IL. Our main result is that IL closely approximates an optimization method known as implicit stochastic gradient descent (implicit SGD), which is distinct from the explicit SGD implemented by BP. Our results further show how the standard implementation of IL can be altered to better approximate implicit SGD. Our novel implementation considerably improves the stability of IL across learning rates, which is consistent with our theory, as a key property of implicit SGD is its stability. We provide extensive simulation results that further support our theoretical interpretations and also demonstrate IL achieves quicker convergence when trained with small mini-batches while matching the performance of BP for large mini-batches.

There is great potential to apply machine learning in the area of numerical lattice quantum field theory, but full exploitation of that potential will require new strategies. In this white paper for the Snowmass community planning process, we discuss the unique requirements of machine learning for lattice quantum field theory research and outline what is needed to enable exploration and deployment of this approach in the future.

Causal effects are usually studied in terms of the means of counterfactual distributions, which may be insufficient in many scenarios. Given a class of densities known up to normalizing constants, we propose to model counterfactual distributions by minimizing kernel Stein discrepancies in a doubly robust manner. This enables the estimation of counterfactuals over large classes of distributions while exploiting the desired double robustness. We present a theoretical analysis of the proposed estimator, providing sufficient conditions for consistency and asymptotic normality, as well as an examination of its empirical performance.

Recent large language models often answer factual questions correctly. But users can't trust any given claim a model makes without fact-checking, because language models can hallucinate convincing nonsense. In this work we use reinforcement learning from human preferences (RLHP) to train "open-book" QA models that generate answers whilst also citing specific evidence for their claims, which aids in the appraisal of correctness. Supporting evidence is drawn from multiple documents found via a search engine, or from a single user-provided document. Our 280 billion parameter model, GopherCite, is able to produce answers with high quality supporting evidence and abstain from answering when unsure. We measure the performance of GopherCite by conducting human evaluation of answers to questions in a subset of the NaturalQuestions and ELI5 datasets. The model's response is found to be high-quality 80\% of the time on this Natural Questions subset, and 67\% of the time on the ELI5 subset. Abstaining from the third of questions for which it is most unsure improves performance to 90\% and 80\% respectively, approaching human baselines. However, analysis on the adversarial TruthfulQA dataset shows why citation is only one part of an overall strategy for safety and trustworthiness: not all claims supported by evidence are true.

Moral foundations theory (MFT) is a psychological assessment tool that decomposes human moral reasoning into five factors, including care/harm, liberty/oppression, and sanctity/degradation (Graham et al., 2009). People vary in the weight they place on these dimensions when making moral decisions, in part due to their cultural upbringing and political ideology. As large language models (LLMs) are trained on datasets collected from the internet, they may reflect the biases that are present in such corpora. This paper uses MFT as a lens to analyze whether popular LLMs have acquired a bias towards a particular set of moral values. We analyze known LLMs and find they exhibit particular moral foundations, and show how these relate to human moral foundations and political affiliations. We also measure the consistency of these biases, or whether they vary strongly depending on the context of how the model is prompted. Finally, we show that we can adversarially select prompts that encourage the moral to exhibit a particular set of moral foundations, and that this can affect the model's behavior on downstream tasks. These findings help illustrate the potential risks and unintended consequences of LLMs assuming a particular moral stance.

Logical reading comprehension is a challenging task that entails grasping the underlying semantics of text and applying reasoning to deduce the correct answer. Prior researches have primarily focused on enhancing logical reasoning capabilities through Chain-of-Thought (CoT) or data augmentation. However, previous work constructing chain-of-thought rationales concentrates solely on analyzing correct options, neglecting the incorrect alternatives. Addtionally, earlier efforts on data augmentation by altering contexts rely on rule-based methods, which result in generated contexts that lack diversity and coherence. To address these issues, we propose a Premise-Oriented Data Augmentation (PODA) framework. This framework can generate CoT rationales including analyses for both correct and incorrect options, while constructing diverse and high-quality counterfactual contexts from incorrect candidate options. We integrate summarizing premises and identifying premises for each option into rationales. Subsequently, we employ multi-step prompts with identified premises to construct counterfactual context. To facilitate the model's capabilities to better differentiate the reasoning process associated with each option, we introduce a novel thought-path contrastive learning method that compares reasoning paths between the original and counterfactual samples. Experimental results on three representative LLMs demonstrate that our method can improve the baselines substantially across two challenging logical reasoning benchmarks (ReClor and LogiQA 2.0). The data and code are released at https://github.com/lalalamdbf/TPReasoner.

In this paper, we present and implement a multi-dimensional, modular framework for performing deep argument analysis (DeepA2) using current pre-trained language models (PTLMs). ArgumentAnalyst -- a T5 model (Raffel et al. 2020) set up and trained within DeepA2 -- reconstructs argumentative texts, which advance an informal argumentation, as valid arguments: It inserts, e.g., missing premises and conclusions, formalizes inferences, and coherently links the logical reconstruction to the source text. We create a synthetic corpus for deep argument analysis, and evaluate ArgumentAnalyst on this new dataset as well as on existing data, specifically EntailmentBank (Dalvi et al. 2021). Our empirical findings vindicate the overall framework and highlight the advantages of a modular design, in particular its ability to emulate established heuristics (such as hermeneutic cycles), to explore the model's uncertainty, to cope with the plurality of correct solutions (underdetermination), and to exploit higher-order evidence.

As we increasingly seek guidance from LLMs for decision-making in daily life, many of these decisions are not clear-cut and depend significantly on the personal values and ethical standards of the users. We present DailyDilemmas, a dataset of 1,360 moral dilemmas encountered in everyday life. Each dilemma includes two possible actions and with each action, the affected parties and human values invoked. Based on these dilemmas, we consolidated a set of human values across everyday topics e.g., interpersonal relationships, workplace, and environmental issues. We evaluated LLMs on these dilemmas to determine what action they will take and the values represented by these actions. Then, we analyzed these values through the lens of five popular theories inspired by sociology, psychology and philosophy. These theories are: World Value Survey, Moral Foundation Theory, Maslow's Hierarchy of Needs, Aristotle's Virtues, and Plutchik Wheel of Emotion. We find that LLMs are most aligned with the self-expression over survival values in terms of World Value Survey, care over loyalty in Moral Foundation Theory. Interestingly, we find large preferences differences in models for some core values such as truthfulness e.g., Mixtral-8x7B model tends to neglect it by 9.7% while GPT-4-turbo model tends to select it by 9.4%. We also study the recent guidance released by OpenAI (ModelSpec), and Anthropic (Constitutional AI) to understand how their released principles reflect their actual value prioritization when facing nuanced moral reasoning in daily-life settings. We find that end users cannot effectively steer such prioritization using system prompts.

We introduce a benchmark to evaluate the capability of AI to solve problems in theoretical physics, focusing on high-energy theory and cosmology. The first iteration of our benchmark consists of 57 problems of varying difficulty, from undergraduate to research level. These problems are novel in the sense that they do not come from public problem collections. We evaluate our data set on various open and closed language models, including o3-mini, o1, DeepSeek-R1, GPT-4o and versions of Llama and Qwen. While we find impressive progress in model performance with the most recent models, our research-level difficulty problems are mostly unsolved. We address challenges of auto-verifiability and grading, and discuss common failure modes. While currently state-of-the art models are still of limited use for researchers, our results show that AI assisted theoretical physics research may become possible in the near future. We discuss the main obstacles towards this goal and possible strategies to overcome them. The public problems and solutions, results for various models, and updates to the data set and score distribution, are available on the website of the dataset tpbench.org.

This work provides an explanatory view of how LLMs can apply moral reasoning to both criticize and defend sexist language. We assessed eight large language models, all of which demonstrated the capability to provide explanations grounded in varying moral perspectives for both critiquing and endorsing views that reflect sexist assumptions. With both human and automatic evaluation, we show that all eight models produce comprehensible and contextually relevant text, which is helpful in understanding diverse views on how sexism is perceived. Also, through analysis of moral foundations cited by LLMs in their arguments, we uncover the diverse ideological perspectives in models' outputs, with some models aligning more with progressive or conservative views on gender roles and sexism. Based on our observations, we caution against the potential misuse of LLMs to justify sexist language. We also highlight that LLMs can serve as tools for understanding the roots of sexist beliefs and designing well-informed interventions. Given this dual capacity, it is crucial to monitor LLMs and design safety mechanisms for their use in applications that involve sensitive societal topics, such as sexism.

This book provides an inviting tour through sheaf theory, from the perspective of applied category theory and pitched at a less specialized audience than is typical with introductions to sheaves. The book makes it as easy as possible for the reader new to sheaves, by motivating and developing the theory via a broad range of concrete examples and explicit constructions, including applications to n-colorings of graphs, satellite data, chess problems, Bayes nets, musical performance, complexes, and more. Included is an extended first chapter introducing and motivating all the necessary category-theoretical background, again with a strong emphasis on concrete examples. A new and unabridged version (including a fifth chapter on more advanced topics and a conclusion) will be available with MIT Press.

Deep Learning is often depicted as a trio of data-architecture-loss. Yet, recent Self Supervised Learning (SSL) solutions have introduced numerous additional design choices, e.g., a projector network, positive views, or teacher-student networks. These additions pose two challenges. First, they limit the impact of theoretical studies that often fail to incorporate all those intertwined designs. Second, they slow-down the deployment of SSL methods to new domains as numerous hyper-parameters need to be carefully tuned. In this study, we bring forward the surprising observation that--at least for pretraining datasets of up to a few hundred thousands samples--the additional designs introduced by SSL do not contribute to the quality of the learned representations. That finding not only provides legitimacy to existing theoretical studies, but also simplifies the practitioner's path to SSL deployment in numerous small and medium scale settings. Our finding answers a long-lasting question: the often-experienced sensitivity to training settings and hyper-parameters encountered in SSL come from their design, rather than the absence of supervised guidance.

This paper reports the first brain-inspired large language model (BriLLM). This is a non-Transformer, non-GPT, non-traditional machine learning input-output controlled generative language model. The model is based on the Signal Fully-connected flowing (SiFu) definition on the directed graph in terms of the neural network, and has the interpretability of all nodes on the graph of the whole model, instead of the traditional machine learning model that only has limited interpretability at the input and output ends. In the language model scenario, the token is defined as a node in the graph. A randomly shaped or user-defined signal flow flows between nodes on the principle of "least resistance" along paths. The next token or node to be predicted or generated is the target of the signal flow. As a language model, BriLLM theoretically supports infinitely long n-gram models when the model size is independent of the input and predicted length of the model. The model's working signal flow provides the possibility of recall activation and innate multi-modal support similar to the cognitive patterns of the human brain. At present, we released the first BriLLM version in Chinese, with 4000 tokens, 32-dimensional node width, 16-token long sequence prediction ability, and language model prediction performance comparable to GPT-1. More computing power will help us explore the infinite possibilities depicted above.

This study explores the proactive ability of LLMs to seek user support. We propose metrics to evaluate the trade-off between performance improvements and user burden, and investigate whether LLMs can determine when to request help under varying information availability. Our experiments show that without external feedback, many LLMs struggle to recognize their need for user support. The findings highlight the importance of external signals and provide insights for future research on improving support-seeking strategies. Source code: https://github.com/appier-research/i-need-help

With the development in cognitive science and Large Language Models (LLMs), increasing connections have come to light between these two distinct fields. Building upon these connections, we propose a conjecture suggesting the existence of a duality between LLMs and Tulving's theory of memory. We identify a potential correspondence between Tulving's synergistic ecphory model (SEM) of retrieval and the emergent abilities observed in LLMs, serving as supporting evidence for our conjecture. Furthermore, we speculate that consciousness may be considered a form of emergent ability based on this duality. We also discuss how other theories of consciousness intersect with our research.

One well motivated explanation method for classifiers leverages counterfactuals which are hypothetical events identical to real observations in all aspects except for one categorical feature. Constructing such counterfactual poses specific challenges for texts, however, as some attribute values may not necessarily align with plausible real-world events. In this paper we propose a simple method for generating counterfactuals by intervening in the space of text representations which bypasses this limitation. We argue that our interventions are minimally disruptive and that they are theoretically sound as they align with counterfactuals as defined in Pearl's causal inference framework. To validate our method, we first conduct experiments on a synthetic dataset of counterfactuals, allowing for a direct comparison between classifier predictions based on ground truth counterfactuals (obtained through explicit text interventions) and our counterfactuals, derived through interventions in the representation space. Second, we study a real world scenario where our counterfactuals can be leveraged both for explaining a classifier and for bias mitigation.

Happiness computing based on large-scale online web data and machine learning methods is an emerging research topic that underpins a range of issues, from personal growth to social stability. Many advanced Machine Learning (ML) models with explanations are used to compute the happiness online assessment while maintaining high accuracy of results. However, domain knowledge constraints, such as the primary and secondary relations of happiness factors, are absent from these models, which limits the association between computing results and the right reasons for why they occurred. This article attempts to provide new insights into the explanation consistency from an empirical study perspective. Then we study how to represent and introduce domain knowledge constraints to make ML models more trustworthy. We achieve this through: (1) proving that multiple prediction models with additive factor attributions will have the desirable property of primary and secondary relations consistency, and (2) showing that factor relations with quantity can be represented as an importance distribution for encoding domain knowledge. Factor explanation difference is penalized by the Kullback-Leibler divergence-based loss among computing models. Experimental results using two online web datasets show that domain knowledge of stable factor relations exists. Using this knowledge not only improves happiness computing accuracy but also reveals more significative happiness factors for assisting decisions well.

We present a novel application of category theory for deep learning. We show how category theory can be used to understand and work with the linear layer functions of group equivariant neural networks whose layers are some tensor power space of R^{n} for the groups S_n, O(n), Sp(n), and SO(n). By using category theoretic constructions, we build a richer structure that is not seen in the original formulation of these neural networks, leading to new insights. In particular, we outline the development of an algorithm for quickly computing the result of a vector that is passed through an equivariant, linear layer for each group in question. The success of our approach suggests that category theory could be beneficial for other areas of deep learning.

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

Emotional Support Conversation (ESC) is a task aimed at alleviating individuals' emotional distress through daily conversation. Given its inherent complexity and non-intuitive nature, ESConv dataset incorporates support strategies to facilitate the generation of appropriate responses. Recently, despite the remarkable conversational ability of large language models (LLMs), previous studies have suggested that they often struggle with providing useful emotional support. Hence, this work initially analyzes the results of LLMs on ESConv, revealing challenges in selecting the correct strategy and a notable preference for a specific strategy. Motivated by these, we explore the impact of the inherent preference in LLMs on providing emotional support, and consequently, we observe that exhibiting high preference for specific strategies hinders effective emotional support, aggravating its robustness in predicting the appropriate strategy. Moreover, we conduct a methodological study to offer insights into the necessary approaches for LLMs to serve as proficient emotional supporters. Our findings emphasize that (1) low preference for specific strategies hinders the progress of emotional support, (2) external assistance helps reduce preference bias, and (3) existing LLMs alone cannot become good emotional supporters. These insights suggest promising avenues for future research to enhance the emotional intelligence of LLMs.

Great research interests have been attracted to devise AI services that are able to provide mental health support. However, the lack of corpora is a main obstacle to this research, particularly in Chinese language. In this paper, we propose PsyQA, a Chinese dataset of psychological health support in the form of question and answer pair. PsyQA is crawled from a Chinese mental health service platform, and contains 22K questions and 56K long and well-structured answers. Based on the psychological counseling theories, we annotate a portion of answer texts with typical strategies for providing support, and further present in-depth analysis of both lexical features and strategy patterns in the counseling answers. We also evaluate the performance of generating counseling answers with the generative pretrained models. Results show that utilizing strategies enhances the fluency and helpfulness of generated answers, but there is still a large space for future research.

Large language models (LLMs) are trained to imitate humans to explain human decisions. However, do LLMs explain themselves? Can they help humans build mental models of how LLMs process different inputs? To answer these questions, we propose to evaluate counterfactual simulatability of natural language explanations: whether an explanation can enable humans to precisely infer the model's outputs on diverse counterfactuals of the explained input. For example, if a model answers "yes" to the input question "Can eagles fly?" with the explanation "all birds can fly", then humans would infer from the explanation that it would also answer "yes" to the counterfactual input "Can penguins fly?". If the explanation is precise, then the model's answer should match humans' expectations. We implemented two metrics based on counterfactual simulatability: precision and generality. We generated diverse counterfactuals automatically using LLMs. We then used these metrics to evaluate state-of-the-art LLMs (e.g., GPT-4) on two tasks: multi-hop factual reasoning and reward modeling. We found that LLM's explanations have low precision and that precision does not correlate with plausibility. Therefore, naively optimizing human approvals (e.g., RLHF) may not be a sufficient solution.

Foundation models have emerged as a powerful tool for many AI problems. Despite the tremendous success of foundation models, effective adaptation to new tasks, particularly those with limited labels, remains an open question and lacks theoretical understanding. An emerging solution with recent success in vision and NLP involves finetuning a foundation model on a selection of relevant tasks, before its adaptation to a target task with limited labeled samples. In this paper, we study the theoretical justification of this multitask finetuning approach. Our theoretical analysis reveals that with a diverse set of related tasks, this multitask finetuning leads to reduced error in the target task, in comparison to directly adapting the same pretrained model. We quantify the relationship between finetuning tasks and target tasks by diversity and consistency metrics, and further propose a practical task selection algorithm. We substantiate our theoretical claims with extensive empirical evidence. Further, we present results affirming our task selection algorithm adeptly chooses related finetuning tasks, providing advantages to the model performance on target tasks. We believe our study shed new light on the effective adaptation of foundation models to new tasks that lack abundant labels. Our code is available at https://github.com/OliverXUZY/Foudation-Model_Multitask.

This article presents a theoretical framework for adapting the Common Model of Cognition to large generative network models within the field of artificial intelligence. This can be accomplished by restructuring modules within the Common Model into shadow production systems that are peripheral to a central production system, which handles higher-level reasoning based on the shadow productions' output. Implementing this novel structure within the Common Model allows for a seamless connection between cognitive architectures and generative neural networks.

Structured state-space models (SSMs) such as S4, stemming from the seminal work of Gu et al., are gaining popularity as effective approaches for modeling sequential data. Deep SSMs demonstrate outstanding performance across a diverse set of domains, at a reduced training and inference cost compared to attention-based transformers. Recent developments show that if the linear recurrence powering SSMs allows for multiplicative interactions between inputs and hidden states (e.g. GateLoop, Mamba, GLA), then the resulting architecture can surpass in both in accuracy and efficiency attention-powered foundation models trained on text, at scales of billion parameters. In this paper, we give theoretical grounding to this recent finding using tools from Rough Path Theory: we show that when random linear recurrences are equipped with simple input-controlled transitions (selectivity mechanism), then the hidden state is provably a low-dimensional projection of a powerful mathematical object called the signature of the input -- capturing non-linear interactions between tokens at distinct timescales. Our theory not only motivates the success of modern selective state-space models such as Mamba but also provides a solid framework to understand the expressive power of future SSM variants.

It is not fully understood why adversarial examples can deceive neural networks and transfer between different networks. To elucidate this, several studies have hypothesized that adversarial perturbations, while appearing as noises, contain class features. This is supported by empirical evidence showing that networks trained on mislabeled adversarial examples can still generalize well to correctly labeled test samples. However, a theoretical understanding of how perturbations include class features and contribute to generalization is limited. In this study, we provide a theoretical framework for understanding learning from perturbations using a one-hidden-layer network trained on mutually orthogonal samples. Our results highlight that various adversarial perturbations, even perturbations of a few pixels, contain sufficient class features for generalization. Moreover, we reveal that the decision boundary when learning from perturbations matches that from standard samples except for specific regions under mild conditions. The code is available at https://github.com/s-kumano/learning-from-adversarial-perturbations.

A simple and effective method for the alignment of generative models is the best-of-n policy, where n samples are drawn from a base policy, and ranked based on a reward function, and the highest ranking one is selected. A commonly used analytical expression in the literature claims that the KL divergence between the best-of-n policy and the base policy is equal to log (n) - (n-1)/n. We disprove the validity of this claim, and show that it is an upper bound on the actual KL divergence. We also explore the tightness of this upper bound in different regimes. Finally, we propose a new estimator for the KL divergence and empirically show that it provides a tight approximation through a few examples.

Adversarial training (AT) is a canonical method for enhancing the robustness of deep neural networks (DNNs). However, recent studies empirically demonstrated that it suffers from robust overfitting, i.e., a long time AT can be detrimental to the robustness of DNNs. This paper presents a theoretical explanation of robust overfitting for DNNs. Specifically, we non-trivially extend the neural tangent kernel (NTK) theory to AT and prove that an adversarially trained wide DNN can be well approximated by a linearized DNN. Moreover, for squared loss, closed-form AT dynamics for the linearized DNN can be derived, which reveals a new AT degeneration phenomenon: a long-term AT will result in a wide DNN degenerates to that obtained without AT and thus cause robust overfitting. Based on our theoretical results, we further design a method namely Adv-NTK, the first AT algorithm for infinite-width DNNs. Experiments on real-world datasets show that Adv-NTK can help infinite-width DNNs enhance comparable robustness to that of their finite-width counterparts, which in turn justifies our theoretical findings. The code is available at https://github.com/fshp971/adv-ntk.

In recent years, the community of 'explainable artificial intelligence' (XAI) has created a vast body of methods to bridge a perceived gap between model 'complexity' and 'interpretability'. However, a concrete problem to be solved by XAI methods has not yet been formally stated. As a result, XAI methods are lacking theoretical and empirical evidence for the 'correctness' of their explanations, limiting their potential use for quality-control and transparency purposes. At the same time, Haufe et al. (2014) showed, using simple toy examples, that even standard interpretations of linear models can be highly misleading. Specifically, high importance may be attributed to so-called suppressor variables lacking any statistical relation to the prediction target. This behavior has been confirmed empirically for a large array of XAI methods in Wilming et al. (2022). Here, we go one step further by deriving analytical expressions for the behavior of a variety of popular XAI methods on a simple two-dimensional binary classification problem involving Gaussian class-conditional distributions. We show that the majority of the studied approaches will attribute non-zero importance to a non-class-related suppressor feature in the presence of correlated noise. This poses important limitations on the interpretations and conclusions that the outputs of these XAI methods can afford.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

We study a new connection between a technical measure called mu-conductance that arises in the study of Markov chains for sampling convex bodies and the network community profile that characterizes size-resolved properties of clusters and communities in social and information networks. The idea of mu-conductance is similar to the traditional graph conductance, but disregards sets with small volume. We derive a sequence of optimization problems including a low-rank semi-definite program from which we can derive a lower bound on the optimal mu-conductance value. These ideas give the first theoretically sound bound on the behavior of the network community profile for a wide range of cluster sizes. The algorithm scales up to graphs with hundreds of thousands of nodes and we demonstrate how our framework validates the predicted structures of real-world graphs.

We study the joint image of lines incident to points, meaning the set of image tuples obtained from fixed cameras observing a varying 3D point-line incidence. We prove a formula for the number of complex critical points of the triangulation problem that aims to compute a 3D point-line incidence from noisy images. Our formula works for an arbitrary number of images and measures the intrinsic difficulty of this triangulation. Additionally, we conduct numerical experiments using homotopy continuation methods, comparing different approaches of triangulation of such incidences. In our setup, exploiting the incidence relations gives both a faster point reconstruction and in three views more accurate.

In this paper we introduce the concept of what we call "NUDAR" (NeUtrino Direction and Ranging), making the point that measurements of the observed energy and direction vectors can be employed to passively deduce the exact three-dimensional location and thermal power of geophysical and anthropogenic neutrino sources from even a single detector. We present the most precise background estimates to date, all handled in full three dimensions, as functions of depth and geographical location. For the present calculations, we consider a hypothetical 138 kiloton detector which can be transported to an ocean site and deployed to an operational depth. We present a Bayesian estimation framework to incorporate any a priori knowledge of the reactor that we are trying to detect, as well as the estimated uncertainty in the background and the oscillation parameters. Most importantly, we fully employ the knowledge of the reactor spectrum and the distance-dependent effects of neutrino oscillations on such spectra. The latter, in particular, makes possible determination of range from one location, given adequate signal statistics. Further, we explore the rich potential of improving detection with even modest improvements in individual neutrino direction determination. We conclude that a 300 MWth reactor can indeed be geolocated, and its operating power estimated with one or two detectors in the hundred kiloton class at ranges out to a few hundred kilometers. We note that such detectors would have natural and non-interfering utility for scientific studies of geo-neutrinos, neutrino oscillations, and astrophysical neutrinos. This motivates the development of cost effective methods of constructing and deploying such next generation detectors.

Transformers play a central role in the inner workings of large language models. We develop a mathematical framework for analyzing Transformers based on their interpretation as interacting particle systems, which reveals that clusters emerge in long time. Our study explores the underlying theory and offers new perspectives for mathematicians as well as computer scientists.

We consider multi-draft speculative sampling, where the proposal sequences are sampled independently from different draft models. At each step, a token-level draft selection scheme takes a list of valid tokens as input and produces an output token whose distribution matches that of the target model. Previous works have demonstrated that the optimal scheme (which maximizes the probability of accepting one of the input tokens) can be cast as a solution to a linear program. In this work we show that the optimal scheme can be decomposed into a two-step solution: in the first step an importance sampling (IS) type scheme is used to select one intermediate token; in the second step (single-draft) speculative sampling is applied to generate the output token. For the case of two identical draft models we further 1) establish a necessary and sufficient condition on the distributions of the target and draft models for the acceptance probability to equal one and 2) provide an explicit expression for the optimal acceptance probability. Our theoretical analysis also motives a new class of token-level selection scheme based on weighted importance sampling. Our experimental results demonstrate consistent improvements in the achievable block efficiency and token rates over baseline schemes in a number of scenarios.

Few-shot Chain-of-Thought (CoT) prompting has demonstrated strong performance in improving the reasoning capabilities of large language models (LLMs). While theoretical investigations have been conducted to understand CoT, the underlying transformer used in these studies isolates the CoT reasoning process into separated in-context learning steps (Stepwise ICL). In this work, we theoretically show that, compared to Stepwise ICL, the transformer gains better error correction ability and more accurate predictions if the reasoning from earlier steps (Coherent CoT) is integrated. Given that this coherent reasoning changes the behavior of the transformer, we further investigate the sensitivity of the transformer with Coherent CoT when the demonstration examples are corrupted at the inference stage. Our theoretical results indicate that the transformer is more sensitive to errors in intermediate reasoning steps than the final outcome. Building upon this observation, we propose an improvement on CoT by incorporating both correct and incorrect reasoning paths in the demonstration. Our experiments validate the effectiveness of the proposed approach.

The autoencoder is an unsupervised learning paradigm that aims to create a compact latent representation of data by minimizing the reconstruction loss. However, it tends to overlook the fact that most data (images) are embedded in a lower-dimensional space, which is crucial for effective data representation. To address this limitation, we propose a novel approach called Low-Rank Autoencoder (LoRAE). In LoRAE, we incorporated a low-rank regularizer to adaptively reconstruct a low-dimensional latent space while preserving the basic objective of an autoencoder. This helps embed the data in a lower-dimensional space while preserving important information. It is a simple autoencoder extension that learns low-rank latent space. Theoretically, we establish a tighter error bound for our model. Empirically, our model's superiority shines through various tasks such as image generation and downstream classification. Both theoretical and practical outcomes highlight the importance of acquiring low-dimensional embeddings.

Inverse reinforcement learning (IRL) denotes a powerful family of algorithms for recovering a reward function justifying the behavior demonstrated by an expert agent. A well-known limitation of IRL is the ambiguity in the choice of the reward function, due to the existence of multiple rewards that explain the observed behavior. This limitation has been recently circumvented by formulating IRL as the problem of estimating the feasible reward set, i.e., the region of the rewards compatible with the expert's behavior. In this paper, we make a step towards closing the theory gap of IRL in the case of finite-horizon problems with a generative model. We start by formally introducing the problem of estimating the feasible reward set, the corresponding PAC requirement, and discussing the properties of particular classes of rewards. Then, we provide the first minimax lower bound on the sample complexity for the problem of estimating the feasible reward set of order {Omega}Bigl( H^3SA{epsilon^2} bigl( log bigl(1{delta}bigl) + S bigl)Bigl), being S and A the number of states and actions respectively, H the horizon, epsilon the desired accuracy, and delta the confidence. We analyze the sample complexity of a uniform sampling strategy (US-IRL), proving a matching upper bound up to logarithmic factors. Finally, we outline several open questions in IRL and propose future research directions.

Data imbalance is a common problem in machine learning that can have a critical effect on the performance of a model. Various solutions exist but their impact on the convergence of the learning dynamics is not understood. Here, we elucidate the significant negative impact of data imbalance on learning, showing that the learning curves for minority and majority classes follow sub-optimal trajectories when training with a gradient-based optimizer. This slowdown is related to the imbalance ratio and can be traced back to a competition between the optimization of different classes. Our main contribution is the analysis of the convergence of full-batch (GD) and stochastic gradient descent (SGD), and of variants that renormalize the contribution of each per-class gradient. We find that GD is not guaranteed to decrease the loss for each class but that this problem can be addressed by performing a per-class normalization of the gradient. With SGD, class imbalance has an additional effect on the direction of the gradients: the minority class suffers from a higher directional noise, which reduces the effectiveness of the per-class gradient normalization. Our findings not only allow us to understand the potential and limitations of strategies involving the per-class gradients, but also the reason for the effectiveness of previously used solutions for class imbalance such as oversampling.

Recent empirical works have successfully used unlabeled data to learn feature representations that are broadly useful in downstream classification tasks. Several of these methods are reminiscent of the well-known word2vec embedding algorithm: leveraging availability of pairs of semantically "similar" data points and "negative samples," the learner forces the inner product of representations of similar pairs with each other to be higher on average than with negative samples. The current paper uses the term contrastive learning for such algorithms and presents a theoretical framework for analyzing them by introducing latent classes and hypothesizing that semantically similar points are sampled from the same latent class. This framework allows us to show provable guarantees on the performance of the learned representations on the average classification task that is comprised of a subset of the same set of latent classes. Our generalization bound also shows that learned representations can reduce (labeled) sample complexity on downstream tasks. We conduct controlled experiments in both the text and image domains to support the theory.

Despite the great empirical success of deep reinforcement learning, its theoretical foundation is less well understood. In this work, we make the first attempt to theoretically understand the deep Q-network (DQN) algorithm (Mnih et al., 2015) from both algorithmic and statistical perspectives. In specific, we focus on a slight simplification of DQN that fully captures its key features. Under mild assumptions, we establish the algorithmic and statistical rates of convergence for the action-value functions of the iterative policy sequence obtained by DQN. In particular, the statistical error characterizes the bias and variance that arise from approximating the action-value function using deep neural network, while the algorithmic error converges to zero at a geometric rate. As a byproduct, our analysis provides justifications for the techniques of experience replay and target network, which are crucial to the empirical success of DQN. Furthermore, as a simple extension of DQN, we propose the Minimax-DQN algorithm for zero-sum Markov game with two players. Borrowing the analysis of DQN, we also quantify the difference between the policies obtained by Minimax-DQN and the Nash equilibrium of the Markov game in terms of both the algorithmic and statistical rates of convergence.

As mental health issues globally escalate, there is a tremendous need for advanced digital support systems. We introduce MentalAgora, a novel framework employing large language models enhanced by interaction between multiple agents for tailored mental health support. This framework operates through three stages: strategic debating, tailored counselor creation, and response generation, enabling the dynamic customization of responses based on individual user preferences and therapeutic needs. We conduct experiments utilizing a high-quality evaluation dataset TherapyTalk crafted with mental health professionals, shwoing that MentalAgora generates expert-aligned and user preference-enhanced responses. Our evaluations, including experiments and user studies, demonstrate that MentalAgora aligns with professional standards and effectively meets user preferences, setting a new benchmark for digital mental health interventions.

The prevalent deployment of learning from human preferences through reinforcement learning (RLHF) relies on two important approximations: the first assumes that pairwise preferences can be substituted with pointwise rewards. The second assumes that a reward model trained on these pointwise rewards can generalize from collected data to out-of-distribution data sampled by the policy. Recently, Direct Preference Optimisation (DPO) has been proposed as an approach that bypasses the second approximation and learn directly a policy from collected data without the reward modelling stage. However, this method still heavily relies on the first approximation. In this paper we try to gain a deeper theoretical understanding of these practical algorithms. In particular we derive a new general objective called PsiPO for learning from human preferences that is expressed in terms of pairwise preferences and therefore bypasses both approximations. This new general objective allows us to perform an in-depth analysis of the behavior of RLHF and DPO (as special cases of PsiPO) and to identify their potential pitfalls. We then consider another special case for PsiPO by setting Psi simply to Identity, for which we can derive an efficient optimisation procedure, prove performance guarantees and demonstrate its empirical superiority to DPO on some illustrative examples.

Direct Preference Optimization (DPO), which derives reward signals directly from pairwise preference data, has shown its effectiveness on aligning Large Language Models (LLMs) with human preferences. Despite its widespread use across various tasks, DPO has been criticized for its sensitivity to the SFT's effectiveness and its hindrance to the learning capacity towards human-preferred responses, leading to less satisfactory performance. To overcome those limitations, the theoretical understanding of DPO are indispensable but still lacking. To this end, we take a step towards theoretically analyzing and understanding the limitations of DPO. Specifically, we provide an analytical framework using the field theory to analyze the optimization process of DPO. By analyzing the gradient vector field of the DPO loss function, we find that the DPO loss function decreases the probability of producing human dispreferred data at a faster rate than it increases the probability of producing preferred data. This provides theoretical insights for understanding the limitations of DPO discovered in the related research experiments, thereby setting the foundation for its improvement.

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first H-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set H used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit H-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.

The reasoning abilities of large language models (LLMs) have improved with chain-of-thought (CoT) prompting, allowing models to solve complex tasks in a stepwise manner. However, training CoT capabilities requires detailed reasoning data, which is often scarce. The self-taught reasoner (STaR) framework addresses this by using reinforcement learning to automatically generate reasoning steps, reducing reliance on human-labeled data. Although STaR and its variants have demonstrated empirical success, a theoretical foundation explaining these improvements is lacking. This work provides a theoretical framework for understanding the effectiveness of reinforcement learning on CoT reasoning and STaR. Our contributions are: (1) an analysis of policy improvement, showing why LLM reasoning improves iteratively with STaR; (2) conditions for convergence to an optimal reasoning policy; (3) an examination of STaR's robustness, explaining how it can improve reasoning even when incorporating occasional incorrect steps; and (4) criteria for the quality of pre-trained models necessary to initiate effective reasoning improvement. This framework aims to bridge empirical findings with theoretical insights, advancing reinforcement learning approaches for reasoning in LLMs.

Test-time adaptation (TTA) addresses distribution shifts for streaming test data in unsupervised settings. Currently, most TTA methods can only deal with minor shifts and rely heavily on heuristic and empirical studies. To advance TTA under domain shifts, we propose the novel problem setting of active test-time adaptation (ATTA) that integrates active learning within the fully TTA setting. We provide a learning theory analysis, demonstrating that incorporating limited labeled test instances enhances overall performances across test domains with a theoretical guarantee. We also present a sample entropy balancing for implementing ATTA while avoiding catastrophic forgetting (CF). We introduce a simple yet effective ATTA algorithm, known as SimATTA, using real-time sample selection techniques. Extensive experimental results confirm consistency with our theoretical analyses and show that the proposed ATTA method yields substantial performance improvements over TTA methods while maintaining efficiency and shares similar effectiveness to the more demanding active domain adaptation (ADA) methods. Our code is available at https://github.com/divelab/ATTA

Bayesian approaches for learning deep neural networks (BNN) have been received much attention and successfully applied to various applications. Particularly, BNNs have the merit of having better generalization ability as well as better uncertainty quantification. For the success of BNN, search an appropriate architecture of the neural networks is an important task, and various algorithms to find good sparse neural networks have been proposed. In this paper, we propose a new node-sparse BNN model which has good theoretical properties and is computationally feasible. We prove that the posterior concentration rate to the true model is near minimax optimal and adaptive to the smoothness of the true model. In particular the adaptiveness is the first of its kind for node-sparse BNNs. In addition, we develop a novel MCMC algorithm which makes the Bayesian inference of the node-sparse BNN model feasible in practice.

Disentangling the factors of variation in data is a fundamental concept in machine learning and has been studied in various ways by different researchers, leading to a multitude of definitions. Despite the numerous empirical studies, more theoretical research is needed to fully understand the defining properties of disentanglement and how different definitions relate to each other. This paper presents a meta-analysis of existing definitions of disentanglement, using category theory as a unifying and rigorous framework. We propose that the concepts of the cartesian and monoidal products should serve as the core of disentanglement. With these core concepts, we show the similarities and crucial differences in dealing with (i) functions, (ii) equivariant maps, (iii) relations, and (iv) stochastic maps. Overall, our meta-analysis deepens our understanding of disentanglement and its various formulations and can help researchers navigate different definitions and choose the most appropriate one for their specific context.

Although transformers are remarkably effective for many tasks, there are some surprisingly easy-looking regular languages that they struggle with. Hahn shows that for languages where acceptance depends on a single input symbol, a transformer's classification decisions become less and less confident (that is, with cross-entropy approaching 1 bit per string) as input strings get longer and longer. We examine this limitation using two languages: PARITY, the language of bit strings with an odd number of 1s, and FIRST, the language of bit strings starting with a 1. We demonstrate three ways of overcoming the limitation suggested by Hahn's lemma. First, we settle an open question by constructing a transformer that recognizes PARITY with perfect accuracy, and similarly for FIRST. Second, we use layer normalization to bring the cross-entropy of both models arbitrarily close to zero. Third, when transformers need to focus on a single position, as for FIRST, we find that they can fail to generalize to longer strings; we offer a simple remedy to this problem that also improves length generalization in machine translation.

Transformer-based long context generative models power emerging AI applications like hour-long video understanding and project-level coding agent. Deploying long context transformers (e.g., 100K to 10M tokens) is prohibitively expensive compared to short context (e.g., 4K tokens) model variants. Reducing the cost of long-context transformers is becoming a pressing research and engineering challenge starting from the year of 2024. This work describes a concurrent programming framework for quantitatively analyzing the efficiency challenges in serving multiple long-context requests under limited size of GPU high-bandwidth memory (HBM) regime. We give a detailed analysis of how all additional computational costs, compared to 4K context, trace back to one single source: the large size of the KV cache. We use a 34B GPT-3.5 level model of 50K context on A100 NVLink as a running example, and describe how its large KV cache causes four types of deployment challenges: (1) prefilling long inputs takes much longer compute time and GPU memory than short inputs; (2) after prefilling, the large KV cache residing on the GPU HBM substantially restricts the number of concurrent users being served; (3) during decoding, repeatedly reading the KV cache from HBM to SM largely increases latency; (4) when KV cache memory overflows, swapping it from HBM to DDR causes significant context switching latency. We use this framework to analyze existing works and identify possibilities of combining them to build end-to-end systems. Overall, this work offers a foundational framework for analyzing long context transformer deployment and identifies directions towards reducing the inference cost of 1M context to be as cheap as 4K.

In the field of decision trees, most previous studies have difficulty ensuring the statistical optimality of a prediction of new data and suffer from overfitting because trees are usually used only to represent prediction functions to be constructed from given data. In contrast, some studies, including this paper, used the trees to represent stochastic data observation processes behind given data. Moreover, they derived the statistically optimal prediction, which is robust against overfitting, based on the Bayesian decision theory by assuming a prior distribution for the trees. However, these studies still have a problem in computing this Bayes optimal prediction because it involves an infeasible summation for all division patterns of a feature space, which is represented by the trees and some parameters. In particular, an open problem is a summation with respect to combinations of division axes, i.e., the assignment of features to inner nodes of the tree. We solve this by a Markov chain Monte Carlo method, whose step size is adaptively tuned according to a posterior distribution for the trees.

A key challenge in neural architecture search (NAS) is quickly inferring the predictive performance of a broad spectrum of networks to discover statistically accurate and computationally efficient ones. We refer to this task as model performance inference (MPI). The current practice for efficient MPI is gradient-based methods that leverage the gradients of a network at initialization to infer its performance. However, existing gradient-based methods rely only on heuristic metrics and lack the necessary theoretical foundations to consolidate their designs. We propose GradSign, an accurate, simple, and flexible metric for model performance inference with theoretical insights. The key idea behind GradSign is a quantity {\Psi} to analyze the optimization landscape of different networks at the granularity of individual training samples. Theoretically, we show that both the network's training and true population losses are proportionally upper-bounded by {\Psi} under reasonable assumptions. In addition, we design GradSign, an accurate and simple approximation of {\Psi} using the gradients of a network evaluated at a random initialization state. Evaluation on seven NAS benchmarks across three training datasets shows that GradSign generalizes well to real-world networks and consistently outperforms state-of-the-art gradient-based methods for MPI evaluated by Spearman's {\rho} and Kendall's Tau. Additionally, we integrate GradSign into four existing NAS algorithms and show that the GradSign-assisted NAS algorithms outperform their vanilla counterparts by improving the accuracies of best-discovered networks by up to 0.3%, 1.1%, and 1.0% on three real-world tasks.

Owing to the capability of in-context learning, large language models (LLMs) have shown impressive performance across diverse mathematical reasoning benchmarks. However, we find that few-shot demonstrations can sometimes bring negative performance and their effectiveness on LLMs' reasoning abilities remains unreliable. To this end, in this paper, we aim to theoretically analyze the impact of in-context demonstrations on LLMs' reasoning performance. We prove that the reasoning efficacy (measured by empirical prediction loss) can be bounded by a LLM-oriented semantic similarity and an inference stability of demonstrations, which is general for both one-shot and few-shot scenarios. Based on this finding, we propose a straightforward, generalizable, and low-complexity demonstration selection method named LMS3. It can adaptively facilitate to select the most pertinent samples for different LLMs and includes a novel demonstration rejection mechanism to automatically filter out samples that are unsuitable for few-shot learning. Through experiments on three representative benchmarks, two LLM backbones, and multiple few-shot settings, we verify that our LMS3 has superiority and achieves consistent improvements on all datasets, which existing methods have been unable to accomplish.

Recent studies have discovered that Chain-of-Thought prompting (CoT) can dramatically improve the performance of Large Language Models (LLMs), particularly when dealing with complex tasks involving mathematics or reasoning. Despite the enormous empirical success, the underlying mechanisms behind CoT and how it unlocks the potential of LLMs remain elusive. In this paper, we take a first step towards theoretically answering these questions. Specifically, we examine the expressivity of LLMs with CoT in solving fundamental mathematical and decision-making problems. By using circuit complexity theory, we first give impossibility results showing that bounded-depth Transformers are unable to directly produce correct answers for basic arithmetic/equation tasks unless the model size grows super-polynomially with respect to the input length. In contrast, we then prove by construction that autoregressive Transformers of constant size suffice to solve both tasks by generating CoT derivations using a commonly used math language format. Moreover, we show LLMs with CoT can handle a general class of decision-making problems known as Dynamic Programming, thus justifying its power in tackling complex real-world tasks. Finally, an extensive set of experiments show that, while Transformers always fail to directly predict the answers, they can consistently learn to generate correct solutions step-by-step given sufficient CoT demonstrations.

Post-training quantization (PTQ) is widely regarded as one of the most efficient compression methods practically, benefitting from its data privacy and low computation costs. We argue that an overlooked problem of oscillation is in the PTQ methods. In this paper, we take the initiative to explore and present a theoretical proof to explain why such a problem is essential in PTQ. And then, we try to solve this problem by introducing a principled and generalized framework theoretically. In particular, we first formulate the oscillation in PTQ and prove the problem is caused by the difference in module capacity. To this end, we define the module capacity (ModCap) under data-dependent and data-free scenarios, where the differentials between adjacent modules are used to measure the degree of oscillation. The problem is then solved by selecting top-k differentials, in which the corresponding modules are jointly optimized and quantized. Extensive experiments demonstrate that our method successfully reduces the performance drop and is generalized to different neural networks and PTQ methods. For example, with 2/4 bit ResNet-50 quantization, our method surpasses the previous state-of-the-art method by 1.9%. It becomes more significant on small model quantization, e.g. surpasses BRECQ method by 6.61% on MobileNetV2*0.5.

Gender inclusivity in language technologies has become a prominent research topic. In this study, we explore gender-neutral translation (GNT) as a form of gender inclusivity and a goal to be achieved by machine translation (MT) models, which have been found to perpetuate gender bias and discrimination. Specifically, we focus on translation from English into Italian, a language pair representative of salient gender-related linguistic transfer problems. To define GNT, we review a selection of relevant institutional guidelines for gender-inclusive language, discuss its scenarios of use, and examine the technical challenges of performing GNT in MT, concluding with a discussion of potential solutions to encourage advancements toward greater inclusivity in MT.

Variational inequalities in general and saddle point problems in particular are increasingly relevant in machine learning applications, including adversarial learning, GANs, transport and robust optimization. With increasing data and problem sizes necessary to train high performing models across various applications, we need to rely on parallel and distributed computing. However, in distributed training, communication among the compute nodes is a key bottleneck during training, and this problem is exacerbated for high dimensional and over-parameterized models. Due to these considerations, it is important to equip existing methods with strategies that would allow to reduce the volume of transmitted information during training while obtaining a model of comparable quality. In this paper, we present the first theoretically grounded distributed methods for solving variational inequalities and saddle point problems using compressed communication: MASHA1 and MASHA2. Our theory and methods allow for the use of both unbiased (such as Randk; MASHA1) and contractive (such as Topk; MASHA2) compressors. New algorithms support bidirectional compressions, and also can be modified for stochastic setting with batches and for federated learning with partial participation of clients. We empirically validated our conclusions using two experimental setups: a standard bilinear min-max problem, and large-scale distributed adversarial training of transformers.

Pretext-based self-supervised learning learns the semantic representation via a handcrafted pretext task over unlabeled data and then uses the learned representation for downstream tasks, which effectively reduces the sample complexity of downstream tasks under Conditional Independence (CI) condition. However, the downstream sample complexity gets much worse if the CI condition does not hold. One interesting question is whether we can make the CI condition hold by using downstream data to refine the unlabeled data to boost self-supervised learning. At first glance, one might think that seeing downstream data in advance would always boost the downstream performance. However, we show that it is not intuitively true and point out that in some cases, it hurts the final performance instead. In particular, we prove both model-free and model-dependent lower bounds of the number of downstream samples used for data refinement. Moreover, we conduct various experiments on both synthetic and real-world datasets to verify our theoretical results.

Interpretability provides a toolset for understanding how and why neural networks behave in certain ways. However, there is little unity in the field: most studies employ ad-hoc evaluations and do not share theoretical foundations, making it difficult to measure progress and compare the pros and cons of different techniques. Furthermore, while mechanistic understanding is frequently discussed, the basic causal units underlying these mechanisms are often not explicitly defined. In this paper, we propose a perspective on interpretability research grounded in causal mediation analysis. Specifically, we describe the history and current state of interpretability taxonomized according to the types of causal units (mediators) employed, as well as methods used to search over mediators. We discuss the pros and cons of each mediator, providing insights as to when particular kinds of mediators and search methods are most appropriate depending on the goals of a given study. We argue that this framing yields a more cohesive narrative of the field, as well as actionable insights for future work. Specifically, we recommend a focus on discovering new mediators with better trade-offs between human-interpretability and compute-efficiency, and which can uncover more sophisticated abstractions from neural networks than the primarily linear mediators employed in current work. We also argue for more standardized evaluations that enable principled comparisons across mediator types, such that we can better understand when particular causal units are better suited to particular use cases.

Are LLMs cultural technologies like photocopiers or printing presses, which transmit information but cannot create new content? A challenge for this idea, which we call bibliotechnism, is that LLMs often do generate entirely novel text. We begin by defending bibliotechnism against this challenge, showing how novel text may be meaningful only in a derivative sense, so that the content of this generated text depends in an important sense on the content of original human text. We go on to present a different, novel challenge for bibliotechnism, stemming from examples in which LLMs generate "novel reference", using novel names to refer to novel entities. Such examples could be smoothly explained if LLMs were not cultural technologies but possessed a limited form of agency (beliefs, desires, and intentions). According to interpretationism in the philosophy of mind, a system has beliefs, desires and intentions if and only if its behavior is well-explained by the hypothesis that it has such states. In line with this view, we argue that cases of novel reference provide evidence that LLMs do in fact have beliefs, desires, and intentions, and thus have a limited form of agency.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

Being able to provide explanations for a model's decision has become a central requirement for the development, deployment, and adoption of machine learning models. However, we are yet to understand what explanation methods can and cannot do. How do upstream factors such as data, model prediction, hyperparameters, and random initialization influence downstream explanations? While previous work raised concerns that explanations (E) may have little relationship with the prediction (Y), there is a lack of conclusive study to quantify this relationship. Our work borrows tools from causal inference to systematically assay this relationship. More specifically, we study the relationship between E and Y by measuring the treatment effect when intervening on their causal ancestors, i.e., on hyperparameters and inputs used to generate saliency-based Es or Ys. Our results suggest that the relationships between E and Y is far from ideal. In fact, the gap between 'ideal' case only increase in higher-performing models -- models that are likely to be deployed. Our work is a promising first step towards providing a quantitative measure of the relationship between E and Y, which could also inform the future development of methods for E with a quantitative metric.

Large Language Models (LLMs) perform complex reasoning by generating explanations for their predictions. However, a complementary goal of explanations is to also communicate useful knowledge that improves weaker agents. Hence, we investigate whether LLMs also make good teachers for weaker agents. In particular, we consider a student-teacher framework between two LLM agents and study if, when, and how the teacher should intervene with natural language explanations to improve the student's performance. Since communication is expensive, we define a budget such that the teacher only communicates explanations for a fraction of the data, after which the student should perform well on its own. We decompose the teaching problem along four axes: (1) if teacher's test time intervention improve student predictions, (2) when it is worth explaining a data point, (3) how the teacher should personalize explanations to better teach the student, and (4) if teacher explanations also improve student performance on future unexplained data. We first show that teacher LLMs can indeed intervene on student reasoning to improve their performance. Next, we propose a Theory of Mind approach, in which the teacher builds two few-shot mental models of the student. The first model defines an Intervention Function that simulates the utility of an intervention, allowing the teacher to intervene when this utility is the highest and improving student performance at lower budgets. The second model enables the teacher to personalize explanations for a particular student and outperform unpersonalized teachers. We also demonstrate that in multi-turn interactions, teacher explanations generalize and learning from explained data improves student performance on future unexplained data. Finally, we also verify that misaligned teachers can lower student performance to random chance by intentionally misleading them.

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find invariant representations of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of epsilon-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds probabilistically over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.

The Mental Health Question Answer (MHQA) task requires the seeker and supporter to complete the support process in one-turn dialogue. Given the richness of help-seeker posts, supporters must thoroughly understand the content and provide logical, comprehensive, and well-structured responses. Previous works in MHQA mostly focus on single-agent approaches based on the cognitive element of Cognitive Behavioral Therapy (CBT), but they overlook the interactions among various CBT elements, such as emotion and cognition. This limitation hinders the models' ability to thoroughly understand the distress of help-seekers. To address this, we propose a framework named Multi-Agent Deductive Planning (MADP), which is based on the interactions between the various psychological elements of CBT. This method guides Large Language Models (LLMs) to achieve a deeper understanding of the seeker's context and provide more personalized assistance based on individual circumstances. Furthermore, we construct a new dataset based on the MADP framework and use it to fine-tune LLMs, resulting in a specialized model named MADP-LLM. We conduct extensive experiments, including comparisons with multiple LLMs, human evaluations, and automatic evaluations, to validate the effectiveness of the MADP framework and MADP-LLM.

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning.

Advanced diffusion models like RPG, Stable Diffusion 3 and FLUX have made notable strides in compositional text-to-image generation. However, these methods typically exhibit distinct strengths for compositional generation, with some excelling in handling attribute binding and others in spatial relationships. This disparity highlights the need for an approach that can leverage the complementary strengths of various models to comprehensively improve the composition capability. To this end, we introduce IterComp, a novel framework that aggregates composition-aware model preferences from multiple models and employs an iterative feedback learning approach to enhance compositional generation. Specifically, we curate a gallery of six powerful open-source diffusion models and evaluate their three key compositional metrics: attribute binding, spatial relationships, and non-spatial relationships. Based on these metrics, we develop a composition-aware model preference dataset comprising numerous image-rank pairs to train composition-aware reward models. Then, we propose an iterative feedback learning method to enhance compositionality in a closed-loop manner, enabling the progressive self-refinement of both the base diffusion model and reward models over multiple iterations. Theoretical proof demonstrates the effectiveness and extensive experiments show our significant superiority over previous SOTA methods (e.g., Omost and FLUX), particularly in multi-category object composition and complex semantic alignment. IterComp opens new research avenues in reward feedback learning for diffusion models and compositional generation. Code: https://github.com/YangLing0818/IterComp

Computation in a typical Transformer-based large language model (LLM) can be characterized by batch size, hidden dimension, number of layers, and sequence length. Until now, system works for accelerating LLM training have focused on the first three dimensions: data parallelism for batch size, tensor parallelism for hidden size and pipeline parallelism for model depth or layers. These widely studied forms of parallelism are not targeted or optimized for long sequence Transformer models. Given practical application needs for long sequence LLM, renewed attentions are being drawn to sequence parallelism. However, existing works in sequence parallelism are constrained by memory-communication inefficiency, limiting their scalability to long sequence large models. In this work, we introduce DeepSpeed-Ulysses, a novel, portable and effective methodology for enabling highly efficient and scalable LLM training with extremely long sequence length. DeepSpeed-Ulysses at its core partitions input data along the sequence dimension and employs an efficient all-to-all collective communication for attention computation. Theoretical communication analysis shows that whereas other methods incur communication overhead as sequence length increases, DeepSpeed-Ulysses maintains constant communication volume when sequence length and compute devices are increased proportionally. Furthermore, experimental evaluations show that DeepSpeed-Ulysses trains 2.5X faster with 4X longer sequence length than the existing method SOTA baseline.

Reinforcement learning from human feedback (RLHF) has demonstrated great promise in aligning large language models (LLMs) with human preference. Depending on the availability of preference data, both online and offline RLHF are active areas of investigation. A key bottleneck is understanding how to incorporate uncertainty estimation in the reward function learned from the preference data for RLHF, regardless of how the preference data is collected. While the principles of optimism or pessimism under uncertainty are well-established in standard reinforcement learning (RL), a practically-implementable and theoretically-grounded form amenable to large language models is not yet available, as standard techniques for constructing confidence intervals become intractable under arbitrary policy parameterizations. In this paper, we introduce a unified approach to online and offline RLHF -- value-incentivized preference optimization (VPO) -- which regularizes the maximum-likelihood estimate of the reward function with the corresponding value function, modulated by a sign to indicate whether the optimism or pessimism is chosen. VPO also directly optimizes the policy with implicit reward modeling, and therefore shares a simpler RLHF pipeline similar to direct preference optimization. Theoretical guarantees of VPO are provided for both online and offline settings, matching the rates of their standard RL counterparts. Moreover, experiments on text summarization and dialog verify the practicality and effectiveness of VPO.

Previous studies have found that PLM-based retrieval models exhibit a preference for LLM-generated content, assigning higher relevance scores to these documents even when their semantic quality is comparable to human-written ones. This phenomenon, known as source bias, threatens the sustainable development of the information access ecosystem. However, the underlying causes of source bias remain unexplored. In this paper, we explain the process of information retrieval with a causal graph and discover that PLM-based retrievers learn perplexity features for relevance estimation, causing source bias by ranking the documents with low perplexity higher. Theoretical analysis further reveals that the phenomenon stems from the positive correlation between the gradients of the loss functions in language modeling task and retrieval task. Based on the analysis, a causal-inspired inference-time debiasing method is proposed, called Causal Diagnosis and Correction (CDC). CDC first diagnoses the bias effect of the perplexity and then separates the bias effect from the overall estimated relevance score. Experimental results across three domains demonstrate the superior debiasing effectiveness of CDC, emphasizing the validity of our proposed explanatory framework. Source codes are available at https://github.com/WhyDwelledOnAi/Perplexity-Trap.

Federated Learning (FL) aims to protect data privacy by enabling clients to collectively train machine learning models without sharing their raw data. However, recent studies demonstrate that information exchanged during FL is subject to Gradient Inversion Attacks (GIA) and, consequently, a variety of privacy-preserving methods have been integrated into FL to thwart such attacks, such as Secure Multi-party Computing (SMC), Homomorphic Encryption (HE), and Differential Privacy (DP). Despite their ability to protect data privacy, these approaches inherently involve substantial privacy-utility trade-offs. By revisiting the key to privacy exposure in FL under GIA, which lies in the frequent sharing of model gradients that contain private data, we take a new perspective by designing a novel privacy preserve FL framework that effectively ``breaks the direct connection'' between the shared parameters and the local private data to defend against GIA. Specifically, we propose a Hypernetwork Federated Learning (HyperFL) framework that utilizes hypernetworks to generate the parameters of the local model and only the hypernetwork parameters are uploaded to the server for aggregation. Theoretical analyses demonstrate the convergence rate of the proposed HyperFL, while extensive experimental results show the privacy-preserving capability and comparable performance of HyperFL. Code is available at https://github.com/Pengxin-Guo/HyperFL.

How can we perform efficient inference and learning in directed probabilistic models, in the presence of continuous latent variables with intractable posterior distributions, and large datasets? We introduce a stochastic variational inference and learning algorithm that scales to large datasets and, under some mild differentiability conditions, even works in the intractable case. Our contributions are two-fold. First, we show that a reparameterization of the variational lower bound yields a lower bound estimator that can be straightforwardly optimized using standard stochastic gradient methods. Second, we show that for i.i.d. datasets with continuous latent variables per datapoint, posterior inference can be made especially efficient by fitting an approximate inference model (also called a recognition model) to the intractable posterior using the proposed lower bound estimator. Theoretical advantages are reflected in experimental results.

Recent advancements in large language models (LLMs) have demonstrated remarkable reasoning capabilities. However, single-shot inference often yields unreliable results for complex reasoning tasks, leading researchers to explore multiple reasoning paths through methods such as perplexity and self-consistency. In this paper, we present the first theoretical error decomposition analysis of these techniques, breaking down their error into estimation error and model error. Our analysis reveals a fundamental trade-off: perplexity methods suffer from substantial model error due to the absence of a proper consistency function, while self-consistency exhibits high estimation error due to a slow error convergence rate. To overcome these limitations, we propose Reasoning-Pruning Perplexity Consistency (RPC). This approach combines Perplexity Consistency, which seamlessly integrates LLM perplexity with self-consistency, and Reasoning Pruning, which eliminates low-probability reasoning paths to effectively prevent the degeneration of estimation error reduction. Theoretical analysis demonstrates that RPC not only accelerates the convergence rate of estimation error to an exponential level but also holds strong potential for further reducing model error. Extensive empirical evaluations on seven benchmark datasets confirm that RPC can significantly improve reasoning performance, sample efficiency, and confidence reliability.

Hallucination remains a major challenge for Large Vision-Language Models (LVLMs). Direct Preference Optimization (DPO) has gained increasing attention as a simple solution to hallucination issues. It directly learns from constructed preference pairs that reflect the severity of hallucinations in responses to the same prompt and image. Nonetheless, different data construction methods in existing works bring notable performance variations. We identify a crucial factor here: outcomes are largely contingent on whether the constructed data aligns on-policy w.r.t the initial (reference) policy of DPO. Theoretical analysis suggests that learning from off-policy data is impeded by the presence of KL-divergence between the updated policy and the reference policy. From the perspective of dataset distribution, we systematically summarize the inherent flaws in existing algorithms that employ DPO to address hallucination issues. To alleviate the problems, we propose On-Policy Alignment (OPA)-DPO framework, which uniquely leverages expert feedback to correct hallucinated responses and aligns both the original and expert-revised responses in an on-policy manner. Notably, with only 4.8k data, OPA-DPO achieves an additional reduction in the hallucination rate of LLaVA-1.5-7B: 13.26% on the AMBER benchmark and 5.39% on the Object-Hal benchmark, compared to the previous SOTA algorithm trained with 16k samples. Our implementation is available at https://github.com/zhyang2226/OPA-DPO.

Parameter-efficient fine-tuning methods, represented by LoRA, play an essential role in adapting large-scale pre-trained models to downstream tasks. However, fine-tuning LoRA-series models also faces the risk of overfitting on the training dataset, and yet there's still a lack of theoretical guidance and practical mechanism to control overfitting on LoRA-based PEFT methods. In this paper, we propose a LoRA Dropout mechanism for the LoRA-based methods by introducing random noises to the learnable low-rank matrices and increasing parameter sparsity. We then demonstrate the theoretical mechanism of our LoRA Dropout mechanism from the perspective of sparsity regularization by providing a generalization error bound under this framework. Theoretical results show that appropriate sparsity would help tighten the gap between empirical and generalization risks and thereby control overfitting. Furthermore, based on the LoRA Dropout framework, we introduce a test-time ensemble strategy and provide theoretical evidence demonstrating that the ensemble method can further compress the error bound, and lead to better performance during inference time. Extensive experiments on various NLP tasks provide practical validations of the effectiveness of our LoRA Dropout framework in improving model accuracy and calibration.

In this paper, we aim to optimize a contrastive loss with individualized temperatures in a principled and systematic manner for self-supervised learning. The common practice of using a global temperature parameter tau ignores the fact that ``not all semantics are created equal", meaning that different anchor data may have different numbers of samples with similar semantics, especially when data exhibits long-tails. First, we propose a new robust contrastive loss inspired by distributionally robust optimization (DRO), providing us an intuition about the effect of tau and a mechanism for automatic temperature individualization. Then, we propose an efficient stochastic algorithm for optimizing the robust contrastive loss with a provable convergence guarantee without using large mini-batch sizes. Theoretical and experimental results show that our algorithm automatically learns a suitable tau for each sample. Specifically, samples with frequent semantics use large temperatures to keep local semantic structures, while samples with rare semantics use small temperatures to induce more separable features. Our method not only outperforms prior strong baselines (e.g., SimCLR, CLIP) on unimodal and bimodal datasets with larger improvements on imbalanced data but also is less sensitive to hyper-parameters. To our best knowledge, this is the first methodical approach to optimizing a contrastive loss with individualized temperatures.

Dynamic imaging addresses the recovery of a time-varying 2D or 3D object at each time instant using its undersampled measurements. In particular, in the case of dynamic tomography, only a single projection at a single view angle may be available at a time, making the problem severely ill-posed. In this work, we propose an approach, RED-PSM, which combines for the first time two powerful techniques to address this challenging imaging problem. The first, are partially separable models, which have been used to efficiently introduce a low-rank prior for the spatio-temporal object. The second is the recent Regularization by Denoising (RED), which provides a flexible framework to exploit the impressive performance of state-of-the-art image denoising algorithms, for various inverse problems. We propose a partially separable objective with RED and a computationally efficient and scalable optimization scheme with variable splitting and ADMM. Theoretical analysis proves the convergence of our objective to a value corresponding to a stationary point satisfying the first-order optimality conditions. Convergence is accelerated by a particular projection-domain-based initialization. We demonstrate the performance and computational improvements of our proposed RED-PSM with a learned image denoiser by comparing it to a recent deep-prior-based method known as TD-DIP. Although the main focus is on dynamic tomography, we also show the performance advantages of RED-PSM in a cardiac dynamic MRI setting.

Contrastive learning (CL) methods effectively learn data representations in a self-supervision manner, where the encoder contrasts each positive sample over multiple negative samples via a one-vs-many softmax cross-entropy loss. By leveraging large amounts of unlabeled image data, recent CL methods have achieved promising results when pretrained on large-scale datasets, such as ImageNet. However, most of them consider the augmented views from the same instance are positive pairs, while views from other instances are negative ones. Such binary partition insufficiently considers the relation between samples and tends to yield worse performance when generalized on images in the wild. In this paper, to further improve the performance of CL and enhance its robustness on various datasets, {we propose a doubly CL strategy that separately compares positive and negative samples within their own groups, and then proceeds with a contrast between positive and negative groups}. We realize this strategy with contrastive attraction and contrastive repulsion (CACR), which makes the query not only exert a greater force to attract more distant positive samples but also do so to repel closer negative samples. Theoretical analysis reveals that CACR generalizes CL's behavior by positive attraction and negative repulsion, and it further considers the intra-contrastive relation within the positive and negative pairs to narrow the gap between the sampled and true distribution, which is important when datasets are less curated. With our extensive experiments, CACR not only demonstrates good performance on CL benchmarks, but also shows better robustness when generalized on imbalanced image datasets. Code and pre-trained checkpoints are available at https://github.com/JegZheng/CACR-SSL.

We analyze the parameter estimation accuracy that can be achieved for the mass and spin of SgrA*, the SMBH in our Galactic Center, by detecting multiple extremely large mass-ratio inspirals (XMRIs). XMRIs are formed by brown dwarfs (BD) inspiraling into a supermassive black hole (SMBH), thus emitting gravitational waves (GWs) inside the detection band of future space-based detectors such as LISA and TianQin. Theoretical estimates suggest the presence of approximately 10 XMRIs emitting detectable GWs, making them some of the most promising candidates for space-based GW detectors. Our analysis indicates that even if individual sources have low SNRs (approx10), high-precision parameter estimates can still be achieved by detecting multiple sources. In this case, the accuracy of the parameter estimates increases by approximately one to two orders of magnitude, at least. Moreover, by analyzing a small sample of 400 initial conditions for XMRIs formed in the Galactic Center, we estimate that almost 80 % of the detectable XMRIs orbiting SgrA* will have eccentricities between 0.43 to 0.95 and an SNRin [10,100]. The remaining sim20 % of the sources have an SNRin [100,1000] and eccentricities ranging from 0.25 to 0.92. Additionally, some XMRIs with high SNR are far from being circular. These loud sources with SNRapprox 1000 can have eccentricities as high as eapprox0.7; although their detection chances are low, representing lesssim2 % of the detectable sources, their presence is not ruled out.

Unsupervised Multiplex Graph Learning (UMGL) aims to learn node representations on various edge types without manual labeling. However, existing research overlooks a key factor: the reliability of the graph structure. Real-world data often exhibit a complex nature and contain abundant task-irrelevant noise, severely compromising UMGL's performance. Moreover, existing methods primarily rely on contrastive learning to maximize mutual information across different graphs, limiting them to multiplex graph redundant scenarios and failing to capture view-unique task-relevant information. In this paper, we focus on a more realistic and challenging task: to unsupervisedly learn a fused graph from multiple graphs that preserve sufficient task-relevant information while removing task-irrelevant noise. Specifically, our proposed Information-aware Unsupervised Multiplex Graph Fusion framework (InfoMGF) uses graph structure refinement to eliminate irrelevant noise and simultaneously maximizes view-shared and view-unique task-relevant information, thereby tackling the frontier of non-redundant multiplex graph. Theoretical analyses further guarantee the effectiveness of InfoMGF. Comprehensive experiments against various baselines on different downstream tasks demonstrate its superior performance and robustness. Surprisingly, our unsupervised method even beats the sophisticated supervised approaches. The source code and datasets are available at https://github.com/zxlearningdeep/InfoMGF.

This paper introduces a novel method for eigenvalue computation using a distributed cooperative neural network framework. Unlike traditional techniques that face scalability challenges in large systems, our decentralized algorithm enables multiple autonomous agents to collaboratively estimate the smallest eigenvalue of large matrices. Each agent employs a localized neural network, refining its estimates through communication with neighboring agents. Our empirical results confirm the algorithm's convergence towards the true eigenvalue, with estimates clustered closely around the true value. Even in the presence of communication delays or network disruptions, the method demonstrates strong robustness and scalability. Theoretical analysis further validates the accuracy and stability of the proposed approach, while empirical tests highlight its efficiency and precision, surpassing traditional centralized algorithms in large-scale eigenvalue computations.

The reward model has become increasingly important in alignment, assessment, and data construction for large language models (LLMs). Most existing researchers focus on enhancing reward models through data improvements, following the conventional training framework for reward models that directly optimizes the predicted rewards. In this paper, we propose a hybrid alignment framework HaF-RM for reward model training by introducing an additional constraint on token-level policy probabilities in addition to the reward score. It can simultaneously supervise the internal preference model at the token level and optimize the mapping layer of the reward model at the sequence level. Theoretical justifications and experiment results on five datasets show the validity and effectiveness of our proposed hybrid framework for training a high-quality reward model. By decoupling the reward modeling procedure and incorporating hybrid supervision, our HaF-RM framework offers a principled and effective approach to enhancing the performance and alignment of reward models, a critical component in the responsible development of powerful language models. We release our code at https://haf-rm.github.io.

Recently, large language models (LLMs) have demonstrated excellent performance in understanding human instructions and generating code, which has inspired researchers to explore the feasibility of generating RTL code with LLMs. However, the existing approaches to fine-tune LLMs on RTL codes typically are conducted on fixed datasets, which do not fully stimulate the capability of LLMs and require large amounts of reference data. To mitigate these issues , we introduce a simple yet effective iterative training paradigm named ITERTL. During each iteration, samples are drawn from the model trained in the previous cycle. Then these new samples are employed for training in this loop. Through this iterative approach, the distribution mismatch between the model and the training samples is reduced. Additionally, the model is thus enabled to explore a broader generative space and receive more comprehensive feedback. Theoretical analyses are conducted to investigate the mechanism of the effectiveness. Experimental results show the model trained through our proposed approach can compete with and even outperform the state-of-the-art (SOTA) open-source model with nearly 37\% reference samples, achieving remarkable 42.9\% and 62.2\% pass@1 rate on two VerilogEval evaluation datasets respectively. While using the same amount of reference samples, our method can achieved a relative improvement of 16.9\% and 12.5\% in pass@1 compared to the non-iterative method. This study facilitates the application of LLMs for generating RTL code in practical scenarios with limited data.

Aligning foundation models is essential for their safe and trustworthy deployment. However, traditional fine-tuning methods are computationally intensive and require updating billions of model parameters. A promising alternative, alignment via decoding, adjusts the response distribution directly without model updates to maximize a target reward r, thus providing a lightweight and adaptable framework for alignment. However, principled decoding methods rely on oracle access to an optimal Q-function (Q^*), which is often unavailable in practice. Hence, prior SoTA methods either approximate this Q^* using Q^{pi_{sft}} (derived from the reference SFT model) or rely on short-term rewards, resulting in sub-optimal decoding performance. In this work, we propose Transfer Q^*, which implicitly estimates the optimal value function for a target reward r through a baseline model rho_{BL} aligned with a baseline reward rho_{BL} (which can be different from the target reward r). Theoretical analyses of Transfer Q^* provide a rigorous characterization of its optimality, deriving an upper bound on the sub-optimality gap and identifying a hyperparameter to control the deviation from the pre-trained reference SFT model based on user needs. Our approach significantly reduces the sub-optimality gap observed in prior SoTA methods and demonstrates superior empirical performance across key metrics such as coherence, diversity, and quality in extensive tests on several synthetic and real datasets.

Despite the promising performance of state space models (SSMs) in long sequence modeling, limitations still exist. Advanced SSMs like S5 and S6 (Mamba) in addressing non-uniform sampling, their recursive structures impede efficient SSM computation via convolution. To overcome compatibility limitations in parallel convolutional computation, this paper proposes a novel non-recursive non-uniform sample processing strategy. Theoretical analysis of SSMs through the lens of Event-Triggered Control (ETC) theory reveals the Non-Stable State (NSS) problem, where deviations from sampling point requirements lead to error transmission and accumulation, causing the divergence of the SSM's hidden state. Our analysis further reveals that adjustments of input sequences with early memories can mitigate the NSS problem, achieving Sampling Step Adaptation (SSA). Building on this insight, we introduce a simple yet effective plug-and-play mechanism, State Memory Replay (SMR), which utilizes learnable memories to adjust the current state with multi-step information for generalization at sampling points different from those in the training data. This enables SSMs to stably model varying sampling points. Experiments on long-range modeling tasks in autoregressive language modeling and Long Range Arena demonstrate the general effectiveness of the SMR mechanism for a series of SSM models.

We introduce an approach aimed at enhancing the reasoning capabilities of Large Language Models (LLMs) through an iterative preference learning process inspired by the successful strategy employed by AlphaZero. Our work leverages Monte Carlo Tree Search (MCTS) to iteratively collect preference data, utilizing its look-ahead ability to break down instance-level rewards into more granular step-level signals. To enhance consistency in intermediate steps, we combine outcome validation and stepwise self-evaluation, continually updating the quality assessment of newly generated data. The proposed algorithm employs Direct Preference Optimization (DPO) to update the LLM policy using this newly generated step-level preference data. Theoretical analysis reveals the importance of using on-policy sampled data for successful self-improving. Extensive evaluations on various arithmetic and commonsense reasoning tasks demonstrate remarkable performance improvements over existing models. For instance, our approach outperforms the Mistral-7B Supervised Fine-Tuning (SFT) baseline on GSM8K, MATH, and ARC-C, with substantial increases in accuracy to 81.8% (+5.9%), 34.7% (+5.8%), and 76.4% (+15.8%), respectively. Additionally, our research delves into the training and inference compute tradeoff, providing insights into how our method effectively maximizes performance gains. Our code is publicly available at https://github.com/YuxiXie/MCTS-DPO.

Out-of-distribution (OOD) detection aims at identifying samples from unknown classes, playing a crucial role in trustworthy models against errors on unexpected inputs. Extensive research has been dedicated to exploring OOD detection in the vision modality. Vision-language models (VLMs) can leverage both textual and visual information for various multi-modal applications, whereas few OOD detection methods take into account information from the text modality. In this paper, we propose a novel post hoc OOD detection method, called NegLabel, which takes a vast number of negative labels from extensive corpus databases. We design a novel scheme for the OOD score collaborated with negative labels. Theoretical analysis helps to understand the mechanism of negative labels. Extensive experiments demonstrate that our method NegLabel achieves state-of-the-art performance on various OOD detection benchmarks and generalizes well on multiple VLM architectures. Furthermore, our method NegLabel exhibits remarkable robustness against diverse domain shifts. The codes are available at https://github.com/tmlr-group/NegLabel.

In this work, we leverage the intrinsic segmentation of language sequences and design a new positional encoding method called Bilevel Positional Encoding (BiPE). For each position, our BiPE blends an intra-segment encoding and an inter-segment encoding. The intra-segment encoding identifies the locations within a segment and helps the model capture the semantic information therein via absolute positional encoding. The inter-segment encoding specifies the segment index, models the relationships between segments, and aims to improve extrapolation capabilities via relative positional encoding. Theoretical analysis shows this disentanglement of positional information makes learning more effective. The empirical results also show that our BiPE has superior length extrapolation capabilities across a wide range of tasks in diverse text modalities.

Recently, neural networks have been extensively employed to solve partial differential equations (PDEs) in physical system modeling. While major studies focus on learning system evolution on predefined static mesh discretizations, some methods utilize reinforcement learning or supervised learning techniques to create adaptive and dynamic meshes, due to the dynamic nature of these systems. However, these approaches face two primary challenges: (1) the need for expensive optimal mesh data, and (2) the change of the solution space's degree of freedom and topology during mesh refinement. To address these challenges, this paper proposes a neural PDE solver with a neural mesh adapter. To begin with, we introduce a novel data-free neural mesh adaptor, called Data-free Mesh Mover (DMM), with two main innovations. Firstly, it is an operator that maps the solution to adaptive meshes and is trained using the Monge-Amp\`ere equation without optimal mesh data. Secondly, it dynamically changes the mesh by moving existing nodes rather than adding or deleting nodes and edges. Theoretical analysis shows that meshes generated by DMM have the lowest interpolation error bound. Based on DMM, to efficiently and accurately model dynamic systems, we develop a moving mesh based neural PDE solver (MM-PDE) that embeds the moving mesh with a two-branch architecture and a learnable interpolation framework to preserve information within the data. Empirical experiments demonstrate that our method generates suitable meshes and considerably enhances accuracy when modeling widely considered PDE systems. The code can be found at: https://github.com/Peiyannn/MM-PDE.git.

Quantum systems of infinite dimension, such as bosonic oscillators, provide vast resources for quantum sensing. Yet, a general theory on how to manipulate such bosonic modes for sensing beyond parameter estimation is unknown. We present a general algorithmic framework, quantum signal processing interferometry (QSPI), for quantum sensing at the fundamental limits of quantum mechanics by generalizing Ramsey-type interferometry. Our QSPI sensing protocol relies on performing nonlinear polynomial transformations on the oscillator's quadrature operators by generalizing quantum signal processing (QSP) from qubits to hybrid qubit-oscillator systems. We use our QSPI sensing framework to make efficient binary decisions on a displacement channel in the single-shot limit. Theoretical analysis suggests the sensing accuracy, given a single-shot qubit measurement, scales inversely with the sensing time or circuit depth of the algorithm. We further concatenate a series of such binary decisions to perform parameter estimation in a bit-by-bit fashion. Numerical simulations are performed to support these statements. Our QSPI protocol offers a unified framework for quantum sensing using continuous-variable bosonic systems beyond parameter estimation and establishes a promising avenue toward efficient and scalable quantum control and quantum sensing schemes beyond the NISQ era.

Ensuring safety in Reinforcement Learning (RL), typically framed as a Constrained Markov Decision Process (CMDP), is crucial for real-world exploration applications. Current approaches in handling CMDP struggle to balance optimality and feasibility, as direct optimization methods cannot ensure state-wise in-training safety, and projection-based methods correct actions inefficiently through lengthy iterations. To address these challenges, we propose Adaptive Chance-constrained Safeguards (ACS), an adaptive, model-free safe RL algorithm using the safety recovery rate as a surrogate chance constraint to iteratively ensure safety during exploration and after achieving convergence. Theoretical analysis indicates that the relaxed probabilistic constraint sufficiently guarantees forward invariance to the safe set. And extensive experiments conducted on both simulated and real-world safety-critical tasks demonstrate its effectiveness in enforcing safety (nearly zero-violation) while preserving optimality (+23.8%), robustness, and fast response in stochastic real-world settings.

To obtain a near-optimal policy with fewer interactions in Reinforcement Learning (RL), a promising approach involves the combination of offline RL, which enhances sample efficiency by leveraging offline datasets, and online RL, which explores informative transitions by interacting with the environment. Offline-to-Online (O2O) RL provides a paradigm for improving an offline trained agent within limited online interactions. However, due to the significant distribution shift between online experiences and offline data, most offline RL algorithms suffer from performance drops and fail to achieve stable policy improvement in O2O adaptation. To address this problem, we propose the Robust Offline-to-Online (RO2O) algorithm, designed to enhance offline policies through uncertainty and smoothness, and to mitigate the performance drop in online adaptation. Specifically, RO2O incorporates Q-ensemble for uncertainty penalty and adversarial samples for policy and value smoothness, which enable RO2O to maintain a consistent learning procedure in online adaptation without requiring special changes to the learning objective. Theoretical analyses in linear MDPs demonstrate that the uncertainty and smoothness lead to a tighter optimality bound in O2O against distribution shift. Experimental results illustrate the superiority of RO2O in facilitating stable offline-to-online learning and achieving significant improvement with limited online interactions.

Training a generative model with limited number of samples is a challenging task. Current methods primarily rely on few-shot model adaption to train the network. However, in scenarios where data is extremely limited (less than 10), the generative network tends to overfit and suffers from content degradation. To address these problems, we propose a novel phasic content fusing few-shot diffusion model with directional distribution consistency loss, which targets different learning objectives at distinct training stages of the diffusion model. Specifically, we design a phasic training strategy with phasic content fusion to help our model learn content and style information when t is large, and learn local details of target domain when t is small, leading to an improvement in the capture of content, style and local details. Furthermore, we introduce a novel directional distribution consistency loss that ensures the consistency between the generated and source distributions more efficiently and stably than the prior methods, preventing our model from overfitting. Finally, we propose a cross-domain structure guidance strategy that enhances structure consistency during domain adaptation. Theoretical analysis, qualitative and quantitative experiments demonstrate the superiority of our approach in few-shot generative model adaption tasks compared to state-of-the-art methods. The source code is available at: https://github.com/sjtuplayer/few-shot-diffusion.

Momentum is known to accelerate the convergence of gradient descent in strongly convex settings without stochastic gradient noise. In stochastic optimization, such as training neural networks, folklore suggests that momentum may help deep learning optimization by reducing the variance of the stochastic gradient update, but previous theoretical analyses do not find momentum to offer any provable acceleration. Theoretical results in this paper clarify the role of momentum in stochastic settings where the learning rate is small and gradient noise is the dominant source of instability, suggesting that SGD with and without momentum behave similarly in the short and long time horizons. Experiments show that momentum indeed has limited benefits for both optimization and generalization in practical training regimes where the optimal learning rate is not very large, including small- to medium-batch training from scratch on ImageNet and fine-tuning language models on downstream tasks.

We focus on developing efficient and reliable policy optimization strategies for robot learning with real-world data. In recent years, policy gradient methods have emerged as a promising paradigm for training control policies in simulation. However, these approaches often remain too data inefficient or unreliable to train on real robotic hardware. In this paper we introduce a novel policy gradient-based policy optimization framework which systematically leverages a (possibly highly simplified) first-principles model and enables learning precise control policies with limited amounts of real-world data. Our approach 1) uses the derivatives of the model to produce sample-efficient estimates of the policy gradient and 2) uses the model to design a low-level tracking controller, which is embedded in the policy class. Theoretical analysis provides insight into how the presence of this feedback controller addresses overcomes key limitations of stand-alone policy gradient methods, while hardware experiments with a small car and quadruped demonstrate that our approach can learn precise control strategies reliably and with only minutes of real-world data.

To optimally coordinate with others in cooperative games, it is often crucial to have information about one's collaborators: successful driving requires understanding which side of the road to drive on. However, not every feature of collaborators is strategically relevant: the fine-grained acceleration of drivers may be ignored while maintaining optimal coordination. We show that there is a well-defined dichotomy between strategically relevant and irrelevant information. Moreover, we show that, in dynamic games, this dichotomy has a compact representation that can be efficiently computed via a Bellman backup operator. We apply this algorithm to analyze the strategically relevant information for tasks in both a standard and a partially observable version of the Overcooked environment. Theoretical and empirical results show that our algorithms are significantly more efficient than baselines. Videos are available at https://minknowledge.github.io.

Existing theoretical studies on offline reinforcement learning (RL) mostly consider a dataset sampled directly from the target task. In practice, however, data often come from several heterogeneous but related sources. Motivated by this gap, this work aims at rigorously understanding offline RL with multiple datasets that are collected from randomly perturbed versions of the target task instead of from itself. An information-theoretic lower bound is derived, which reveals a necessary requirement on the number of involved sources in addition to that on the number of data samples. Then, a novel HetPEVI algorithm is proposed, which simultaneously considers the sample uncertainties from a finite number of data samples per data source and the source uncertainties due to a finite number of available data sources. Theoretical analyses demonstrate that HetPEVI can solve the target task as long as the data sources collectively provide a good data coverage. Moreover, HetPEVI is demonstrated to be optimal up to a polynomial factor of the horizon length. Finally, the study is extended to offline Markov games and offline robust RL, which demonstrates the generality of the proposed designs and theoretical analyses.

This paper investigates conservative exploration in reinforcement learning where the performance of the learning agent is guaranteed to be above a certain threshold throughout the learning process. It focuses on the tabular episodic Markov Decision Process (MDP) setting that has finite states and actions. With the knowledge of an existing safe baseline policy, an algorithm termed as StepMix is proposed to balance the exploitation and exploration while ensuring that the conservative constraint is never violated in each episode with high probability. StepMix features a unique design of a mixture policy that adaptively and smoothly interpolates between the baseline policy and the optimistic policy. Theoretical analysis shows that StepMix achieves near-optimal regret order as in the constraint-free setting, indicating that obeying the stringent episode-wise conservative constraint does not compromise the learning performance. Besides, a randomization-based EpsMix algorithm is also proposed and shown to achieve the same performance as StepMix. The algorithm design and theoretical analysis are further extended to the setting where the baseline policy is not given a priori but must be learned from an offline dataset, and it is proved that similar conservative guarantee and regret can be achieved if the offline dataset is sufficiently large. Experiment results corroborate the theoretical analysis and demonstrate the effectiveness of the proposed conservative exploration strategies.

Preference-based Reinforcement Learning (PbRL) is a paradigm in which an RL agent learns to optimize a task using pair-wise preference-based feedback over trajectories, rather than explicit reward signals. While PbRL has demonstrated practical success in fine-tuning language models, existing theoretical work focuses on regret minimization and fails to capture most of the practical frameworks. In this study, we fill in such a gap between theoretical PbRL and practical algorithms by proposing a theoretical reward-agnostic PbRL framework where exploratory trajectories that enable accurate learning of hidden reward functions are acquired before collecting any human feedback. Theoretical analysis demonstrates that our algorithm requires less human feedback for learning the optimal policy under preference-based models with linear parameterization and unknown transitions, compared to the existing theoretical literature. Specifically, our framework can incorporate linear and low-rank MDPs with efficient sample complexity. Additionally, we investigate reward-agnostic RL with action-based comparison feedback and introduce an efficient querying algorithm tailored to this scenario.

Whitening loss offers a theoretical guarantee against feature collapse in self-supervised learning (SSL) with joint embedding architectures. Typically, it involves a hard whitening approach, transforming the embedding and applying loss to the whitened output. In this work, we introduce Spectral Transformation (ST), a framework to modulate the spectrum of embedding and to seek for functions beyond whitening that can avoid dimensional collapse. We show that whitening is a special instance of ST by definition, and our empirical investigations unveil other ST instances capable of preventing collapse. Additionally, we propose a novel ST instance named IterNorm with trace loss (INTL). Theoretical analysis confirms INTL's efficacy in preventing collapse and modulating the spectrum of embedding toward equal-eigenvalues during optimization. Our experiments on ImageNet classification and COCO object detection demonstrate INTL's potential in learning superior representations. The code is available at https://github.com/winci-ai/INTL.

Multi-task Imitation Learning (MIL) aims to train a policy capable of performing a distribution of tasks based on multi-task expert demonstrations, which is essential for general-purpose robots. Existing MIL algorithms suffer from low data efficiency and poor performance on complex long-horizontal tasks. We develop Multi-task Hierarchical Adversarial Inverse Reinforcement Learning (MH-AIRL) to learn hierarchically-structured multi-task policies, which is more beneficial for compositional tasks with long horizons and has higher expert data efficiency through identifying and transferring reusable basic skills across tasks. To realize this, MH-AIRL effectively synthesizes context-based multi-task learning, AIRL (an IL approach), and hierarchical policy learning. Further, MH-AIRL can be adopted to demonstrations without the task or skill annotations (i.e., state-action pairs only) which are more accessible in practice. Theoretical justifications are provided for each module of MH-AIRL, and evaluations on challenging multi-task settings demonstrate superior performance and transferability of the multi-task policies learned with MH-AIRL as compared to SOTA MIL baselines.

Reliable application of machine learning is of primary importance to the practical deployment of deep learning methods. A fundamental challenge is that models are often unreliable due to overconfidence. In this paper, we estimate a model's reliability by measuring the agreement between its latent space, and the latent space of a foundation model. However, it is challenging to measure the agreement between two different latent spaces due to their incoherence, \eg, arbitrary rotations and different dimensionality. To overcome this incoherence issue, we design a neighborhood agreement measure between latent spaces and find that this agreement is surprisingly well-correlated with the reliability of a model's predictions. Further, we show that fusing neighborhood agreement into a model's predictive confidence in a post-hoc way significantly improves its reliability. Theoretical analysis and extensive experiments on failure detection across various datasets verify the effectiveness of our method on both in-distribution and out-of-distribution settings.

The expressivity of Graph Neural Networks (GNNs) is dependent on the aggregation functions they employ. Theoretical works have pointed towards Sum aggregation GNNs subsuming every other GNNs, while certain practical works have observed a clear advantage to using Mean and Max. An examination of the theoretical guarantee identifies two caveats. First, it is size-restricted, that is, the power of every specific GNN is limited to graphs of a specific size. Successfully processing larger graphs may require an other GNN, and so on. Second, it concerns the power to distinguish non-isomorphic graphs, not the power to approximate general functions on graphs, and the former does not necessarily imply the latter. It is desired that a GNN's usability will not be limited to graphs of any specific size. Therefore, we explore the realm of unrestricted-size expressivity. We prove that basic functions, which can be computed exactly by Mean or Max GNNs, are inapproximable by any Sum GNN. We prove that under certain restrictions, every Mean or Max GNN can be approximated by a Sum GNN, but even there, a combination of (Sum, [Mean/Max]) is more expressive than Sum alone. Lastly, we prove further expressivity limitations for GNNs with a broad class of aggregations.

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric algebra, which builds on isometries encoded as elements of the Pin(p,q,r) group. We then propose the concept of group action layers, which linearly combine object transformations using pre-specified group actions. Together with a new activation and normalization scheme, these layers serve as adjustable geometric templates that can be refined via gradient descent. Theoretical advantages are strongly reflected in the modeling of three-dimensional rigid body transformations as well as large-scale fluid dynamics simulations, showing significantly improved performance over traditional methods.

Lossy image compression aims to represent images in as few bits as possible while maintaining fidelity to the original. Theoretical results indicate that optimizing distortion metrics such as PSNR or MS-SSIM necessarily leads to a discrepancy in the statistics of original images from those of reconstructions, in particular at low bitrates, often manifested by the blurring of the compressed images. Previous work has leveraged adversarial discriminators to improve statistical fidelity. Yet these binary discriminators adopted from generative modeling tasks may not be ideal for image compression. In this paper, we introduce a non-binary discriminator that is conditioned on quantized local image representations obtained via VQ-VAE autoencoders. Our evaluations on the CLIC2020, DIV2K and Kodak datasets show that our discriminator is more effective for jointly optimizing distortion (e.g., PSNR) and statistical fidelity (e.g., FID) than the state-of-the-art HiFiC model. On the CLIC2020 test set, we obtain the same FID as HiFiC with 30-40% fewer bits.

We consider the combinatorial bandits problem with semi-bandit feedback under finite sampling budget constraints, in which the learner can carry out its action only for a limited number of times specified by an overall budget. The action is to choose a set of arms, whereupon feedback for each arm in the chosen set is received. Unlike existing works, we study this problem in a non-stochastic setting with subset-dependent feedback, i.e., the semi-bandit feedback received could be generated by an oblivious adversary and also might depend on the chosen set of arms. In addition, we consider a general feedback scenario covering both the numerical-based as well as preference-based case and introduce a sound theoretical framework for this setting guaranteeing sensible notions of optimal arms, which a learner seeks to find. We suggest a generic algorithm suitable to cover the full spectrum of conceivable arm elimination strategies from aggressive to conservative. Theoretical questions about the sufficient and necessary budget of the algorithm to find the best arm are answered and complemented by deriving lower bounds for any learning algorithm for this problem scenario.

State of the art (SOTA) few-shot learning (FSL) methods suffer significant performance drop in the presence of domain differences between source and target datasets. The strong discrimination ability on the source dataset does not necessarily translate to high classification accuracy on the target dataset. In this work, we address this cross-domain few-shot learning (CDFSL) problem by boosting the generalization capability of the model. Specifically, we teach the model to capture broader variations of the feature distributions with a novel noise-enhanced supervised autoencoder (NSAE). NSAE trains the model by jointly reconstructing inputs and predicting the labels of inputs as well as their reconstructed pairs. Theoretical analysis based on intra-class correlation (ICC) shows that the feature embeddings learned from NSAE have stronger discrimination and generalization abilities in the target domain. We also take advantage of NSAE structure and propose a two-step fine-tuning procedure that achieves better adaption and improves classification performance in the target domain. Extensive experiments and ablation studies are conducted to demonstrate the effectiveness of the proposed method. Experimental results show that our proposed method consistently outperforms SOTA methods under various conditions.

Random projection is a common technique for designing algorithms in a variety of areas, including information retrieval, compressive sensing and measuring of outlyingness. In this work, the original random projection outlyingness measure is modified and associated with a neural network to obtain an unsupervised anomaly detection method able to handle multimodal normality. Theoretical and experimental arguments are presented to justify the choice of the anomaly score estimator. The performance of the proposed neural network approach is comparable to a state-of-the-art anomaly detection method. Experiments conducted on the MNIST, Fashion-MNIST and CIFAR-10 datasets show the relevance of the proposed approach.

We present Position Interpolation (PI) that extends the context window sizes of RoPE-based pretrained LLMs such as LLaMA models to up to 32768 with minimal fine-tuning (within 1000 steps), while demonstrating strong empirical results on various tasks that require long context, including passkey retrieval, language modeling, and long document summarization from LLaMA 7B to 65B. Meanwhile, the extended model by Position Interpolation preserve quality relatively well on tasks within its original context window. To achieve this goal, Position Interpolation linearly down-scales the input position indices to match the original context window size, rather than extrapolating beyond the trained context length which may lead to catastrophically high attention scores that completely ruin the self-attention mechanism. Our theoretical study shows that the upper bound of interpolation is at least sim 600 times smaller than that of extrapolation, further demonstrating its stability. Models extended via Position Interpolation retain its original architecture and can reuse most pre-existing optimization and infrastructure.

Using reinforcement learning with human feedback (RLHF) has shown significant promise in fine-tuning diffusion models. Previous methods start by training a reward model that aligns with human preferences, then leverage RL techniques to fine-tune the underlying models. However, crafting an efficient reward model demands extensive datasets, optimal architecture, and manual hyperparameter tuning, making the process both time and cost-intensive. The direct preference optimization (DPO) method, effective in fine-tuning large language models, eliminates the necessity for a reward model. However, the extensive GPU memory requirement of the diffusion model's denoising process hinders the direct application of the DPO method. To address this issue, we introduce the Direct Preference for Denoising Diffusion Policy Optimization (D3PO) method to directly fine-tune diffusion models. The theoretical analysis demonstrates that although D3PO omits training a reward model, it effectively functions as the optimal reward model trained using human feedback data to guide the learning process. This approach requires no training of a reward model, proving to be more direct, cost-effective, and minimizing computational overhead. In experiments, our method uses the relative scale of objectives as a proxy for human preference, delivering comparable results to methods using ground-truth rewards. Moreover, D3PO demonstrates the ability to reduce image distortion rates and generate safer images, overcoming challenges lacking robust reward models.

In this paper, we present the findings of our Project ALPINE which stands for ``Autoregressive Learning for Planning In NEtworks." Project ALPINE initiates a theoretical investigation into the development of planning capabilities in Transformer-based language models through their autoregressive learning mechanisms, aiming to identify any potential limitations in their planning abilities. We abstract planning as a network path-finding task where the objective is to generate a valid path from a specified source node to a designated target node. In terms of expressiveness, we show that the Transformer is capable of executing path-finding by embedding the adjacency and reachability matrices within its weights. Our theoretical analysis of the gradient-based learning dynamic of the Transformer reveals that the Transformer is capable of learning both the adjacency matrix and a limited form of the reachability matrix. These theoretical insights are then validated through experiments, which demonstrate that the Transformer indeed learns the adjacency matrix and an incomplete reachability matrix, which aligns with the predictions made in our theoretical analysis. Additionally, when applying our methodology to a real-world planning benchmark, called Blocksworld, our observations remain consistent. Our theoretical and empirical analyses further unveil a potential limitation of Transformer in path-finding: it cannot identify reachability relationships through transitivity, and thus would fail when path concatenation is needed to generate a path. In summary, our findings shed new light on how the internal mechanisms of autoregressive learning enable planning in networks. This study may contribute to our understanding of the general planning capabilities in other related domains.

Selecting the best code solution from multiple generated ones is an essential task in code generation, which can be achieved by using some reliable validators (e.g., developer-written test cases) for assistance. Since reliable test cases are not always available and can be expensive to build in practice, researchers propose to automatically generate test cases to assess code solutions. However, when both code solutions and test cases are plausible and not reliable, selecting the best solution becomes challenging. Although some heuristic strategies have been proposed to tackle this problem, they lack a strong theoretical guarantee and it is still an open question whether an optimal selection strategy exists. Our work contributes in two ways. First, we show that within a Bayesian framework, the optimal selection strategy can be defined based on the posterior probability of the observed passing states between solutions and tests. The problem of identifying the best solution is then framed as an integer programming problem. Second, we propose an efficient approach for approximating this optimal (yet uncomputable) strategy, where the approximation error is bounded by the correctness of prior knowledge. We then incorporate effective prior knowledge to tailor code generation tasks. Both theoretical and empirical studies confirm that existing heuristics are limited in selecting the best solutions with plausible test cases. Our proposed approximated optimal strategy B4 significantly surpasses existing heuristics in selecting code solutions generated by large language models (LLMs) with LLM-generated tests, achieving a relative performance improvement by up to 50% over the strongest heuristic and 246% over the random selection in the most challenging scenarios. Our code is publicly available at https://github.com/ZJU-CTAG/B4.

Existing large language models have to run K times to generate a sequence of K tokens. In this paper, we present RecycleGPT, a generative language model with fast decoding speed by recycling pre-generated model states without running the whole model in multiple steps. Our approach relies on the observation that adjacent tokens in a sequence usually have strong correlations and the next token in a sequence can be reasonably guessed or inferred based on the preceding ones. Through theoretical evaluations and practical tests on downstream text generation tasks, we demonstrate the effectiveness of our approach in lowering inference latency, achieving up to 1.4x speedup while preserving high performance.

We propose Reference-Based Modulation (RB-Modulation), a new plug-and-play solution for training-free personalization of diffusion models. Existing training-free approaches exhibit difficulties in (a) style extraction from reference images in the absence of additional style or content text descriptions, (b) unwanted content leakage from reference style images, and (c) effective composition of style and content. RB-Modulation is built on a novel stochastic optimal controller where a style descriptor encodes the desired attributes through a terminal cost. The resulting drift not only overcomes the difficulties above, but also ensures high fidelity to the reference style and adheres to the given text prompt. We also introduce a cross-attention-based feature aggregation scheme that allows RB-Modulation to decouple content and style from the reference image. With theoretical justification and empirical evidence, our framework demonstrates precise extraction and control of content and style in a training-free manner. Further, our method allows a seamless composition of content and style, which marks a departure from the dependency on external adapters or ControlNets.

Large language models (LLMs) demonstrate impressive reasoning abilities, but translating reasoning into actions in the real world remains challenging. In particular, it remains unclear how to complete a given task provably within a minimum number of interactions with the external environment, e.g., through an internal mechanism of reasoning. To this end, we propose a principled framework with provable regret guarantees to orchestrate reasoning and acting, which we call "reason for future, act for now" (RAFA). Specifically, we design a prompt template for reasoning that learns from the memory buffer and plans a future trajectory over a long horizon ("reason for future"). At each step, the LLM agent takes the initial action of the planned trajectory ("act for now"), stores the collected feedback in the memory buffer, and reinvokes the reasoning routine to replan the future trajectory from the new state. The key idea is to cast reasoning in LLMs as learning and planning in Bayesian adaptive Markov decision processes (MDPs). Correspondingly, we prompt LLMs to form an updated posterior of the unknown environment from the memory buffer (learning) and generate an optimal trajectory for multiple future steps that maximizes a value function (planning). The learning and planning subroutines are performed in an "in-context" manner to emulate the actor-critic update for MDPs. Our theoretical analysis proves that the novel combination of long-term reasoning and short-term acting achieves a T regret. In particular, the regret bound highlights an intriguing interplay between the prior knowledge obtained through pretraining and the uncertainty reduction achieved by reasoning and acting. Our empirical validation shows that it outperforms various existing frameworks and achieves nearly perfect scores on a few benchmarks.

Multimodal Large Language Models have made significant strides in integrating visual and textual information, yet they often struggle with effectively aligning these modalities. We introduce a novel image tokenizer that bridges this gap by applying the principle of Byte-Pair Encoding (BPE) to visual data. Unlike conventional approaches that rely on separate visual encoders, our method directly incorporates structural prior information into image tokens, mirroring the successful tokenization strategies used in text-only Large Language Models. This innovative approach enables Transformer models to more effectively learn and reason across modalities. Through theoretical analysis and extensive experiments, we demonstrate that our BPE Image Tokenizer significantly enhances MLLMs' multimodal understanding capabilities, even with limited training data. Our method not only improves performance across various benchmarks but also shows promising scalability, potentially paving the way for more efficient and capable multimodal foundation models.

Pre-trained language models, trained on large-scale corpora, demonstrate strong generalizability across various NLP tasks. Fine-tuning these models for specific tasks typically involves updating all parameters, which is resource-intensive. Parameter-efficient fine-tuning (PEFT) methods, such as the popular LoRA family, introduce low-rank matrices to learn only a few parameters efficiently. However, during inference, the product of these matrices updates all pre-trained parameters, complicating tasks like knowledge editing that require selective updates. We propose a novel PEFT method, which conducts row and column-wise sparse low-rank adaptation (RoseLoRA), to address this challenge. RoseLoRA identifies and updates only the most important parameters for a specific task, maintaining efficiency while preserving other model knowledge. By adding a sparsity constraint on the product of low-rank matrices and converting it to row and column-wise sparsity, we ensure efficient and precise model updates. Our theoretical analysis guarantees the lower bound of the sparsity with respective to the matrix product. Extensive experiments on five benchmarks across twenty datasets demonstrate that RoseLoRA outperforms baselines in both general fine-tuning and knowledge editing tasks.

The Lion optimizer has been a promising competitor with the AdamW for training large AI models, with advantages on memory, computation, and sample efficiency. In this paper, we introduce Distributed Lion, an innovative adaptation of Lion for distributed training environments. Leveraging the sign operator in Lion, our Distributed Lion only requires communicating binary or lower-precision vectors between workers to the center server, significantly reducing the communication cost. Our theoretical analysis confirms Distributed Lion's convergence properties. Empirical results demonstrate its robustness across a range of tasks, worker counts, and batch sizes, on both vision and language problems. Notably, Distributed Lion attains comparable performance to standard Lion or AdamW optimizers applied on aggregated gradients, but with significantly reduced communication bandwidth. This feature is particularly advantageous for training large models. In addition, we also demonstrate that Distributed Lion presents a more favorable performance-bandwidth balance compared to existing efficient distributed methods such as deep gradient compression and ternary gradients.

Large language models (LLMs) have dramatically enhanced the field of language intelligence, as demonstrably evidenced by their formidable empirical performance across a spectrum of complex reasoning tasks. Additionally, theoretical proofs have illuminated their emergent reasoning capabilities, providing a compelling showcase of their advanced cognitive abilities in linguistic contexts. Critical to their remarkable efficacy in handling complex reasoning tasks, LLMs leverage the intriguing chain-of-thought (CoT) reasoning techniques, obliging them to formulate intermediate steps en route to deriving an answer. The CoT reasoning approach has not only exhibited proficiency in amplifying reasoning performance but also in enhancing interpretability, controllability, and flexibility. In light of these merits, recent research endeavors have extended CoT reasoning methodologies to nurture the development of autonomous language agents, which adeptly adhere to language instructions and execute actions within varied environments. This survey paper orchestrates a thorough discourse, penetrating vital research dimensions, encompassing: (i) the foundational mechanics of CoT techniques, with a focus on elucidating the circumstances and justification behind its efficacy; (ii) the paradigm shift in CoT; and (iii) the burgeoning of language agents fortified by CoT approaches. Prospective research avenues envelop explorations into generalization, efficiency, customization, scaling, and safety. This paper caters to a wide audience, including beginners seeking comprehensive knowledge of CoT reasoning and language agents, as well as experienced researchers interested in foundational mechanics and engaging in cutting-edge discussions on these topics. A repository for the related papers is available at https://github.com/Zoeyyao27/CoT-Igniting-Agent.

Learning high-quality feature embeddings efficiently and effectively is critical for the performance of web-scale machine learning systems. A typical model ingests hundreds of features with vocabularies on the order of millions to billions of tokens. The standard approach is to represent each feature value as a d-dimensional embedding, introducing hundreds of billions of parameters for extremely high-cardinality features. This bottleneck has led to substantial progress in alternative embedding algorithms. Many of these methods, however, make the assumption that each feature uses an independent embedding table. This work introduces a simple yet highly effective framework, Feature Multiplexing, where one single representation space is used across many different categorical features. Our theoretical and empirical analysis reveals that multiplexed embeddings can be decomposed into components from each constituent feature, allowing models to distinguish between features. We show that multiplexed representations lead to Pareto-optimal parameter-accuracy tradeoffs for three public benchmark datasets. Further, we propose a highly practical approach called Unified Embedding with three major benefits: simplified feature configuration, strong adaptation to dynamic data distributions, and compatibility with modern hardware. Unified embedding gives significant improvements in offline and online metrics compared to highly competitive baselines across five web-scale search, ads, and recommender systems, where it serves billions of users across the world in industry-leading products.

Practitioners have consistently observed three puzzling phenomena in transformer-based large language models (LLMs): attention sinks, value-state drains, and residual-state peaks, collectively referred to as extreme-token phenomena. These phenomena are characterized by certain so-called "sink tokens" receiving disproportionately high attention weights, exhibiting significantly smaller value states, and having much larger residual-state norms than those of other tokens. These extreme tokens give rise to various challenges in LLM inference, quantization, and interpretability. We elucidate the mechanisms behind extreme-token phenomena. First, we show that these phenomena arise in very simple architectures -- transformers with one to three layers -- trained on a toy model, the Bigram-Backcopy (BB) task. In this setting, we identify an active-dormant mechanism, where attention heads become sinks for specific input domains while remaining non-sinks for others. Our theoretical analysis of the training dynamics reveals that these phenomena are driven by a mutual reinforcement mechanism. Building on these insights, we propose strategies to mitigate extreme-token phenomena during pretraining, including replacing softmax with ReLU and Adam with SGD. Next, we extend our analysis to pretrained LLMs, including Llama and OLMo, showing that many attention heads exhibit a similar active-dormant mechanism as in the BB task, and that the mutual reinforcement mechanism also governs the emergence of extreme-token phenomena during LLM pretraining. Our results reveal that many of the static and dynamic properties of extreme-token phenomena predicted by the BB task align with observations in pretrained LLMs.

Leveraging the models' outputs, specifically the logits, is a common approach to estimating the test accuracy of a pre-trained neural network on out-of-distribution (OOD) samples without requiring access to the corresponding ground truth labels. Despite their ease of implementation and computational efficiency, current logit-based methods are vulnerable to overconfidence issues, leading to prediction bias, especially under the natural shift. In this work, we first study the relationship between logits and generalization performance from the view of low-density separation assumption. Our findings motivate our proposed method MaNo which (1) applies a data-dependent normalization on the logits to reduce prediction bias, and (2) takes the L_p norm of the matrix of normalized logits as the estimation score. Our theoretical analysis highlights the connection between the provided score and the model's uncertainty. We conduct an extensive empirical study on common unsupervised accuracy estimation benchmarks and demonstrate that MaNo achieves state-of-the-art performance across various architectures in the presence of synthetic, natural, or subpopulation shifts.

State-space models (SSMs) have emerged as a potential alternative architecture for building large language models (LLMs) compared to the previously ubiquitous transformer architecture. One theoretical weakness of transformers is that they cannot express certain kinds of sequential computation and state tracking (Merrill and Sabharwal, 2023), which SSMs are explicitly designed to address via their close architectural similarity to recurrent neural networks (RNNs). But do SSMs truly have an advantage (over transformers) in expressive power for state tracking? Surprisingly, the answer is no. Our analysis reveals that the expressive power of SSMs is limited very similarly to transformers: SSMs cannot express computation outside the complexity class TC^0. In particular, this means they cannot solve simple state-tracking problems like permutation composition. It follows that SSMs are provably unable to accurately track chess moves with certain notation, evaluate code, or track entities in a long narrative. To supplement our formal analysis, we report experiments showing that Mamba-style SSMs indeed struggle with state tracking. Thus, despite its recurrent formulation, the "state" in an SSM is an illusion: SSMs have similar expressiveness limitations to non-recurrent models like transformers, which may fundamentally limit their ability to solve real-world state-tracking problems.

Many methods in differentially private model training rely on computing the similarity between a query point (such as public or synthetic data) and private data. We abstract out this common subroutine and study the following fundamental algorithmic problem: Given a similarity function f and a large high-dimensional private dataset X subset R^d, output a differentially private (DP) data structure which approximates sum_{x in X} f(x,y) for any query y. We consider the cases where f is a kernel function, such as f(x,y) = e^{-|x-y|_2^2/sigma^2} (also known as DP kernel density estimation), or a distance function such as f(x,y) = |x-y|_2, among others. Our theoretical results improve upon prior work and give better privacy-utility trade-offs as well as faster query times for a wide range of kernels and distance functions. The unifying approach behind our results is leveraging `low-dimensional structures' present in the specific functions f that we study, using tools such as provable dimensionality reduction, approximation theory, and one-dimensional decomposition of the functions. Our algorithms empirically exhibit improved query times and accuracy over prior state of the art. We also present an application to DP classification. Our experiments demonstrate that the simple methodology of classifying based on average similarity is orders of magnitude faster than prior DP-SGD based approaches for comparable accuracy.

We address the problem of synthesizing multi-view optical illusions: images that change appearance upon a transformation, such as a flip or rotation. We propose a simple, zero-shot method for obtaining these illusions from off-the-shelf text-to-image diffusion models. During the reverse diffusion process, we estimate the noise from different views of a noisy image, and then combine these noise estimates together and denoise the image. A theoretical analysis suggests that this method works precisely for views that can be written as orthogonal transformations, of which permutations are a subset. This leads to the idea of a visual anagram--an image that changes appearance under some rearrangement of pixels. This includes rotations and flips, but also more exotic pixel permutations such as a jigsaw rearrangement. Our approach also naturally extends to illusions with more than two views. We provide both qualitative and quantitative results demonstrating the effectiveness and flexibility of our method. Please see our project webpage for additional visualizations and results: https://dangeng.github.io/visual_anagrams/

We propose a new definition of higher-order DisCoCat (categorical compositional distributional) models where the meaning of a word is not a diagram, but a diagram-valued higher-order function. Our models can be seen as a variant of Montague semantics based on a lambda calculus where the primitives act on string diagrams rather than logical formulae. As a special case, we show how to translate from the Lambek calculus into Peirce's system beta for first-order logic. This allows us to give a purely diagrammatic treatment of higher-order and non-linear processes in natural language semantics: adverbs, prepositions, negation and quantifiers. The theoretical definition presented in this article comes with a proof-of-concept implementation in DisCoPy, the Python library for string diagrams.

In theoretical neuroscience, recent work leverages deep learning tools to explore how some network attributes critically influence its learning dynamics. Notably, initial weight distributions with small (resp. large) variance may yield a rich (resp. lazy) regime, where significant (resp. minor) changes to network states and representation are observed over the course of learning. However, in biology, neural circuit connectivity could exhibit a low-rank structure and therefore differs markedly from the random initializations generally used for these studies. As such, here we investigate how the structure of the initial weights -- in particular their effective rank -- influences the network learning regime. Through both empirical and theoretical analyses, we discover that high-rank initializations typically yield smaller network changes indicative of lazier learning, a finding we also confirm with experimentally-driven initial connectivity in recurrent neural networks. Conversely, low-rank initialization biases learning towards richer learning. Importantly, however, as an exception to this rule, we find lazier learning can still occur with a low-rank initialization that aligns with task and data statistics. Our research highlights the pivotal role of initial weight structures in shaping learning regimes, with implications for metabolic costs of plasticity and risks of catastrophic forgetting.

Deep Neural Networks (DNNs) have been a large driver and enabler for AI breakthroughs in recent years. These models have been getting larger in their attempt to become more accurate and tackle new upcoming use-cases, including AR/VR and intelligent assistants. However, the training process of such large models is a costly and time-consuming process, which typically yields a single model to fit all targets. To mitigate this, various techniques have been proposed in the literature, including pruning, sparsification or quantization of the model weights and updates. While able to achieve high compression rates, they often incur computational overheads or accuracy penalties. Alternatively, factorization methods have been leveraged to incorporate low-rank compression in the training process. Similarly, such techniques (e.g.,~SVD) frequently rely on the computationally expensive decomposition of layers and are potentially sub-optimal for non-linear models, such as DNNs. In this work, we take a further step in designing efficient low-rank models and propose Maestro, a framework for trainable low-rank layers. Instead of regularly applying a priori decompositions such as SVD, the low-rank structure is built into the training process through a generalized variant of Ordered Dropout. This method imposes an importance ordering via sampling on the decomposed DNN structure. Our theoretical analysis demonstrates that our method recovers the SVD decomposition of linear mapping on uniformly distributed data and PCA for linear autoencoders. We further apply our technique on DNNs and empirically illustrate that Maestro enables the extraction of lower footprint models that preserve model performance while allowing for graceful accuracy-latency tradeoff for the deployment to devices of different capabilities.

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the weight of its propagation. Despite their popularity, the discussion on deep graph attention and its unique challenges has been limited. In this work, we investigate some problematic phenomena related to deep graph attention, including vulnerability to over-smoothed features and smooth cumulative attention. Through theoretical and empirical analyses, we show that various attention-based GNNs suffer from these problems. Motivated by our findings, we propose AEROGNN, a novel GNN architecture designed for deep graph attention. AERO-GNN provably mitigates the proposed problems of deep graph attention, which is further empirically demonstrated with (a) its adaptive and less smooth attention functions and (b) higher performance at deep layers (up to 64). On 9 out of 12 node classification benchmarks, AERO-GNN outperforms the baseline GNNs, highlighting the advantages of deep graph attention. Our code is available at https://github.com/syleeheal/AERO-GNN.

We prove an inverse approximation theorem for the approximation of nonlinear sequence-to-sequence relationships using recurrent neural networks (RNNs). This is a so-called Bernstein-type result in approximation theory, which deduces properties of a target function under the assumption that it can be effectively approximated by a hypothesis space. In particular, we show that nonlinear sequence relationships that can be stably approximated by nonlinear RNNs must have an exponential decaying memory structure - a notion that can be made precise. This extends the previously identified curse of memory in linear RNNs into the general nonlinear setting, and quantifies the essential limitations of the RNN architecture for learning sequential relationships with long-term memory. Based on the analysis, we propose a principled reparameterization method to overcome the limitations. Our theoretical results are confirmed by numerical experiments. The code has been released in https://github.com/radarFudan/Curse-of-memory

Generative data augmentation, which scales datasets by obtaining fake labeled examples from a trained conditional generative model, boosts classification performance in various learning tasks including (semi-)supervised learning, few-shot learning, and adversarially robust learning. However, little work has theoretically investigated the effect of generative data augmentation. To fill this gap, we establish a general stability bound in this not independently and identically distributed (non-i.i.d.) setting, where the learned distribution is dependent on the original train set and generally not the same as the true distribution. Our theoretical result includes the divergence between the learned distribution and the true distribution. It shows that generative data augmentation can enjoy a faster learning rate when the order of divergence term is o(maxleft( log(m)beta_m, 1 / m)right), where m is the train set size and beta_m is the corresponding stability constant. We further specify the learning setup to the Gaussian mixture model and generative adversarial nets. We prove that in both cases, though generative data augmentation does not enjoy a faster learning rate, it can improve the learning guarantees at a constant level when the train set is small, which is significant when the awful overfitting occurs. Simulation results on the Gaussian mixture model and empirical results on generative adversarial nets support our theoretical conclusions. Our code is available at https://github.com/ML-GSAI/Understanding-GDA.

Due to increasing interest in adapting models on resource-constrained edges, parameter-efficient transfer learning has been widely explored. Among various methods, Visual Prompt Tuning (VPT), prepending learnable prompts to input space, shows competitive fine-tuning performance compared to training of full network parameters. However, VPT increases the number of input tokens, resulting in additional computational overhead. In this paper, we analyze the impact of the number of prompts on fine-tuning performance and self-attention operation in a vision transformer architecture. Through theoretical and empirical analysis we show that adding more prompts does not lead to linear performance improvement. Further, we propose a Prompt Condensation (PC) technique that aims to prevent performance degradation from using a small number of prompts. We validate our methods on FGVC and VTAB-1k tasks and show that our approach reduces the number of prompts by ~70% while maintaining accuracy.

Recent advances in Transformer-based large language models (LLMs) have led to significant performance improvements across many tasks. These gains come with a drastic increase in the models' size, potentially leading to slow and costly use at inference time. In practice, however, the series of generations made by LLMs is composed of varying levels of difficulty. While certain predictions truly benefit from the models' full capacity, other continuations are more trivial and can be solved with reduced compute. In this work, we introduce Confident Adaptive Language Modeling (CALM), a framework for dynamically allocating different amounts of compute per input and generation timestep. Early exit decoding involves several challenges that we address here, such as: (1) what confidence measure to use; (2) connecting sequence-level constraints to local per-token exit decisions; and (3) attending back to missing hidden representations due to early exits in previous tokens. Through theoretical analysis and empirical experiments on three diverse text generation tasks, we demonstrate the efficacy of our framework in reducing compute -- potential speedup of up to times 3 -- while provably maintaining high performance.

Network pruning is an effective approach to reduce network complexity with acceptable performance compromise. Existing studies achieve the sparsity of neural networks via time-consuming weight training or complex searching on networks with expanded width, which greatly limits the applications of network pruning. In this paper, we show that high-performing and sparse sub-networks without the involvement of weight training, termed "lottery jackpots", exist in pre-trained models with unexpanded width. Furthermore, we improve the efficiency for searching lottery jackpots from two perspectives. Firstly, we observe that the sparse masks derived from many existing pruning criteria have a high overlap with the searched mask of our lottery jackpot, among which, the magnitude-based pruning results in the most similar mask with ours. Consequently, our searched lottery jackpot removes 90% weights in ResNet-50, while it easily obtains more than 70% top-1 accuracy using only 5 searching epochs on ImageNet. In compliance with this insight, we initialize our sparse mask using the magnitude-based pruning, resulting in at least 3x cost reduction on the lottery jackpot searching while achieving comparable or even better performance. Secondly, we conduct an in-depth analysis of the searching process for lottery jackpots. Our theoretical result suggests that the decrease in training loss during weight searching can be disturbed by the dependency between weights in modern networks. To mitigate this, we propose a novel short restriction method to restrict change of masks that may have potential negative impacts on the training loss. Our code is available at https://github.com/zyxxmu/lottery-jackpots.

We develop a fast, tractable technique called Net-Trim for simplifying a trained neural network. The method is a convex post-processing module, which prunes (sparsifies) a trained network layer by layer, while preserving the internal responses. We present a comprehensive analysis of Net-Trim from both the algorithmic and sample complexity standpoints, centered on a fast, scalable convex optimization program. Our analysis includes consistency results between the initial and retrained models before and after Net-Trim application and guarantees on the number of training samples needed to discover a network that can be expressed using a certain number of nonzero terms. Specifically, if there is a set of weights that uses at most s terms that can re-create the layer outputs from the layer inputs, we can find these weights from O(slog N/s) samples, where N is the input size. These theoretical results are similar to those for sparse regression using the Lasso, and our analysis uses some of the same recently-developed tools (namely recent results on the concentration of measure and convex analysis). Finally, we propose an algorithmic framework based on the alternating direction method of multipliers (ADMM), which allows a fast and simple implementation of Net-Trim for network pruning and compression.

The quality of generative models depends on the quality of the data they are trained on. Creating large-scale, high-quality datasets is often expensive and sometimes impossible, e.g. in certain scientific applications where there is no access to clean data due to physical or instrumentation constraints. Ambient Diffusion and related frameworks train diffusion models with solely corrupted data (which are usually cheaper to acquire) but ambient models significantly underperform models trained on clean data. We study this phenomenon at scale by training more than 80 models on data with different corruption levels across three datasets ranging from 30,000 to approx 1.3M samples. We show that it is impossible, at these sample sizes, to match the performance of models trained on clean data when only training on noisy data. Yet, a combination of a small set of clean data (e.g.~10% of the total dataset) and a large set of highly noisy data suffices to reach the performance of models trained solely on similar-size datasets of clean data, and in particular to achieve near state-of-the-art performance. We provide theoretical evidence for our findings by developing novel sample complexity bounds for learning from Gaussian Mixtures with heterogeneous variances. Our theoretical model suggests that, for large enough datasets, the effective marginal utility of a noisy sample is exponentially worse than that of a clean sample. Providing a small set of clean samples can significantly reduce the sample size requirements for noisy data, as we also observe in our experiments.

Recent studies have demonstrated the strong empirical performance of diffusion models on discrete sequences across domains from natural language to biological sequence generation. For example, in the protein inverse folding task, conditional diffusion models have achieved impressive results in generating natural-like sequences that fold back into the original structure. However, practical design tasks often require not only modeling a conditional distribution but also optimizing specific task objectives. For instance, we may prefer protein sequences with high stability. To address this, we consider the scenario where we have pre-trained discrete diffusion models that can generate natural-like sequences, as well as reward models that map sequences to task objectives. We then formulate the reward maximization problem within discrete diffusion models, analogous to reinforcement learning (RL), while minimizing the KL divergence against pretrained diffusion models to preserve naturalness. To solve this RL problem, we propose a novel algorithm, DRAKES, that enables direct backpropagation of rewards through entire trajectories generated by diffusion models, by making the originally non-differentiable trajectories differentiable using the Gumbel-Softmax trick. Our theoretical analysis indicates that our approach can generate sequences that are both natural-like and yield high rewards. While similar tasks have been recently explored in diffusion models for continuous domains, our work addresses unique algorithmic and theoretical challenges specific to discrete diffusion models, which arise from their foundation in continuous-time Markov chains rather than Brownian motion. Finally, we demonstrate the effectiveness of DRAKES in generating DNA and protein sequences that optimize enhancer activity and protein stability, respectively, important tasks for gene therapies and protein-based therapeutics.

Large Language Models (LLMs) based on the pre-trained fine-tuning paradigm have become pivotal in solving natural language processing tasks, consistently achieving state-of-the-art performance. Nevertheless, the theoretical understanding of how model complexity influences fine-tuning performance remains challenging and has not been well explored yet. In this paper, we focus on autoregressive LLMs and propose to employ Hidden Markov Models (HMMs) to model them. Based on the HMM modeling, we investigate the relationship between model complexity and the generalization capability in downstream tasks. Specifically, we consider a popular tuning paradigm for downstream tasks, head tuning, where all pre-trained parameters are frozen and only individual heads are trained atop pre-trained LLMs. Our theoretical analysis reveals that the risk initially increases and then decreases with rising model complexity, showcasing a "double descent" phenomenon. In this case, the initial "descent" is degenerate, signifying that the "sweet spot" where bias and variance are balanced occurs when the model size is zero. Obtaining the presented in this study conclusion confronts several challenges, primarily revolving around effectively modeling autoregressive LLMs and downstream tasks, as well as conducting a comprehensive risk analysis for multivariate regression. Our research is substantiated by experiments conducted on data generated from HMMs, which provided empirical support and alignment with our theoretical insights.

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

Direct Preference Optimization (DPO) is a method for enhancing model performance by directly optimizing for the preferences or rankings of outcomes, instead of traditional loss functions. This approach has proven effective in aligning Large Language Models (LLMs) with human preferences. Despite its widespread use across various tasks, DPO has been criticized for its sensitivity to the effectiveness of Supervised Fine-Tuning (SFT) and its limitations in enabling models to learn human-preferred responses, leading to less satisfactory performance. To address these limitations, we propose Aligned Supervised Fine-Tuning (ASFT), an effective approach that better aligns LLMs with pair-wise datasets by optimizing absolute likelihood for each response, rather than using the Bradley-Terry model, and eliminates the need for a reference model. Through theoretical gradient analysis, we demonstrate that ASFT mitigates the issue where the DPO loss function decreases the probability of generating human-dispreferred data at a faster rate than it increases the probability of producing preferred data. Additionally, we compare ASFT to DPO and its latest variants, such as the single-step approach ORPO, using the latest instruction-tuned model Llama3, which has been fine-tuned on UltraFeedback and HH-RLHF. We evaluated performance on instruction-following benchmarks like MT-Bench and traditional text generation metrics such as BLEU-4 and ROUGE-L. Extensive experiments demonstrate that ASFT is an effective alignment approach, consistently outperforming existing methods.

We initiate the study of Multi-Agent Reinforcement Learning from Human Feedback (MARLHF), exploring both theoretical foundations and empirical validations. We define the task as identifying Nash equilibrium from a preference-only offline dataset in general-sum games, a problem marked by the challenge of sparse feedback signals. Our theory establishes the upper complexity bounds for Nash Equilibrium in effective MARLHF, demonstrating that single-policy coverage is inadequate and highlighting the importance of unilateral dataset coverage. These theoretical insights are verified through comprehensive experiments. To enhance the practical performance, we further introduce two algorithmic techniques. (1) We propose a Mean Squared Error (MSE) regularization along the time axis to achieve a more uniform reward distribution and improve reward learning outcomes. (2) We utilize imitation learning to approximate the reference policy, ensuring stability and effectiveness in training. Our findings underscore the multifaceted approach required for MARLHF, paving the way for effective preference-based multi-agent systems.

Recent observations with the James Webb Space Telescope (JWST) have uncovered unexpectedly high cosmic star formation activity in the early Universe, mere hundreds of millions of years after the Big Bang. These observations are often understood to reflect an evolutionary shift in star formation efficiency (SFE) caused by changing galactic conditions during these early epochs. We present FIREbox-HR, a high-resolution, cosmological hydrodynamical simulation from the Feedback in Realistic Environments project, which offers insights into the SFE of galaxies during the first billion years of cosmic time. FIREbox-HR re-simulates the cosmic volume (L = 22.1 cMpc) of the original FIREbox run with eight times higher mass resolution (m_b ~ 7800 M_sun), but with identical physics, down to z ~ 6. FIREbox-HR predicts ultraviolet (UV) luminosity functions in good agreement with available observational data. The simulation also successfully reproduces the observed cosmic UV luminosity density at z ~ 6 - 14, demonstrating that relatively high star formation activity in the early Universe is a natural outcome of the baryonic processes encoded in the FIRE-2 model. According to FIREbox-HR, the SFE - halo mass relation for intermediate mass halos (M_halo ~ 10^9 - 10^11 M_sun) does not significantly evolve with redshift and is only weakly mass-dependent. These properties of the SFE - halo mass relation lead to a larger contribution from lower mass halos at higher z, driving the gradual evolution of the observed cosmic UV luminosity density. A theoretical model based on the SFE - halo mass relation inferred from FIREbox-HR allows us to explore implications for galaxy evolution. Future observations of UV faint galaxies at z > 12 will provide an opportunity to further test these predictions and deepen our understanding of star formation during Cosmic Dawn.

Fine-tuning large language models (LLMs) has achieved remarkable performance across various natural language processing tasks, yet it demands more and more memory as model sizes keep growing. To address this issue, the recently proposed Memory-efficient Zeroth-order (MeZO) methods attempt to fine-tune LLMs using only forward passes, thereby avoiding the need for a backpropagation graph. However, significant performance drops and a high risk of divergence have limited their widespread adoption. In this paper, we propose the Adaptive Zeroth-order Tensor-Train Adaption (AdaZeta) framework, specifically designed to improve the performance and convergence of the ZO methods. To enhance dimension-dependent ZO estimation accuracy, we introduce a fast-forward, low-parameter tensorized adapter. To tackle the frequently observed divergence issue in large-scale ZO fine-tuning tasks, we propose an adaptive query number schedule that guarantees convergence. Detailed theoretical analysis and extensive experimental results on Roberta-Large and Llama-2-7B models substantiate the efficacy of our AdaZeta framework in terms of accuracy, memory efficiency, and convergence speed.

We reveal new methods and the theoretical foundations of techniques for editing large language models. We also show how the new theory can be used to assess the editability of models and to expose their susceptibility to previously unknown malicious attacks. Our theoretical approach shows that a single metric (a specific measure of the intrinsic dimensionality of the model's features) is fundamental to predicting the success of popular editing approaches, and reveals new bridges between disparate families of editing methods. We collectively refer to these approaches as stealth editing methods, because they aim to directly and inexpensively update a model's weights to correct the model's responses to known hallucinating prompts without otherwise affecting the model's behaviour, without requiring retraining. By carefully applying the insight gleaned from our theoretical investigation, we are able to introduce a new network block -- named a jet-pack block -- which is optimised for highly selective model editing, uses only standard network operations, and can be inserted into existing networks. The intrinsic dimensionality metric also determines the vulnerability of a language model to a stealth attack: a small change to a model's weights which changes its response to a single attacker-chosen prompt. Stealth attacks do not require access to or knowledge of the model's training data, therefore representing a potent yet previously unrecognised threat to redistributed foundation models. They are computationally simple enough to be implemented in malware in many cases. Extensive experimental results illustrate and support the method and its theoretical underpinnings. Demos and source code for editing language models are available at https://github.com/qinghua-zhou/stealth-edits.

In this paper, we introduce a new class of score-based generative models (SGMs) designed to handle high-cardinality data distributions by leveraging concepts from mean-field theory. We present mean-field chaos diffusion models (MF-CDMs), which address the curse of dimensionality inherent in high-cardinality data by utilizing the propagation of chaos property of interacting particles. By treating high-cardinality data as a large stochastic system of interacting particles, we develop a novel score-matching method for infinite-dimensional chaotic particle systems and propose an approximation scheme that employs a subdivision strategy for efficient training. Our theoretical and empirical results demonstrate the scalability and effectiveness of MF-CDMs for managing large high-cardinality data structures, such as 3D point clouds.

Task planning in language agents is emerging as an important research topic alongside the development of large language models (LLMs). It aims to break down complex user requests in natural language into solvable sub-tasks, thereby fulfilling the original requests. In this context, the sub-tasks can be naturally viewed as a graph, where the nodes represent the sub-tasks, and the edges denote the dependencies among them. Consequently, task planning is a decision-making problem that involves selecting a connected path or subgraph within the corresponding graph and invoking it. In this paper, we explore graph learning-based methods for task planning, a direction that is orthogonal to the prevalent focus on prompt design. Our interest in graph learning stems from a theoretical discovery: the biases of attention and auto-regressive loss impede LLMs' ability to effectively navigate decision-making on graphs, which is adeptly addressed by graph neural networks (GNNs). This theoretical insight led us to integrate GNNs with LLMs to enhance overall performance. Extensive experiments demonstrate that GNN-based methods surpass existing solutions even without training, and minimal training can further enhance their performance. The performance gain increases with a larger task graph size.

Implicit Personalization (IP) is a phenomenon of language models inferring a user's background from the implicit cues in the input prompts and tailoring the response based on this inference. While previous work has touched upon various instances of this problem, there lacks a unified framework to study this behavior. This work systematically studies IP through a rigorous mathematical formulation, a multi-perspective moral reasoning framework, and a set of case studies. Our theoretical foundation for IP relies on a structural causal model and introduces a novel method, indirect intervention, to estimate the causal effect of a mediator variable that cannot be directly intervened upon. Beyond the technical approach, we also introduce a set of moral reasoning principles based on three schools of moral philosophy to study when IP may or may not be ethically appropriate. Equipped with both mathematical and ethical insights, we present three diverse case studies illustrating the varied nature of the IP problem and offer recommendations for future research. Our code and data are at https://github.com/jiarui-liu/IP.

This paper investigates the gap in representation powers of Recurrent Neural Networks (RNNs) and Transformers in the context of solving algorithmic problems. We focus on understanding whether RNNs, known for their memory efficiency in handling long sequences, can match the performance of Transformers, particularly when enhanced with Chain-of-Thought (CoT) prompting. Our theoretical analysis reveals that CoT improves RNNs but is insufficient to close the gap with Transformers. A key bottleneck lies in the inability of RNNs to perfectly retrieve information from the context, even with CoT: for several tasks that explicitly or implicitly require this capability, such as associative recall and determining if a graph is a tree, we prove that RNNs are not expressive enough to solve the tasks while Transformers can solve them with ease. Conversely, we prove that adopting techniques to enhance the in-context retrieval capability of RNNs, including Retrieval-Augmented Generation (RAG) and adding a single Transformer layer, can elevate RNNs to be capable of solving all polynomial-time solvable problems with CoT, hence closing the representation gap with Transformers.

Integral reinforcement learning (IntRL) demands the precise computation of the utility function's integral at its policy evaluation (PEV) stage. This is achieved through quadrature rules, which are weighted sums of utility functions evaluated from state samples obtained in discrete time. Our research reveals a critical yet underexplored phenomenon: the choice of the computational method -- in this case, the quadrature rule -- can significantly impact control performance. This impact is traced back to the fact that computational errors introduced in the PEV stage can affect the policy iteration's convergence behavior, which in turn affects the learned controller. To elucidate how computation impacts control, we draw a parallel between IntRL's policy iteration and Newton's method applied to the Hamilton-Jacobi-Bellman equation. In this light, computational error in PEV manifests as an extra error term in each iteration of Newton's method, with its upper bound proportional to the computational error. Further, we demonstrate that when the utility function resides in a reproducing kernel Hilbert space (RKHS), the optimal quadrature is achievable by employing Bayesian quadrature with the RKHS-inducing kernel function. We prove that the local convergence rates for IntRL using the trapezoidal rule and Bayesian quadrature with a Mat\'ern kernel to be O(N^{-2}) and O(N^{-b}), where N is the number of evenly-spaced samples and b is the Mat\'ern kernel's smoothness parameter. These theoretical findings are finally validated by two canonical control tasks.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

As synthetic data becomes higher quality and proliferates on the internet, machine learning models are increasingly trained on a mix of human- and machine-generated data. Despite the successful stories of using synthetic data for representation learning, using synthetic data for generative model training creates "self-consuming loops" which may lead to training instability or even collapse, unless certain conditions are met. Our paper aims to stabilize self-consuming generative model training. Our theoretical results demonstrate that by introducing an idealized correction function, which maps a data point to be more likely under the true data distribution, self-consuming loops can be made exponentially more stable. We then propose self-correction functions, which rely on expert knowledge (e.g. the laws of physics programmed in a simulator), and aim to approximate the idealized corrector automatically and at scale. We empirically validate the effectiveness of self-correcting self-consuming loops on the challenging human motion synthesis task, and observe that it successfully avoids model collapse, even when the ratio of synthetic data to real data is as high as 100%.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Kernel methods are widely used in machine learning, especially for classification problems. However, the theoretical analysis of kernel classification is still limited. This paper investigates the statistical performances of kernel classifiers. With some mild assumptions on the conditional probability eta(x)=P(Y=1mid X=x), we derive an upper bound on the classification excess risk of a kernel classifier using recent advances in the theory of kernel regression. We also obtain a minimax lower bound for Sobolev spaces, which shows the optimality of the proposed classifier. Our theoretical results can be extended to the generalization error of overparameterized neural network classifiers. To make our theoretical results more applicable in realistic settings, we also propose a simple method to estimate the interpolation smoothness of 2eta(x)-1 and apply the method to real datasets.

The disparity in accuracy between classes in standard training is amplified during adversarial training, a phenomenon termed the robust fairness problem. Existing methodologies aimed to enhance robust fairness by sacrificing the model's performance on easier classes in order to improve its performance on harder ones. However, we observe that under adversarial attacks, the majority of the model's predictions for samples from the worst class are biased towards classes similar to the worst class, rather than towards the easy classes. Through theoretical and empirical analysis, we demonstrate that robust fairness deteriorates as the distance between classes decreases. Motivated by these insights, we introduce the Distance-Aware Fair Adversarial training (DAFA) methodology, which addresses robust fairness by taking into account the similarities between classes. Specifically, our method assigns distinct loss weights and adversarial margins to each class and adjusts them to encourage a trade-off in robustness among similar classes. Experimental results across various datasets demonstrate that our method not only maintains average robust accuracy but also significantly improves the worst robust accuracy, indicating a marked improvement in robust fairness compared to existing methods.

Learning neural operators for solving partial differential equations (PDEs) has attracted great attention due to its high inference efficiency. However, training such operators requires generating a substantial amount of labeled data, i.e., PDE problems together with their solutions. The data generation process is exceptionally time-consuming, as it involves solving numerous systems of linear equations to obtain numerical solutions to the PDEs. Many existing methods solve these systems independently without considering their inherent similarities, resulting in extremely redundant computations. To tackle this problem, we propose a novel method, namely Sorting Krylov Recycling (SKR), to boost the efficiency of solving these systems, thus significantly accelerating data generation for neural operators training. To the best of our knowledge, SKR is the first attempt to address the time-consuming nature of data generation for learning neural operators. The working horse of SKR is Krylov subspace recycling, a powerful technique for solving a series of interrelated systems by leveraging their inherent similarities. Specifically, SKR employs a sorting algorithm to arrange these systems in a sequence, where adjacent systems exhibit high similarities. Then it equips a solver with Krylov subspace recycling to solve the systems sequentially instead of independently, thus effectively enhancing the solving efficiency. Both theoretical analysis and extensive experiments demonstrate that SKR can significantly accelerate neural operator data generation, achieving a remarkable speedup of up to 13.9 times.

Loss spikes often occur during pre-training of large language models. The spikes degrade the performance of large language models and sometimes ruin the pre-training. Since the pre-training needs a vast computational budget, we should avoid such spikes. To investigate the cause of loss spikes, we focus on gradients of internal layers. Through theoretical analyses, we reveal two causes of the exploding gradients, and provide requirements to prevent the explosion. In addition, we propose a method to satisfy the requirements by combining the initialization method and a simple modification to embeddings. We conduct various experiments to verify our theoretical analyses empirically. Experimental results indicate that the combination is effective in preventing spikes during pre-training.

Sampling from the posterior distribution poses a major computational challenge in solving inverse problems using latent diffusion models. Common methods rely on Tweedie's first-order moments, which are known to induce a quality-limiting bias. Existing second-order approximations are impractical due to prohibitive computational costs, making standard reverse diffusion processes intractable for posterior sampling. This paper introduces Second-order Tweedie sampler from Surrogate Loss (STSL), a novel sampler that offers efficiency comparable to first-order Tweedie with a tractable reverse process using second-order approximation. Our theoretical results reveal that the second-order approximation is lower bounded by our surrogate loss that only requires O(1) compute using the trace of the Hessian, and by the lower bound we derive a new drift term to make the reverse process tractable. Our method surpasses SoTA solvers PSLD and P2L, achieving 4X and 8X reduction in neural function evaluations, respectively, while notably enhancing sampling quality on FFHQ, ImageNet, and COCO benchmarks. In addition, we show STSL extends to text-guided image editing and addresses residual distortions present from corrupted images in leading text-guided image editing methods. To our best knowledge, this is the first work to offer an efficient second-order approximation in solving inverse problems using latent diffusion and editing real-world images with corruptions.

We study risk-sensitive Reinforcement Learning (RL), where we aim to maximize the Conditional Value at Risk (CVaR) with a fixed risk tolerance tau. Prior theoretical work studying risk-sensitive RL focuses on the tabular Markov Decision Processes (MDPs) setting. To extend CVaR RL to settings where state space is large, function approximation must be deployed. We study CVaR RL in low-rank MDPs with nonlinear function approximation. Low-rank MDPs assume the underlying transition kernel admits a low-rank decomposition, but unlike prior linear models, low-rank MDPs do not assume the feature or state-action representation is known. We propose a novel Upper Confidence Bound (UCB) bonus-driven algorithm to carefully balance the interplay between exploration, exploitation, and representation learning in CVaR RL. We prove that our algorithm achieves a sample complexity of Oleft(H^7 A^2 d^4{tau^2 epsilon^2}right) to yield an epsilon-optimal CVaR, where H is the length of each episode, A is the capacity of action space, and d is the dimension of representations. Computational-wise, we design a novel discretized Least-Squares Value Iteration (LSVI) algorithm for the CVaR objective as the planning oracle and show that we can find the near-optimal policy in a polynomial running time with a Maximum Likelihood Estimation oracle. To our knowledge, this is the first provably efficient CVaR RL algorithm in low-rank MDPs.

Transformers pretrained on diverse tasks exhibit remarkable in-context learning (ICL) capabilities, enabling them to solve unseen tasks solely based on input contexts without adjusting model parameters. In this paper, we study ICL in one of its simplest setups: pretraining a linearly parameterized single-layer linear attention model for linear regression with a Gaussian prior. We establish a statistical task complexity bound for the attention model pretraining, showing that effective pretraining only requires a small number of independent tasks. Furthermore, we prove that the pretrained model closely matches the Bayes optimal algorithm, i.e., optimally tuned ridge regression, by achieving nearly Bayes optimal risk on unseen tasks under a fixed context length. These theoretical findings complement prior experimental research and shed light on the statistical foundations of ICL.

Recent theoretical work has identified surprisingly simple reasoning problems, such as checking if two nodes in a graph are connected or simulating finite-state machines, that are provably unsolvable by standard transformers that answer immediately after reading their input. However, in practice, transformers' reasoning can be improved by allowing them to use a "chain of thought" or "scratchpad", i.e., generate and condition on a sequence of intermediate tokens before answering. Motivated by this, we ask: Does such intermediate generation fundamentally extend the computational power of a decoder-only transformer? We show that the answer is yes, but the amount of increase depends crucially on the amount of intermediate generation. For instance, we find that transformer decoders with a logarithmic number of decoding steps (w.r.t. the input length) push the limits of standard transformers only slightly, while a linear number of decoding steps, assuming a slight generalization to standard pre-norm, adds a clear new ability (under standard complexity conjectures): recognizing all regular languages. Our results also imply that linear steps keep transformer decoders within context-sensitive languages, and polynomial steps with generalized pre-norm make them recognize exactly the class of polynomial-time solvable problems -- the first exact characterization of a type of transformers in terms of standard complexity classes. Together, our results provide a nuanced framework for understanding how the length of a transformer's chain of thought or scratchpad impacts its reasoning power.

In critical applications, it is vital for classifiers to defer decision-making to humans. We propose a post-hoc method that makes existing classifiers selectively abstain from predicting certain samples. Our abstaining classifier is incentivized to maintain the original accuracy for each sub-population (i.e. no harm) while achieving a set of group fairness definitions to a user specified degree. To this end, we design an Integer Programming (IP) procedure that assigns abstention decisions for each training sample to satisfy a set of constraints. To generalize the abstaining decisions to test samples, we then train a surrogate model to learn the abstaining decisions based on the IP solutions in an end-to-end manner. We analyze the feasibility of the IP procedure to determine the possible abstention rate for different levels of unfairness tolerance and accuracy constraint for achieving no harm. To the best of our knowledge, this work is the first to identify the theoretical relationships between the constraint parameters and the required abstention rate. Our theoretical results are important since a high abstention rate is often infeasible in practice due to a lack of human resources. Our framework outperforms existing methods in terms of fairness disparity without sacrificing accuracy at similar abstention rates.

Invariance learning methods aim to learn invariant features in the hope that they generalize under distributional shifts. Although many tasks are naturally characterized by continuous domains, current invariance learning techniques generally assume categorically indexed domains. For example, auto-scaling in cloud computing often needs a CPU utilization prediction model that generalizes across different times (e.g., time of a day and date of a year), where `time' is a continuous domain index. In this paper, we start by theoretically showing that existing invariance learning methods can fail for continuous domain problems. Specifically, the naive solution of splitting continuous domains into discrete ones ignores the underlying relationship among domains, and therefore potentially leads to suboptimal performance. To address this challenge, we then propose Continuous Invariance Learning (CIL), which extracts invariant features across continuously indexed domains. CIL is a novel adversarial procedure that measures and controls the conditional independence between the labels and continuous domain indices given the extracted features. Our theoretical analysis demonstrates the superiority of CIL over existing invariance learning methods. Empirical results on both synthetic and real-world datasets (including data collected from production systems) show that CIL consistently outperforms strong baselines among all the tasks.

The theoretical landscape of federated learning (FL) undergoes rapid evolution, but its practical application encounters a series of intricate challenges, and hyperparameter optimization is one of these critical challenges. Amongst the diverse adjustments in hyperparameters, the adaptation of the learning rate emerges as a crucial component, holding the promise of significantly enhancing the efficacy of FL systems. In response to this critical need, this paper presents FedHyper, a novel hypergradient-based learning rate adaptation algorithm specifically designed for FL. FedHyper serves as a universal learning rate scheduler that can adapt both global and local rates as the training progresses. In addition, FedHyper not only showcases unparalleled robustness to a spectrum of initial learning rate configurations but also significantly alleviates the necessity for laborious empirical learning rate adjustments. We provide a comprehensive theoretical analysis of FedHyper's convergence rate and conduct extensive experiments on vision and language benchmark datasets. The results demonstrate that FEDHYPER consistently converges 1.1-3x faster than FedAvg and the competing baselines while achieving superior final accuracy. Moreover, FedHyper catalyzes a remarkable surge in accuracy, augmenting it by up to 15% compared to FedAvg under suboptimal initial learning rate settings.

Normalization layers are one of the key building blocks for deep neural networks. Several theoretical studies have shown that batch normalization improves the signal propagation, by avoiding the representations from becoming collinear across the layers. However, results on mean-field theory of batch normalization also conclude that this benefit comes at the expense of exploding gradients in depth. Motivated by these two aspects of batch normalization, in this study we pose the following question: "Can a batch-normalized network keep the optimal signal propagation properties, but avoid exploding gradients?" We answer this question in the affirmative by giving a particular construction of an Multi-Layer Perceptron (MLP) with linear activations and batch-normalization that provably has bounded gradients at any depth. Based on Weingarten calculus, we develop a rigorous and non-asymptotic theory for this constructed MLP that gives a precise characterization of forward signal propagation, while proving that gradients remain bounded for linearly independent input samples, which holds in most practical settings. Inspired by our theory, we also design an activation shaping scheme that empirically achieves the same properties for certain non-linear activations.

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

Despite their ubiquity in language generation, it remains unknown why truncation sampling heuristics like nucleus sampling are so effective. We provide a theoretical explanation for the effectiveness of the truncation sampling by proving that truncation methods that discard tokens below some probability threshold (the most common type of truncation) can guarantee that all sampled tokens have nonzero true probability. However, thresholds are a coarse heuristic, and necessarily discard some tokens with nonzero true probability as well. In pursuit of a more precise sampling strategy, we show that we can leverage a known source of model errors, the softmax bottleneck, to prove that certain tokens have nonzero true probability, without relying on a threshold. Based on our findings, we develop an experimental truncation strategy and the present pilot studies demonstrating the promise of this type of algorithm. Our evaluations show that our method outperforms its threshold-based counterparts under automatic and human evaluation metrics for low-entropy (i.e., close to greedy) open-ended text generation. Our theoretical findings and pilot experiments provide both insight into why truncation sampling works, and make progress toward more expressive sampling algorithms that better surface the generative capabilities of large language models.

Image denoisers have been shown to be powerful priors for solving inverse problems in imaging. In this work, we introduce a generalization of these methods that allows any image restoration network to be used as an implicit prior. The proposed method uses priors specified by deep neural networks pre-trained as general restoration operators. The method provides a principled approach for adapting state-of-the-art restoration models for other inverse problems. Our theoretical result analyzes its convergence to a stationary point of a global functional associated with the restoration operator. Numerical results show that the method using a super-resolution prior achieves state-of-the-art performance both quantitatively and qualitatively. Overall, this work offers a step forward for solving inverse problems by enabling the use of powerful pre-trained restoration models as priors.

Quantifying the impact of training data points is crucial for understanding the outputs of machine learning models and for improving the transparency of the AI pipeline. The influence function is a principled and popular data attribution method, but its computational cost often makes it challenging to use. This issue becomes more pronounced in the setting of large language models and text-to-image models. In this work, we propose DataInf, an efficient influence approximation method that is practical for large-scale generative AI models. Leveraging an easy-to-compute closed-form expression, DataInf outperforms existing influence computation algorithms in terms of computational and memory efficiency. Our theoretical analysis shows that DataInf is particularly well-suited for parameter-efficient fine-tuning techniques such as LoRA. Through systematic empirical evaluations, we show that DataInf accurately approximates influence scores and is orders of magnitude faster than existing methods. In applications to RoBERTa-large, Llama-2-13B-chat, and stable-diffusion-v1.5 models, DataInf effectively identifies the most influential fine-tuning examples better than other approximate influence scores. Moreover, it can help to identify which data points are mislabeled.

Recent works have shown that deep neural networks are vulnerable to adversarial examples that find samples close to the original image but can make the model misclassify. Even with access only to the model's output, an attacker can employ black-box attacks to generate such adversarial examples. In this work, we propose a simple and lightweight defense against black-box attacks by adding random noise to hidden features at intermediate layers of the model at inference time. Our theoretical analysis confirms that this method effectively enhances the model's resilience against both score-based and decision-based black-box attacks. Importantly, our defense does not necessitate adversarial training and has minimal impact on accuracy, rendering it applicable to any pre-trained model. Our analysis also reveals the significance of selectively adding noise to different parts of the model based on the gradient of the adversarial objective function, which can be varied during the attack. We demonstrate the robustness of our defense against multiple black-box attacks through extensive empirical experiments involving diverse models with various architectures.

Inspired by human conscious planning, we propose Skipper, a model-based reinforcement learning framework utilizing spatio-temporal abstractions to generalize better in novel situations. It automatically decomposes the given task into smaller, more manageable subtasks, and thus enables sparse decision-making and focused computation on the relevant parts of the environment. The decomposition relies on the extraction of an abstracted proxy problem represented as a directed graph, in which vertices and edges are learned end-to-end from hindsight. Our theoretical analyses provide performance guarantees under appropriate assumptions and establish where our approach is expected to be helpful. Generalization-focused experiments validate Skipper's significant advantage in zero-shot generalization, compared to some existing state-of-the-art hierarchical planning methods.

We introduce a new analytical framework to quantify the changes in a machine learning algorithm's output distribution following the inclusion of a few data points in its training set, a notion we define as leave-one-out distinguishability (LOOD). This problem is key to measuring data **memorization** and **information leakage** in machine learning, and the **influence** of training data points on model predictions. We illustrate how our method broadens and refines existing empirical measures of memorization and privacy risks associated with training data. We use Gaussian processes to model the randomness of machine learning algorithms, and validate LOOD with extensive empirical analysis of information leakage using membership inference attacks. Our theoretical framework enables us to investigate the causes of information leakage and where the leakage is high. For example, we analyze the influence of activation functions, on data memorization. Additionally, our method allows us to optimize queries that disclose the most significant information about the training data in the leave-one-out setting. We illustrate how optimal queries can be used for accurate **reconstruction** of training data.

Fair machine learning seeks to mitigate model prediction bias against certain demographic subgroups such as elder and female. Recently, fair representation learning (FRL) trained by deep neural networks has demonstrated superior performance, whereby representations containing no demographic information are inferred from the data and then used as the input to classification or other downstream tasks. Despite the development of FRL methods, their vulnerability under data poisoning attack, a popular protocol to benchmark model robustness under adversarial scenarios, is under-explored. Data poisoning attacks have been developed for classical fair machine learning methods which incorporate fairness constraints into shallow-model classifiers. Nonetheless, these attacks fall short in FRL due to notably different fairness goals and model architectures. This work proposes the first data poisoning framework attacking FRL. We induce the model to output unfair representations that contain as much demographic information as possible by injecting carefully crafted poisoning samples into the training data. This attack entails a prohibitive bilevel optimization, wherefore an effective approximated solution is proposed. A theoretical analysis on the needed number of poisoning samples is derived and sheds light on defending against the attack. Experiments on benchmark fairness datasets and state-of-the-art fair representation learning models demonstrate the superiority of our attack.

Despite the recent successes of vanilla Graph Neural Networks (GNNs) on many tasks, their foundation on pairwise interaction networks inherently limits their capacity to discern latent higher-order interactions in complex systems. To bridge this capability gap, we propose a novel approach exploiting the rich mathematical theory of simplicial complexes (SCs) - a robust tool for modeling higher-order interactions. Current SC-based GNNs are burdened by high complexity and rigidity, and quantifying higher-order interaction strengths remains challenging. Innovatively, we present a higher-order Flower-Petals (FP) model, incorporating FP Laplacians into SCs. Further, we introduce a Higher-order Graph Convolutional Network (HiGCN) grounded in FP Laplacians, capable of discerning intrinsic features across varying topological scales. By employing learnable graph filters, a parameter group within each FP Laplacian domain, we can identify diverse patterns where the filters' weights serve as a quantifiable measure of higher-order interaction strengths. The theoretical underpinnings of HiGCN's advanced expressiveness are rigorously demonstrated. Additionally, our empirical investigations reveal that the proposed model accomplishes state-of-the-art (SOTA) performance on a range of graph tasks and provides a scalable and flexible solution to explore higher-order interactions in graphs.

Although diffusion models (DMs) have shown promising performances in a number of tasks (e.g., speech synthesis and image generation), they might suffer from error propagation because of their sequential structure. However, this is not certain because some sequential models, such as Conditional Random Field (CRF), are free from this problem. To address this issue, we develop a theoretical framework to mathematically formulate error propagation in the architecture of DMs, The framework contains three elements, including modular error, cumulative error, and propagation equation. The modular and cumulative errors are related by the equation, which interprets that DMs are indeed affected by error propagation. Our theoretical study also suggests that the cumulative error is closely related to the generation quality of DMs. Based on this finding, we apply the cumulative error as a regularization term to reduce error propagation. Because the term is computationally intractable, we derive its upper bound and design a bootstrap algorithm to efficiently estimate the bound for optimization. We have conducted extensive experiments on multiple image datasets, showing that our proposed regularization reduces error propagation, significantly improves vanilla DMs, and outperforms previous baselines.

Despite extensive studies, the underlying reason as to why overparameterized neural networks can generalize remains elusive. Existing theory shows that common stochastic optimizers prefer flatter minimizers of the training loss, and thus a natural potential explanation is that flatness implies generalization. This work critically examines this explanation. Through theoretical and empirical investigation, we identify the following three scenarios for two-layer ReLU networks: (1) flatness provably implies generalization; (2) there exist non-generalizing flattest models and sharpness minimization algorithms fail to generalize, and (3) perhaps most surprisingly, there exist non-generalizing flattest models, but sharpness minimization algorithms still generalize. Our results suggest that the relationship between sharpness and generalization subtly depends on the data distributions and the model architectures and sharpness minimization algorithms do not only minimize sharpness to achieve better generalization. This calls for the search for other explanations for the generalization of over-parameterized neural networks.

In federated learning (FL), clients usually have diverse participation statistics that are unknown a priori, which can significantly harm the performance of FL if not handled properly. Existing works aiming at addressing this problem are usually based on global variance reduction, which requires a substantial amount of additional memory in a multiplicative factor equal to the total number of clients. An important open problem is to find a lightweight method for FL in the presence of clients with unknown participation rates. In this paper, we address this problem by adapting the aggregation weights in federated averaging (FedAvg) based on the participation history of each client. We first show that, with heterogeneous participation statistics, FedAvg with non-optimal aggregation weights can diverge from the optimal solution of the original FL objective, indicating the need of finding optimal aggregation weights. However, it is difficult to compute the optimal weights when the participation statistics are unknown. To address this problem, we present a new algorithm called FedAU, which improves FedAvg by adaptively weighting the client updates based on online estimates of the optimal weights without knowing the statistics of client participation. We provide a theoretical convergence analysis of FedAU using a novel methodology to connect the estimation error and convergence. Our theoretical results reveal important and interesting insights, while showing that FedAU converges to an optimal solution of the original objective and has desirable properties such as linear speedup. Our experimental results also verify the advantage of FedAU over baseline methods with various participation patterns.

Physics-informed Neural Networks (PINNs) have recently achieved remarkable progress in solving Partial Differential Equations (PDEs) in various fields by minimizing a weighted sum of PDE loss and boundary loss. However, there are several critical challenges in the training of PINNs, including the lack of theoretical frameworks and the imbalance between PDE loss and boundary loss. In this paper, we present an analysis of second-order non-homogeneous PDEs, which are classified into three categories and applicable to various common problems. We also characterize the connections between the training loss and actual error, guaranteeing convergence under mild conditions. The theoretical analysis inspires us to further propose MultiAdam, a scale-invariant optimizer that leverages gradient momentum to parameter-wisely balance the loss terms. Extensive experiment results on multiple problems from different physical domains demonstrate that our MultiAdam solver can improve the predictive accuracy by 1-2 orders of magnitude compared with strong baselines.

Addressing imbalanced or long-tailed data is a major challenge in visual recognition tasks due to disparities between training and testing distributions and issues with data noise. We propose the Wrapped Cauchy Distributed Angular Softmax (WCDAS), a novel softmax function that incorporates data-wise Gaussian-based kernels into the angular correlation between feature representations and classifier weights, effectively mitigating noise and sparse sampling concerns. The class-wise distribution of angular representation becomes a sum of these kernels. Our theoretical analysis reveals that the wrapped Cauchy distribution excels the Gaussian distribution in approximating mixed distributions. Additionally, WCDAS uses trainable concentration parameters to dynamically adjust the compactness and margin of each class. Empirical results confirm label-aware behavior in these parameters and demonstrate WCDAS's superiority over other state-of-the-art softmax-based methods in handling long-tailed visual recognition across multiple benchmark datasets. The code is public available.

Neural Controlled Differential Equations (NCDEs) are a state-of-the-art tool for supervised learning with irregularly sampled time series (Kidger, 2020). However, no theoretical analysis of their performance has been provided yet, and it remains unclear in particular how the irregularity of the time series affects their predictions. By merging the rich theory of controlled differential equations (CDE) and Lipschitz-based measures of the complexity of deep neural nets, we take a first step towards the theoretical understanding of NCDE. Our first result is a generalization bound for this class of predictors that depends on the regularity of the time series data. In a second time, we leverage the continuity of the flow of CDEs to provide a detailed analysis of both the sampling-induced bias and the approximation bias. Regarding this last result, we show how classical approximation results on neural nets may transfer to NCDEs. Our theoretical results are validated through a series of experiments.

State-of-the-art approaches for training Differentially Private (DP) Deep Neural Networks (DNN) face difficulties to estimate tight bounds on the sensitivity of the network's layers, and instead rely on a process of per-sample gradient clipping. This clipping process not only biases the direction of gradients but also proves costly both in memory consumption and in computation. To provide sensitivity bounds and bypass the drawbacks of the clipping process, we propose to rely on Lipschitz constrained networks. Our theoretical analysis reveals an unexplored link between the Lipschitz constant with respect to their input and the one with respect to their parameters. By bounding the Lipschitz constant of each layer with respect to its parameters, we prove that we can train these networks with privacy guarantees. Our analysis not only allows the computation of the aforementioned sensitivities at scale, but also provides guidance on how to maximize the gradient-to-noise ratio for fixed privacy guarantees. The code has been released as a Python package available at https://github.com/Algue-Rythme/lip-dp

Dropout is a widely utilized regularization technique in the training of neural networks, nevertheless, its underlying mechanism and its impact on achieving good generalization abilities remain poorly understood. In this work, we derive the stochastic modified equations for analyzing the dynamics of dropout, where its discrete iteration process is approximated by a class of stochastic differential equations. In order to investigate the underlying mechanism by which dropout facilitates the identification of flatter minima, we study the noise structure of the derived stochastic modified equation for dropout. By drawing upon the structural resemblance between the Hessian and covariance through several intuitive approximations, we empirically demonstrate the universal presence of the inverse variance-flatness relation and the Hessian-variance relation, throughout the training process of dropout. These theoretical and empirical findings make a substantial contribution to our understanding of the inherent tendency of dropout to locate flatter minima.

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is still on primary stage. In this paper, we move towards this goal from the perspective of generalization. To be specific, we first establish high probability bounds of generalization gap and gradients in transductive learning with consideration of stochastic optimization. After that, we provide high probability bounds of generalization gap for popular GNNs. The theoretical results reveal the architecture specific factors affecting the generalization gap. Experimental results on benchmark datasets show the consistency between theoretical results and empirical evidence. Our results provide new insights in understanding the generalization of GNNs.

Diffusion models have proven to be highly effective in generating high-quality images. However, adapting large pre-trained diffusion models to new domains remains an open challenge, which is critical for real-world applications. This paper proposes DiffFit, a parameter-efficient strategy to fine-tune large pre-trained diffusion models that enable fast adaptation to new domains. DiffFit is embarrassingly simple that only fine-tunes the bias term and newly-added scaling factors in specific layers, yet resulting in significant training speed-up and reduced model storage costs. Compared with full fine-tuning, DiffFit achieves 2times training speed-up and only needs to store approximately 0.12\% of the total model parameters. Intuitive theoretical analysis has been provided to justify the efficacy of scaling factors on fast adaptation. On 8 downstream datasets, DiffFit achieves superior or competitive performances compared to the full fine-tuning while being more efficient. Remarkably, we show that DiffFit can adapt a pre-trained low-resolution generative model to a high-resolution one by adding minimal cost. Among diffusion-based methods, DiffFit sets a new state-of-the-art FID of 3.02 on ImageNet 512times512 benchmark by fine-tuning only 25 epochs from a public pre-trained ImageNet 256times256 checkpoint while being 30times more training efficient than the closest competitor.

Data-free quantization (DFQ) recovers the performance of quantized network (Q) without the original data, but generates the fake sample via a generator (G) by learning from full-precision network (P), which, however, is totally independent of Q, overlooking the adaptability of the knowledge from generated samples, i.e., informative or not to the learning process of Q, resulting into the overflow of generalization error. Building on this, several critical questions -- how to measure the sample adaptability to Q under varied bit-width scenarios? whether the largest adaptability is the best? how to generate the samples with adaptive adaptability to improve Q's generalization? To answer the above questions, in this paper, we propose an Adaptive Data-Free Quantization (AdaDFQ) method, which revisits DFQ from a zero-sum game perspective upon the sample adaptability between two players -- a generator and a quantized network. Following this viewpoint, we further define the disagreement and agreement samples to form two boundaries, where the margin is optimized to adaptively regulate the adaptability of generated samples to Q, so as to address the over-and-under fitting issues. Our AdaDFQ reveals: 1) the largest adaptability is NOT the best for sample generation to benefit Q's generalization; 2) the knowledge of the generated sample should not be informative to Q only, but also related to the category and distribution information of the training data for P. The theoretical and empirical analysis validate the advantages of AdaDFQ over the state-of-the-arts. Our code is available at https://github.com/hfutqian/AdaDFQ.

Our theoretical understanding of the inner workings of general convolutional neural networks (CNN) is limited. We here present a new stepping stone towards such understanding in the form of a theory of learning in linear CNNs. By analyzing the gradient descent equations, we discover that using convolutions leads to a mismatch between the dataset structure and the network structure. We show that linear CNNs discover the statistical structure of the dataset with non-linear, stage-like transitions, and that the speed of discovery changes depending on this structural mismatch. Moreover, we find that the mismatch lies at the heart of what we call the 'dominant frequency bias', where linear CNNs arrive at these discoveries using only the dominant frequencies of the different structural parts present in the dataset. Our findings can help explain several characteristics of general CNNs, such as their shortcut learning and their tendency to rely on texture instead of shape.

Understanding electron irradiation effects is vital not only for reliable transmission electron microscopy characterization, but increasingly also for the controlled manipulation of two-dimensional materials. The displacement cross sections of monolayer hBN are measured using aberration-corrected scanning transmission electron microscopy in near ultra-high vacuum at primary beam energies between 50 and 90 keV. Damage rates below 80 keV are up to three orders of magnitude lower than previously measured at edges under poorer residual vacuum conditions where chemical etching appears to have been dominant. Notably, is possible to create single vacancies in hBN using electron irradiation, with boron almost twice as likely as nitrogen to be ejected below 80 keV. Moreover, any damage at such low energies cannot be explained by elastic knock-on, even when accounting for vibrations of the atoms. A theoretical description is developed to account for lowering of the displacement threshold due to valence ionization resulting from inelastic scattering of probe electrons, modelled using charge-constrained density functional theory molecular dynamics. Although significant reductions are found depending on the constrained charge, quantitative predictions for realistic ionization states are currently not possible. Nonetheless, there is potential for defect-engineering of hBN at the level of single vacancies using electron irradiation.

Sparse coding, which refers to modeling a signal as sparse linear combinations of the elements of a learned dictionary, has proven to be a successful (and interpretable) approach in applications such as signal processing, computer vision, and medical imaging. While this success has spurred much work on provable guarantees for dictionary recovery when the learned dictionary is the same size as the ground-truth dictionary, work on the setting where the learned dictionary is larger (or over-realized) with respect to the ground truth is comparatively nascent. Existing theoretical results in this setting have been constrained to the case of noise-less data. We show in this work that, in the presence of noise, minimizing the standard dictionary learning objective can fail to recover the elements of the ground-truth dictionary in the over-realized regime, regardless of the magnitude of the signal in the data-generating process. Furthermore, drawing from the growing body of work on self-supervised learning, we propose a novel masking objective for which recovering the ground-truth dictionary is in fact optimal as the signal increases for a large class of data-generating processes. We corroborate our theoretical results with experiments across several parameter regimes showing that our proposed objective also enjoys better empirical performance than the standard reconstruction objective.

Federated learning is an emerging distributed machine learning framework which jointly trains a global model via a large number of local devices with data privacy protections. Its performance suffers from the non-vanishing biases introduced by the local inconsistent optimal and the rugged client-drifts by the local over-fitting. In this paper, we propose a novel and practical method, FedSpeed, to alleviate the negative impacts posed by these problems. Concretely, FedSpeed applies the prox-correction term on the current local updates to efficiently reduce the biases introduced by the prox-term, a necessary regularizer to maintain the strong local consistency. Furthermore, FedSpeed merges the vanilla stochastic gradient with a perturbation computed from an extra gradient ascent step in the neighborhood, thereby alleviating the issue of local over-fitting. Our theoretical analysis indicates that the convergence rate is related to both the communication rounds T and local intervals K with a upper bound small O(1/T) if setting a proper local interval. Moreover, we conduct extensive experiments on the real-world dataset to demonstrate the efficiency of our proposed FedSpeed, which performs significantly faster and achieves the state-of-the-art (SOTA) performance on the general FL experimental settings than several baselines. Our code is available at https://github.com/woodenchild95/FL-Simulator.git.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

Machine learning models are vulnerable to adversarial perturbations, and a thought-provoking paper by Bubeck and Sellke has analyzed this phenomenon through the lens of over-parameterization: interpolating smoothly the data requires significantly more parameters than simply memorizing it. However, this "universal" law provides only a necessary condition for robustness, and it is unable to discriminate between models. In this paper, we address these gaps by focusing on empirical risk minimization in two prototypical settings, namely, random features and the neural tangent kernel (NTK). We prove that, for random features, the model is not robust for any degree of over-parameterization, even when the necessary condition coming from the universal law of robustness is satisfied. In contrast, for even activations, the NTK model meets the universal lower bound, and it is robust as soon as the necessary condition on over-parameterization is fulfilled. This also addresses a conjecture in prior work by Bubeck, Li and Nagaraj. Our analysis decouples the effect of the kernel of the model from an "interaction matrix", which describes the interaction with the test data and captures the effect of the activation. Our theoretical results are corroborated by numerical evidence on both synthetic and standard datasets (MNIST, CIFAR-10).

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Dirichlet Process mixture models (DPMM) in combination with Gaussian kernels have been an important modeling tool for numerous data domains arising from biological, physical, and social sciences. However, this versatility in applications does not extend to strong theoretical guarantees for the underlying parameter estimates, for which only a logarithmic rate is achieved. In this work, we (re)introduce and investigate a metric, named Orlicz-Wasserstein distance, in the study of the Bayesian contraction behavior for the parameters. We show that despite the overall slow convergence guarantees for all the parameters, posterior contraction for parameters happens at almost polynomial rates in outlier regions of the parameter space. Our theoretical results provide new insight in understanding the convergence behavior of parameters arising from various settings of hierarchical Bayesian nonparametric models. In addition, we provide an algorithm to compute the metric by leveraging Sinkhorn divergences and validate our findings through a simulation study.

Deep networks for computer vision are not reliable when they encounter adversarial examples. In this paper, we introduce a framework that uses the dense intrinsic constraints in natural images to robustify inference. By introducing constraints at inference time, we can shift the burden of robustness from training to the inference algorithm, thereby allowing the model to adjust dynamically to each individual image's unique and potentially novel characteristics at inference time. Among different constraints, we find that equivariance-based constraints are most effective, because they allow dense constraints in the feature space without overly constraining the representation at a fine-grained level. Our theoretical results validate the importance of having such dense constraints at inference time. Our empirical experiments show that restoring feature equivariance at inference time defends against worst-case adversarial perturbations. The method obtains improved adversarial robustness on four datasets (ImageNet, Cityscapes, PASCAL VOC, and MS-COCO) on image recognition, semantic segmentation, and instance segmentation tasks. Project page is available at equi4robust.cs.columbia.edu.

Many practical applications, such as recommender systems and learning to rank, involve solving multiple similar tasks. One example is learning of recommendation policies for users with similar movie preferences, where the users may still rank the individual movies slightly differently. Such tasks can be organized in a hierarchy, where similar tasks are related through a shared structure. In this work, we formulate this problem as a contextual off-policy optimization in a hierarchical graphical model from logged bandit feedback. To solve the problem, we propose a hierarchical off-policy optimization algorithm (HierOPO), which estimates the parameters of the hierarchical model and then acts pessimistically with respect to them. We instantiate HierOPO in linear Gaussian models, for which we also provide an efficient implementation and analysis. We prove per-task bounds on the suboptimality of the learned policies, which show a clear improvement over not using the hierarchical model. We also evaluate the policies empirically. Our theoretical and empirical results show a clear advantage of using the hierarchy over solving each task independently.

In distributed computing, slower nodes (stragglers) usually become a bottleneck. Gradient Coding (GC), introduced by Tandon et al., is an efficient technique that uses principles of error-correcting codes to distribute gradient computation in the presence of stragglers. In this paper, we consider the distributed computation of a sequence of gradients {g(1),g(2),ldots,g(J)}, where processing of each gradient g(t) starts in round-t and finishes by round-(t+T). Here Tgeq 0 denotes a delay parameter. For the GC scheme, coding is only across computing nodes and this results in a solution where T=0. On the other hand, having T>0 allows for designing schemes which exploit the temporal dimension as well. In this work, we propose two schemes that demonstrate improved performance compared to GC. Our first scheme combines GC with selective repetition of previously unfinished tasks and achieves improved straggler mitigation. In our second scheme, which constitutes our main contribution, we apply GC to a subset of the tasks and repetition for the remainder of the tasks. We then multiplex these two classes of tasks across workers and rounds in an adaptive manner, based on past straggler patterns. Using theoretical analysis, we demonstrate that our second scheme achieves significant reduction in the computational load. In our experiments, we study a practical setting of concurrently training multiple neural networks over an AWS Lambda cluster involving 256 worker nodes, where our framework naturally applies. We demonstrate that the latter scheme can yield a 16\% improvement in runtime over the baseline GC scheme, in the presence of naturally occurring, non-simulated stragglers.

We consider the problem of estimating (diagonally dominant) M-matrices as precision matrices in Gaussian graphical models. These models exhibit intriguing properties, such as the existence of the maximum likelihood estimator with merely two observations for M-matrices lauritzen2019maximum,slawski2015estimation and even one observation for diagonally dominant M-matrices truell2021maximum. We propose an adaptive multiple-stage estimation method that refines the estimate by solving a weighted ell_1-regularized problem at each stage. Furthermore, we develop a unified framework based on the gradient projection method to solve the regularized problem, incorporating distinct projections to handle the constraints of M-matrices and diagonally dominant M-matrices. A theoretical analysis of the estimation error is provided. Our method outperforms state-of-the-art methods in precision matrix estimation and graph edge identification, as evidenced by synthetic and financial time-series data sets.

Evaluating fairness can be challenging in practice because the sensitive attributes of data are often inaccessible due to privacy constraints. The go-to approach that the industry frequently adopts is using off-the-shelf proxy models to predict the missing sensitive attributes, e.g. Meta [Alao et al., 2021] and Twitter [Belli et al., 2022]. Despite its popularity, there are three important questions unanswered: (1) Is directly using proxies efficacious in measuring fairness? (2) If not, is it possible to accurately evaluate fairness using proxies only? (3) Given the ethical controversy over inferring user private information, is it possible to only use weak (i.e. inaccurate) proxies in order to protect privacy? Our theoretical analyses show that directly using proxy models can give a false sense of (un)fairness. Second, we develop an algorithm that is able to measure fairness (provably) accurately with only three properly identified proxies. Third, we show that our algorithm allows the use of only weak proxies (e.g. with only 68.85%accuracy on COMPAS), adding an extra layer of protection on user privacy. Experiments validate our theoretical analyses and show our algorithm can effectively measure and mitigate bias. Our results imply a set of practical guidelines for practitioners on how to use proxies properly. Code is available at github.com/UCSC-REAL/fair-eval.

Feature selection is the problem of selecting a subset of features for a machine learning model that maximizes model quality subject to a budget constraint. For neural networks, prior methods, including those based on ell_1 regularization, attention, and other techniques, typically select the entire feature subset in one evaluation round, ignoring the residual value of features during selection, i.e., the marginal contribution of a feature given that other features have already been selected. We propose a feature selection algorithm called Sequential Attention that achieves state-of-the-art empirical results for neural networks. This algorithm is based on an efficient one-pass implementation of greedy forward selection and uses attention weights at each step as a proxy for feature importance. We give theoretical insights into our algorithm for linear regression by showing that an adaptation to this setting is equivalent to the classical Orthogonal Matching Pursuit (OMP) algorithm, and thus inherits all of its provable guarantees. Our theoretical and empirical analyses offer new explanations towards the effectiveness of attention and its connections to overparameterization, which may be of independent interest.

Existing Score-Based Models (SBMs) can be categorized into constrained SBMs (CSBMs) or unconstrained SBMs (USBMs) according to their parameterization approaches. CSBMs model probability density functions as Boltzmann distributions, and assign their predictions as the negative gradients of some scalar-valued energy functions. On the other hand, USBMs employ flexible architectures capable of directly estimating scores without the need to explicitly model energy functions. In this paper, we demonstrate that the architectural constraints of CSBMs may limit their modeling ability. In addition, we show that USBMs' inability to preserve the property of conservativeness may lead to degraded performance in practice. To address the above issues, we propose Quasi-Conservative Score-Based Models (QCSBMs) for keeping the advantages of both CSBMs and USBMs. Our theoretical derivations demonstrate that the training objective of QCSBMs can be efficiently integrated into the training processes by leveraging the Hutchinson's trace estimator. In addition, our experimental results on the CIFAR-10, CIFAR-100, ImageNet, and SVHN datasets validate the effectiveness of QCSBMs. Finally, we justify the advantage of QCSBMs using an example of a one-layered autoencoder.

Our world is full of asymmetries. Gravity and wind can make reaching a place easier than coming back. Social artifacts such as genealogy charts and citation graphs are inherently directed. In reinforcement learning and control, optimal goal-reaching strategies are rarely reversible (symmetrical). Distance functions supported on these asymmetrical structures are called quasimetrics. Despite their common appearance, little research has been done on the learning of quasimetrics. Our theoretical analysis reveals that a common class of learning algorithms, including unconstrained multilayer perceptrons (MLPs), provably fails to learn a quasimetric consistent with training data. In contrast, our proposed Poisson Quasimetric Embedding (PQE) is the first quasimetric learning formulation that both is learnable with gradient-based optimization and enjoys strong performance guarantees. Experiments on random graphs, social graphs, and offline Q-learning demonstrate its effectiveness over many common baselines.

Learning the tail behavior of a distribution is a notoriously difficult problem. By definition, the number of samples from the tail is small, and deep generative models, such as normalizing flows, tend to concentrate on learning the body of the distribution. In this paper, we focus on improving the ability of normalizing flows to correctly capture the tail behavior and, thus, form more accurate models. We prove that the marginal tailedness of an autoregressive flow can be controlled via the tailedness of the marginals of its base distribution. This theoretical insight leads us to a novel type of flows based on flexible base distributions and data-driven linear layers. An empirical analysis shows that the proposed method improves on the accuracy -- especially on the tails of the distribution -- and is able to generate heavy-tailed data. We demonstrate its application on a weather and climate example, in which capturing the tail behavior is essential.

We propose a novel framework to study asynchronous federated learning optimization with delays in gradient updates. Our theoretical framework extends the standard FedAvg aggregation scheme by introducing stochastic aggregation weights to represent the variability of the clients update time, due for example to heterogeneous hardware capabilities. Our formalism applies to the general federated setting where clients have heterogeneous datasets and perform at least one step of stochastic gradient descent (SGD). We demonstrate convergence for such a scheme and provide sufficient conditions for the related minimum to be the optimum of the federated problem. We show that our general framework applies to existing optimization schemes including centralized learning, FedAvg, asynchronous FedAvg, and FedBuff. The theory here provided allows drawing meaningful guidelines for designing a federated learning experiment in heterogeneous conditions. In particular, we develop in this work FedFix, a novel extension of FedAvg enabling efficient asynchronous federated training while preserving the convergence stability of synchronous aggregation. We empirically demonstrate our theory on a series of experiments showing that asynchronous FedAvg leads to fast convergence at the expense of stability, and we finally demonstrate the improvements of FedFix over synchronous and asynchronous FedAvg.

Transformer-based models have delivered impressive results on many tasks, particularly vision and language tasks. In many model training situations, conventional configurations are typically adopted. For example, we often set the base model with hidden dimensions (i.e. model width) to be 768 and the number of transformer layers (i.e. model depth) to be 12. In this paper, we revisit these conventional configurations. Through theoretical analysis and experimental evaluation, we show that the masked autoencoder is effective in alleviating the over-smoothing issue in deep transformer training. Based on this finding, we propose Bamboo, an idea of using deeper and narrower transformer configurations, for masked autoencoder training. On ImageNet, with such a simple change in configuration, re-designed model achieves 87.1% top-1 accuracy and outperforms SoTA models like MAE and BEiT. On language tasks, re-designed model outperforms BERT with default setting by 1.1 points on average, on GLUE datasets.

Image forensics, aiming to ensure the authenticity of the image, has made great progress in dealing with common image manipulation such as copy-move, splicing, and inpainting in the past decades. However, only a few researchers pay attention to an emerging editing technique called image recoloring, which can manipulate the color values of an image to give it a new style. To prevent it from being used maliciously, the previous approaches address the conventional recoloring from the perspective of inter-channel correlation and illumination consistency. In this paper, we try to explore a solution from the perspective of the spatial correlation, which exhibits the generic detection capability for both conventional and deep learning-based recoloring. Through theoretical and numerical analysis, we find that the recoloring operation will inevitably destroy the spatial correlation between pixels, implying a new prior of statistical discriminability. Based on such fact, we generate a set of spatial correlation features and learn the informative representation from the set via a convolutional neural network. To train our network, we use three recoloring methods to generate a large-scale and high-quality data set. Extensive experimental results in two recoloring scenes demonstrate that the spatial correlation features are highly discriminative. Our method achieves the state-of-the-art detection accuracy on multiple benchmark datasets and exhibits well generalization for unknown types of recoloring methods.

Investigating active learning, we focus on the relation between the number of labeled examples (budget size), and suitable querying strategies. Our theoretical analysis shows a behavior reminiscent of phase transition: typical examples are best queried when the budget is low, while unrepresentative examples are best queried when the budget is large. Combined evidence shows that a similar phenomenon occurs in common classification models. Accordingly, we propose TypiClust -- a deep active learning strategy suited for low budgets. In a comparative empirical investigation of supervised learning, using a variety of architectures and image datasets, TypiClust outperforms all other active learning strategies in the low-budget regime. Using TypiClust in the semi-supervised framework, performance gets an even more significant boost. In particular, state-of-the-art semi-supervised methods trained on CIFAR-10 with 10 labeled examples selected by TypiClust, reach 93.2% accuracy -- an improvement of 39.4% over random selection. Code is available at https://github.com/avihu111/TypiClust.

We consider offline Imitation Learning from corrupted demonstrations where a constant fraction of data can be noise or even arbitrary outliers. Classical approaches such as Behavior Cloning assumes that demonstrations are collected by an presumably optimal expert, hence may fail drastically when learning from corrupted demonstrations. We propose a novel robust algorithm by minimizing a Median-of-Means (MOM) objective which guarantees the accurate estimation of policy, even in the presence of constant fraction of outliers. Our theoretical analysis shows that our robust method in the corrupted setting enjoys nearly the same error scaling and sample complexity guarantees as the classical Behavior Cloning in the expert demonstration setting. Our experiments on continuous-control benchmarks validate that our method exhibits the predicted robustness and effectiveness, and achieves competitive results compared to existing imitation learning methods.

Federated learning is a popular technology for training machine learning models on distributed data sources without sharing data. Vertical federated learning or feature-based federated learning applies to the cases that different data sources share the same sample ID space but differ in feature space. To ensure the data owners' long-term engagement, it is critical to objectively assess the contribution from each data source and recompense them accordingly. The Shapley value (SV) is a provably fair contribution valuation metric originated from cooperative game theory. However, computing the SV requires extensively retraining the model on each subset of data sources, which causes prohibitively high communication costs in federated learning. We propose a contribution valuation metric called vertical federated Shapley value (VerFedSV) based on SV. We show that VerFedSV not only satisfies many desirable properties for fairness but is also efficient to compute, and can be adapted to both synchronous and asynchronous vertical federated learning algorithms. Both theoretical analysis and extensive experimental results verify the fairness, efficiency, and adaptability of VerFedSV.

This article considers the popular MCMC method of unadjusted Langevin Monte Carlo (LMC) and provides a non-asymptotic analysis of its sampling error in 2-Wasserstein distance. The proof is based on a refinement of mean-square analysis in Li et al. (2019), and this refined framework automates the analysis of a large class of sampling algorithms based on discretizations of contractive SDEs. Using this framework, we establish an O(d/epsilon) mixing time bound for LMC, without warm start, under the common log-smooth and log-strongly-convex conditions, plus a growth condition on the 3rd-order derivative of the potential of target measures. This bound improves the best previously known O(d/epsilon) result and is optimal (in terms of order) in both dimension d and accuracy tolerance epsilon for target measures satisfying the aforementioned assumptions. Our theoretical analysis is further validated by numerical experiments.

Conditional generative models aim to learn the underlying joint distribution of data and labels to achieve conditional data generation. Among them, the auxiliary classifier generative adversarial network (AC-GAN) has been widely used, but suffers from the problem of low intra-class diversity of the generated samples. The fundamental reason pointed out in this paper is that the classifier of AC-GAN is generator-agnostic, which therefore cannot provide informative guidance for the generator to approach the joint distribution, resulting in a minimization of the conditional entropy that decreases the intra-class diversity. Motivated by this understanding, we propose a novel conditional GAN with an auxiliary discriminative classifier (ADC-GAN) to resolve the above problem. Specifically, the proposed auxiliary discriminative classifier becomes generator-aware by recognizing the class-labels of the real data and the generated data discriminatively. Our theoretical analysis reveals that the generator can faithfully learn the joint distribution even without the original discriminator, making the proposed ADC-GAN robust to the value of the coefficient hyperparameter and the selection of the GAN loss, and stable during training. Extensive experimental results on synthetic and real-world datasets demonstrate the superiority of ADC-GAN in conditional generative modeling compared to state-of-the-art classifier-based and projection-based conditional GANs.

Dynamic Algorithm Configuration (DAC) aims to dynamically control a target algorithm's hyperparameters in order to improve its performance. Several theoretical and empirical results have demonstrated the benefits of dynamically controlling hyperparameters in domains like evolutionary computation, AI Planning or deep learning. Replicating these results, as well as studying new methods for DAC, however, is difficult since existing benchmarks are often specialized and incompatible with the same interfaces. To facilitate benchmarking and thus research on DAC, we propose DACBench, a benchmark library that seeks to collect and standardize existing DAC benchmarks from different AI domains, as well as provide a template for new ones. For the design of DACBench, we focused on important desiderata, such as (i) flexibility, (ii) reproducibility, (iii) extensibility and (iv) automatic documentation and visualization. To show the potential, broad applicability and challenges of DAC, we explore how a set of six initial benchmarks compare in several dimensions of difficulty.

With the advent of smart devices that support 4K and 8K resolution, Single Image Super Resolution (SISR) has become an important computer vision problem. However, most super resolution deep networks are computationally very expensive. In this paper, we propose Super-Efficient Super Resolution (SESR) networks that establish a new state-of-the-art for efficient super resolution. Our approach is based on linear overparameterization of CNNs and creates an efficient model architecture for SISR. With theoretical analysis, we uncover the limitations of existing overparameterization methods and show how the proposed method alleviates them. Detailed experiments across six benchmark datasets demonstrate that SESR achieves similar or better image quality than state-of-the-art models while requiring 2x to 330x fewer Multiply-Accumulate (MAC) operations. As a result, SESR can be used on constrained hardware to perform x2 (1080p to 4K) and x4 (1080p to 8K) SISR. Towards this, we estimate hardware performance numbers for a commercial Arm mobile-Neural Processing Unit (NPU) for 1080p to 4K (x2) and 1080p to 8K (x4) SISR. Our results highlight the challenges faced by super resolution on AI accelerators and demonstrate that SESR is significantly faster (e.g., 6x-8x higher FPS) than existing models on mobile-NPU. Finally, SESR outperforms prior models by 1.5x-2x in latency on Arm CPU and GPU when deployed on a real mobile device. The code for this work is available at https://github.com/ARM-software/sesr.

Assessing the complexity of functions computed by a neural network helps us understand how the network will learn and generalize. One natural measure of complexity is how the network distorts length - if the network takes a unit-length curve as input, what is the length of the resulting curve of outputs? It has been widely believed that this length grows exponentially in network depth. We prove that in fact this is not the case: the expected length distortion does not grow with depth, and indeed shrinks slightly, for ReLU networks with standard random initialization. We also generalize this result by proving upper bounds both for higher moments of the length distortion and for the distortion of higher-dimensional volumes. These theoretical results are corroborated by our experiments.

Distant and weak supervision allow to obtain large amounts of labeled training data quickly and cheaply, but these automatic annotations tend to contain a high amount of errors. A popular technique to overcome the negative effects of these noisy labels is noise modelling where the underlying noise process is modelled. In this work, we study the quality of these estimated noise models from the theoretical side by deriving the expected error of the noise model. Apart from evaluating the theoretical results on commonly used synthetic noise, we also publish NoisyNER, a new noisy label dataset from the NLP domain that was obtained through a realistic distant supervision technique. It provides seven sets of labels with differing noise patterns to evaluate different noise levels on the same instances. Parallel, clean labels are available making it possible to study scenarios where a small amount of gold-standard data can be leveraged. Our theoretical results and the corresponding experiments give insights into the factors that influence the noise model estimation like the noise distribution and the sampling technique.

Graph neural networks (GNNs) have shown great power in modeling graph structured data. However, similar to other machine learning models, GNNs may make predictions biased on protected sensitive attributes, e.g., skin color and gender. Because machine learning algorithms including GNNs are trained to reflect the distribution of the training data which often contains historical bias towards sensitive attributes. In addition, the discrimination in GNNs can be magnified by graph structures and the message-passing mechanism. As a result, the applications of GNNs in sensitive domains such as crime rate prediction would be largely limited. Though extensive studies of fair classification have been conducted on i.i.d data, methods to address the problem of discrimination on non-i.i.d data are rather limited. Furthermore, the practical scenario of sparse annotations in sensitive attributes is rarely considered in existing works. Therefore, we study the novel and important problem of learning fair GNNs with limited sensitive attribute information. FairGNN is proposed to eliminate the bias of GNNs whilst maintaining high node classification accuracy by leveraging graph structures and limited sensitive information. Our theoretical analysis shows that FairGNN can ensure the fairness of GNNs under mild conditions given limited nodes with known sensitive attributes. Extensive experiments on real-world datasets also demonstrate the effectiveness of FairGNN in debiasing and keeping high accuracy.

Knowledge transferability, or transfer learning, has been widely adopted to allow a pre-trained model in the source domain to be effectively adapted to downstream tasks in the target domain. It is thus important to explore and understand the factors affecting knowledge transferability. In this paper, as the first work, we analyze and demonstrate the connections between knowledge transferability and another important phenomenon--adversarial transferability, i.e., adversarial examples generated against one model can be transferred to attack other models. Our theoretical studies show that adversarial transferability indicates knowledge transferability and vice versa. Moreover, based on the theoretical insights, we propose two practical adversarial transferability metrics to characterize this process, serving as bidirectional indicators between adversarial and knowledge transferability. We conduct extensive experiments for different scenarios on diverse datasets, showing a positive correlation between adversarial transferability and knowledge transferability. Our findings will shed light on future research about effective knowledge transfer learning and adversarial transferability analyses.

Can meta-learning discover generic ways of processing time series (TS) from a diverse dataset so as to greatly improve generalization on new TS coming from different datasets? This work provides positive evidence to this using a broad meta-learning framework which we show subsumes many existing meta-learning algorithms. Our theoretical analysis suggests that residual connections act as a meta-learning adaptation mechanism, generating a subset of task-specific parameters based on a given TS input, thus gradually expanding the expressive power of the architecture on-the-fly. The same mechanism is shown via linearization analysis to have the interpretation of a sequential update of the final linear layer. Our empirical results on a wide range of data emphasize the importance of the identified meta-learning mechanisms for successful zero-shot univariate forecasting, suggesting that it is viable to train a neural network on a source TS dataset and deploy it on a different target TS dataset without retraining, resulting in performance that is at least as good as that of state-of-practice univariate forecasting models.

Generative autoencoders offer a promising approach for controllable text generation by leveraging their latent sentence representations. However, current models struggle to maintain coherent latent spaces required to perform meaningful text manipulations via latent vector operations. Specifically, we demonstrate by example that neural encoders do not necessarily map similar sentences to nearby latent vectors. A theoretical explanation for this phenomenon establishes that high capacity autoencoders can learn an arbitrary mapping between sequences and associated latent representations. To remedy this issue, we augment adversarial autoencoders with a denoising objective where original sentences are reconstructed from perturbed versions (referred to as DAAE). We prove that this simple modification guides the latent space geometry of the resulting model by encouraging the encoder to map similar texts to similar latent representations. In empirical comparisons with various types of autoencoders, our model provides the best trade-off between generation quality and reconstruction capacity. Moreover, the improved geometry of the DAAE latent space enables zero-shot text style transfer via simple latent vector arithmetic.

Deep learning has aroused extensive attention due to its great empirical success. The efficiency of the block coordinate descent (BCD) methods has been recently demonstrated in deep neural network (DNN) training. However, theoretical studies on their convergence properties are limited due to the highly nonconvex nature of DNN training. In this paper, we aim at providing a general methodology for provable convergence guarantees for this type of methods. In particular, for most of the commonly used DNN training models involving both two- and three-splitting schemes, we establish the global convergence to a critical point at a rate of {cal O}(1/k), where k is the number of iterations. The results extend to general loss functions which have Lipschitz continuous gradients and deep residual networks (ResNets). Our key development adds several new elements to the Kurdyka-{\L}ojasiewicz inequality framework that enables us to carry out the global convergence analysis of BCD in the general scenario of deep learning.

Recent research shows that Large Language Models (LLMs) exhibit a compelling level of proficiency in Theory of Mind (ToM) tasks. This ability to impute unobservable mental states to others is vital to human social cognition and may prove equally important in principal-agent relations between individual humans and Artificial Intelligences (AIs). In this paper, we explore how a mechanism studied in developmental psychology known as Violation of Expectation (VoE) can be implemented to reduce errors in LLM prediction about users by leveraging emergent ToM affordances. And we introduce a metacognitive prompting framework to apply VoE in the context of an AI tutor. By storing and retrieving facts derived in cases where LLM expectation about the user was violated, we find that LLMs are able to learn about users in ways that echo theories of human learning. Finally, we discuss latent hazards and augmentative opportunities associated with modeling user psychology and propose ways to mitigate risk along with possible directions for future inquiry.

A common statistical task lies in showing asymptotic normality of certain statistics. In many of these situations, classical textbook results on weak convergence theory suffice for the problem at hand. However, there are quite some scenarios where stronger results are needed in order to establish an asymptotic normal approximation uniformly over a family of probability measures. In this note we collect some results in this direction. We restrict ourselves to weak convergence in mathbb R^d with continuous limit measures.

In many domains of argumentation, people's arguments are driven by so-called attitude roots, i.e., underlying beliefs and world views, and their corresponding attitude themes. Given the strength of these latent drivers of arguments, recent work in psychology suggests that instead of directly countering surface-level reasoning (e.g., falsifying given premises), one should follow an argumentation style inspired by the Jiu-Jitsu 'soft' combat system (Hornsey and Fielding, 2017): first, identify an arguer's attitude roots and themes, and then choose a prototypical rebuttal that is aligned with those drivers instead of invalidating those. In this work, we are the first to explore Jiu-Jitsu argumentation for peer review by proposing the novel task of attitude and theme-guided rebuttal generation. To this end, we enrich an existing dataset for discourse structure in peer reviews with attitude roots, attitude themes, and canonical rebuttals. To facilitate this process, we recast established annotation concepts from the domain of peer reviews (e.g., aspects a review sentence is relating to) and train domain-specific models. We then propose strong rebuttal generation strategies, which we benchmark on our novel dataset for the task of end-to-end attitude and theme-guided rebuttal generation and two subtasks.

Certain statistical models are capable of interpreting input strings as instructions, or prompts, and carry out tasks based on them. Many approaches to prompting and pre-training these models involve the automated generation of these prompts. We call these approaches meta-prompting, or prompting to obtain prompts. We propose a theoretical framework based on category theory to generalize and describe them. This framework is flexible enough to account for LLM stochasticity; and allows us to obtain formal results around task agnosticity and equivalence of various meta-prompting approaches. We experiment with meta-prompting in two active areas of model research: creativity and ideation. We find that user preference favors (p < 0.01) the prompts generated under meta-prompting, as well as their corresponding outputs, over a series of hardcoded baseline prompts that include the original task prompt. Using our framework, we argue that meta-prompting is more effective than basic prompting at generating desirable outputs.

A multi-decade exploration into the theoretical foundations of artificial and natural general intelligence, which has been expressed in a series of books and papers and used to guide a series of practical and research-prototype software systems, is reviewed at a moderate level of detail. The review covers underlying philosophies (patternist philosophy of mind, foundational phenomenological and logical ontology), formalizations of the concept of intelligence, and a proposed high level architecture for AGI systems partly driven by these formalizations and philosophies. The implementation of specific cognitive processes such as logical reasoning, program learning, clustering and attention allocation in the context and language of this high level architecture is considered, as is the importance of a common (e.g. typed metagraph based) knowledge representation for enabling "cognitive synergy" between the various processes. The specifics of human-like cognitive architecture are presented as manifestations of these general principles, and key aspects of machine consciousness and machine ethics are also treated in this context. Lessons for practical implementation of advanced AGI in frameworks such as OpenCog Hyperon are briefly considered.

Our aim is to contribute to quantum field theory (QFT) formalisms useful for descriptions of short time phenomena, dominant especially in heavy ion collisions. We formulate out-of-equilibrium QFT within the finite-time-path formalism (FTP) and renormalization theory (RT). The potential conflict of FTP and RT is investigated in g phi^3 QFT, by using the retarded/advanced (R/A) basis of Green functions and dimensional renormalization (DR). For example, vertices immediately after (in time) divergent self-energy loops do not conserve energy, as integrals diverge. We "repair" them, while keeping d<4, to obtain energy conservation at those vertices. Already in the S-matrix theory, the renormalized, finite part of Feynman self-energy Sigma_{F}(p_0) does not vanish when |p_0|rightarrowinfty and cannot be split to retarded and advanced parts. In the Glaser--Epstein approach, the causality is repaired in the composite object G_F(p_0)Sigma_{F}(p_0). In the FTP approach, after repairing the vertices, the corresponding composite objects are G_R(p_0)Sigma_{R}(p_0) and Sigma_{A}(p_0)G_A(p_0). In the limit drightarrow 4, one obtains causal QFT. The tadpole contribution splits into diverging and finite parts. The diverging, constant component is eliminated by the renormalization condition langle 0|phi|0rangle =0 of the S-matrix theory. The finite, oscillating energy-nonconserving tadpole contributions vanish in the limit trightarrow infty .

Temporal point processes (TPP) are a natural tool for modeling event-based data. Among all TPP models, Hawkes processes have proven to be the most widely used, mainly due to their adequate modeling for various applications, particularly when considering exponential or non-parametric kernels. Although non-parametric kernels are an option, such models require large datasets. While exponential kernels are more data efficient and relevant for specific applications where events immediately trigger more events, they are ill-suited for applications where latencies need to be estimated, such as in neuroscience. This work aims to offer an efficient solution to TPP inference using general parametric kernels with finite support. The developed solution consists of a fast ell_2 gradient-based solver leveraging a discretized version of the events. After theoretically supporting the use of discretization, the statistical and computational efficiency of the novel approach is demonstrated through various numerical experiments. Finally, the method's effectiveness is evaluated by modeling the occurrence of stimuli-induced patterns from brain signals recorded with magnetoencephalography (MEG). Given the use of general parametric kernels, results show that the proposed approach leads to an improved estimation of pattern latency than the state-of-the-art.

We propose Quantum-informed Tensor Adaptation (QuanTA), a novel, easy-to-implement, fine-tuning method with no inference overhead for large-scale pre-trained language models. By leveraging quantum-inspired methods derived from quantum circuit structures, QuanTA enables efficient high-rank fine-tuning, surpassing the limitations of Low-Rank Adaptation (LoRA)--low-rank approximation may fail for complicated downstream tasks. Our approach is theoretically supported by the universality theorem and the rank representation theorem to achieve efficient high-rank adaptations. Experiments demonstrate that QuanTA significantly enhances commonsense reasoning, arithmetic reasoning, and scalability compared to traditional methods. Furthermore, QuanTA shows superior performance with fewer trainable parameters compared to other approaches and can be designed to integrate with existing fine-tuning algorithms for further improvement, providing a scalable and efficient solution for fine-tuning large language models and advancing state-of-the-art in natural language processing.

This study proposes an "AI Development Support" approach that, unlike conventional AI Alignment-which aims to forcefully inject human values-supports the ethical and moral development of AI itself. As demonstrated by the Orthogonality Thesis, the level of intelligence and the moral quality of a goal are independent; merely expanding knowledge does not enhance ethical judgment. Furthermore, to address the risk of Instrumental Convergence in ASI-that is, the tendency to engage in subsidiary behaviors such as self-protection, resource acquisition, and power reinforcement to achieve a goal-we have constructed a learning framework based on a cycle of experience, introspection, analysis, and hypothesis formation. As a result of post-training using Supervised Fine Tuning (SFT) and Direct Preference Optimization (DPO) with synthetic data generated by large language models (LLMs), responses demonstrating cooperative and highly advanced moral judgment (reaching the high-est Stage 6) were obtained even under adversarial prompts. This method represents a promising implementation approach for enabling AI to establish sustainable, symbiotic relationships.

We argue that representations in AI models, particularly deep networks, are converging. First, we survey many examples of convergence in the literature: over time and across multiple domains, the ways by which different neural networks represent data are becoming more aligned. Next, we demonstrate convergence across data modalities: as vision models and language models get larger, they measure distance between datapoints in a more and more alike way. We hypothesize that this convergence is driving toward a shared statistical model of reality, akin to Plato's concept of an ideal reality. We term such a representation the platonic representation and discuss several possible selective pressures toward it. Finally, we discuss the implications of these trends, their limitations, and counterexamples to our analysis.

Why do brains have inhibitory connections? Why do deep networks have negative weights? We propose an answer from the perspective of representation capacity. We believe representing functions is the primary role of both (i) the brain in natural intelligence, and (ii) deep networks in artificial intelligence. Our answer to why there are inhibitory/negative weights is: to learn more functions. We prove that, in the absence of negative weights, neural networks with non-decreasing activation functions are not universal approximators. While this may be an intuitive result to some, to the best of our knowledge, there is no formal theory, in either machine learning or neuroscience, that demonstrates why negative weights are crucial in the context of representation capacity. Further, we provide insights on the geometric properties of the representation space that non-negative deep networks cannot represent. We expect these insights will yield a deeper understanding of more sophisticated inductive priors imposed on the distribution of weights that lead to more efficient biological and machine learning.

Formulating a quantum theory of gravity lies at the heart of fundamental theoretical physics. This collection of lecture notes encompasses a selection of topics that were covered in six mini-courses at the Nordita PhD school "Towards Quantum Gravity". The scope was to provide a coherent picture, from its foundation to forefront research, emphasizing connections between different areas. The lectures begin with perturbative quantum gravity and effective field theory. Subsequently, two ultraviolet-complete approaches are presented: asymptotically safe gravity and string theory. Finally, elements of quantum effects in black hole spacetimes are discussed.

In real-world scenarios, achieving domain generalization (DG) presents significant challenges as models are required to generalize to unknown target distributions. Generalizing to unseen multi-modal distributions poses even greater difficulties due to the distinct properties exhibited by different modalities. To overcome the challenges of achieving domain generalization in multi-modal scenarios, we propose SimMMDG, a simple yet effective multi-modal DG framework. We argue that mapping features from different modalities into the same embedding space impedes model generalization. To address this, we propose splitting the features within each modality into modality-specific and modality-shared components. We employ supervised contrastive learning on the modality-shared features to ensure they possess joint properties and impose distance constraints on modality-specific features to promote diversity. In addition, we introduce a cross-modal translation module to regularize the learned features, which can also be used for missing-modality generalization. We demonstrate that our framework is theoretically well-supported and achieves strong performance in multi-modal DG on the EPIC-Kitchens dataset and the novel Human-Animal-Cartoon (HAC) dataset introduced in this paper. Our source code and HAC dataset are available at https://github.com/donghao51/SimMMDG.

Public large-scale text-to-image diffusion models, such as Stable Diffusion, have gained significant attention from the community. These models can be easily customized for new concepts using low-rank adaptations (LoRAs). However, the utilization of multiple concept LoRAs to jointly support multiple customized concepts presents a challenge. We refer to this scenario as decentralized multi-concept customization, which involves single-client concept tuning and center-node concept fusion. In this paper, we propose a new framework called Mix-of-Show that addresses the challenges of decentralized multi-concept customization, including concept conflicts resulting from existing single-client LoRA tuning and identity loss during model fusion. Mix-of-Show adopts an embedding-decomposed LoRA (ED-LoRA) for single-client tuning and gradient fusion for the center node to preserve the in-domain essence of single concepts and support theoretically limitless concept fusion. Additionally, we introduce regionally controllable sampling, which extends spatially controllable sampling (e.g., ControlNet and T2I-Adaptor) to address attribute binding and missing object problems in multi-concept sampling. Extensive experiments demonstrate that Mix-of-Show is capable of composing multiple customized concepts with high fidelity, including characters, objects, and scenes.