Daily Papers

State-of-the-art methods for conditional average treatment effect (CATE) estimation make widespread use of representation learning. Here, the idea is to reduce the variance of the low-sample CATE estimation by a (potentially constrained) low-dimensional representation. However, low-dimensional representations can lose information about the observed confounders and thus lead to bias, because of which the validity of representation learning for CATE estimation is typically violated. In this paper, we propose a new, representation-agnostic framework for estimating bounds on the representation-induced confounding bias that comes from dimensionality reduction (or other constraints on the representations) in CATE estimation. First, we establish theoretically under which conditions CATEs are non-identifiable given low-dimensional (constrained) representations. Second, as our remedy, we propose to perform partial identification of CATEs or, equivalently, aim at estimating of lower and upper bounds of the representation-induced confounding bias. We demonstrate the effectiveness of our bounds in a series of experiments. In sum, our framework is of direct relevance in practice where the validity of CATE estimation is of importance.

There has been significant interest in "extreme" compression of large language models (LLMs), i.e., to 1-2 bits per parameter, which allows such models to be executed efficiently on resource-constrained devices. Existing work focused on improved one-shot quantization techniques and weight representations; yet, purely post-training approaches are reaching diminishing returns in terms of the accuracy-vs-bit-width trade-off. State-of-the-art quantization methods such as QuIP# and AQLM include fine-tuning (part of) the compressed parameters over a limited amount of calibration data; however, such fine-tuning techniques over compressed weights often make exclusive use of straight-through estimators (STE), whose performance is not well-understood in this setting. In this work, we question the use of STE for extreme LLM compression, showing that it can be sub-optimal, and perform a systematic study of quantization-aware fine-tuning strategies for LLMs. We propose PV-Tuning - a representation-agnostic framework that generalizes and improves upon existing fine-tuning strategies, and provides convergence guarantees in restricted cases. On the practical side, when used for 1-2 bit vector quantization, PV-Tuning outperforms prior techniques for highly-performant models such as Llama and Mistral. Using PV-Tuning, we achieve the first Pareto-optimal quantization for Llama 2 family models at 2 bits per parameter.

The rapid advances in generative AI models have empowered the creation of highly realistic images with arbitrary content, raising concerns about potential misuse and harm, such as Deepfakes. Current research focuses on training detectors using large datasets of generated images. However, these training-based solutions are often computationally expensive and show limited generalization to unseen generated images. In this paper, we propose a training-free method to distinguish between real and AI-generated images. We first observe that real images are more robust to tiny noise perturbations than AI-generated images in the representation space of vision foundation models. Based on this observation, we propose RIGID, a training-free and model-agnostic method for robust AI-generated image detection. RIGID is a simple yet effective approach that identifies whether an image is AI-generated by comparing the representation similarity between the original and the noise-perturbed counterpart. Our evaluation on a diverse set of AI-generated images and benchmarks shows that RIGID significantly outperforms existing trainingbased and training-free detectors. In particular, the average performance of RIGID exceeds the current best training-free method by more than 25%. Importantly, RIGID exhibits strong generalization across different image generation methods and robustness to image corruptions.

Recommender systems have seen significant advancements with the influence of deep learning and graph neural networks, particularly in capturing complex user-item relationships. However, these graph-based recommenders heavily depend on ID-based data, potentially disregarding valuable textual information associated with users and items, resulting in less informative learned representations. Moreover, the utilization of implicit feedback data introduces potential noise and bias, posing challenges for the effectiveness of user preference learning. While the integration of large language models (LLMs) into traditional ID-based recommenders has gained attention, challenges such as scalability issues, limitations in text-only reliance, and prompt input constraints need to be addressed for effective implementation in practical recommender systems. To address these challenges, we propose a model-agnostic framework RLMRec that aims to enhance existing recommenders with LLM-empowered representation learning. It proposes a recommendation paradigm that integrates representation learning with LLMs to capture intricate semantic aspects of user behaviors and preferences. RLMRec incorporates auxiliary textual signals, develops a user/item profiling paradigm empowered by LLMs, and aligns the semantic space of LLMs with the representation space of collaborative relational signals through a cross-view alignment framework. This work further establish a theoretical foundation demonstrating that incorporating textual signals through mutual information maximization enhances the quality of representations. In our evaluation, we integrate RLMRec with state-of-the-art recommender models, while also analyzing its efficiency and robustness to noise data. Our implementation codes are available at https://github.com/HKUDS/RLMRec.

Image modality is not perfect as it often fails in certain conditions, e.g., night and fast motion. This significantly limits the robustness and versatility of existing multi-modal (i.e., Image+X) semantic segmentation methods when confronting modality absence or failure, as often occurred in real-world applications. Inspired by the open-world learning capability of multi-modal vision-language models (MVLMs), we explore a new direction in learning the modality-agnostic representation via knowledge distillation (KD) from MVLMs. Intuitively, we propose Any2Seg, a novel framework that can achieve robust segmentation from any combination of modalities in any visual conditions. Specifically, we first introduce a novel language-guided semantic correlation distillation (LSCD) module to transfer both inter-modal and intra-modal semantic knowledge in the embedding space from MVLMs, e.g., LanguageBind. This enables us to minimize the modality gap and alleviate semantic ambiguity to combine any modalities in any visual conditions. Then, we introduce a modality-agnostic feature fusion (MFF) module that reweights the multi-modal features based on the inter-modal correlation and selects the fine-grained feature. This way, our Any2Seg finally yields an optimal modality-agnostic representation. Extensive experiments on two benchmarks with four modalities demonstrate that Any2Seg achieves the state-of-the-art under the multi-modal setting (+3.54 mIoU) and excels in the challenging modality-incomplete setting(+19.79 mIoU).

Recent studies have proposed unified user modeling frameworks that leverage user behavior data from various applications. Many of them benefit from utilizing users' behavior sequences as plain texts, representing rich information in any domain or system without losing generality. Hence, a question arises: Can language modeling for user history corpus help improve recommender systems? While its versatile usability has been widely investigated in many domains, its applications to recommender systems still remain underexplored. We show that language modeling applied directly to task-specific user histories achieves excellent results on diverse recommendation tasks. Also, leveraging additional task-agnostic user histories delivers significant performance benefits. We further demonstrate that our approach can provide promising transfer learning capabilities for a broad spectrum of real-world recommender systems, even on unseen domains and services.

This paper addresses complex challenges in histopathological image analysis through three key contributions. Firstly, it introduces a fast patch selection method, FPS, for whole-slide image (WSI) analysis, significantly reducing computational cost while maintaining accuracy. Secondly, it presents PathDino, a lightweight histopathology feature extractor with a minimal configuration of five Transformer blocks and only 9 million parameters, markedly fewer than alternatives. Thirdly, it introduces a rotation-agnostic representation learning paradigm using self-supervised learning, effectively mitigating overfitting. We also show that our compact model outperforms existing state-of-the-art histopathology-specific vision transformers on 12 diverse datasets, including both internal datasets spanning four sites (breast, liver, skin, and colorectal) and seven public datasets (PANDA, CAMELYON16, BRACS, DigestPath, Kather, PanNuke, and WSSS4LUAD). Notably, even with a training dataset of 6 million histopathology patches from The Cancer Genome Atlas (TCGA), our approach demonstrates an average 8.5% improvement in patch-level majority vote performance. These contributions provide a robust framework for enhancing image analysis in digital pathology, rigorously validated through extensive evaluation. Project Page: https://rhazeslab.github.io/PathDino-Page/

With the emergence of data marketplaces, the demand for methods to assess the value of data has increased significantly. While numerous techniques have been proposed for this purpose, none have specifically addressed graphs as the main data modality. Graphs are widely used across various fields, ranging from chemical molecules to social networks. In this study, we break down graphs into two main components: structural and featural, and we focus on evaluating data without relying on specific task-related metrics, making it applicable in practical scenarios where validation requirements may be lacking. We introduce a novel framework called blind message passing, which aligns the seller's and buyer's graphs using a shared node permutation based on graph matching. This allows us to utilize the graph Wasserstein distance to quantify the differences in the structural distribution of graph datasets, called the structural disparities. We then consider featural aspects of buyers' and sellers' graphs for data valuation and capture their statistical similarities and differences, referred to as relevance and diversity, respectively. Our approach ensures that buyers and sellers remain unaware of each other's datasets. Our experiments on real datasets demonstrate the effectiveness of our approach in capturing the relevance, diversity, and structural disparities of seller data for buyers, particularly in graph-based data valuation scenarios.

Autonomous robotic systems capable of learning novel manipulation tasks are poised to transform industries from manufacturing to service automation. However, modern methods (e.g., VIP and R3M) still face significant hurdles, notably the domain gap among robotic embodiments and the sparsity of successful task executions within specific action spaces, resulting in misaligned and ambiguous task representations. We introduce Ag2Manip (Agent-Agnostic representations for Manipulation), a framework aimed at surmounting these challenges through two key innovations: a novel agent-agnostic visual representation derived from human manipulation videos, with the specifics of embodiments obscured to enhance generalizability; and an agent-agnostic action representation abstracting a robot's kinematics to a universal agent proxy, emphasizing crucial interactions between end-effector and object. Ag2Manip's empirical validation across simulated benchmarks like FrankaKitchen, ManiSkill, and PartManip shows a 325% increase in performance, achieved without domain-specific demonstrations. Ablation studies underline the essential contributions of the visual and action representations to this success. Extending our evaluations to the real world, Ag2Manip significantly improves imitation learning success rates from 50% to 77.5%, demonstrating its effectiveness and generalizability across both simulated and physical environments.

Current state-of-the-art dialogue systems heavily rely on extensive training datasets. However, challenges arise in domains where domain-specific training datasets are insufficient or entirely absent. To tackle this challenge, we propose a novel data Augmentation framework for Multi-Domain Dialogue Generation, referred to as AMD^2G. The AMD^2G framework consists of a data augmentation process and a two-stage training approach: domain-agnostic training and domain adaptation training. We posit that domain corpora are a blend of domain-agnostic and domain-specific features, with certain representation patterns shared among diverse domains. Domain-agnostic training aims to enable models to learn these common expressive patterns. To construct domain-agnostic dialogue corpora, we employ a \textbf{de-domaining} data processing technique used to remove domain-specific features. By mitigating the effects of domain-specific features, the model trained on the de-domained corpora can effectively learn common expression patterns in different domains. Subsequently, we adapt the learned domain-agnostic features to the target domain through domain adaptation training. We conduct experiments on Chinese dialogue datasets from five different domains and show that AMD^2G achieves superior performance compared to both direct training on the target domain corpus and collective training on all five domain corpora. Our work underscores AMD^2G as a viable alternative solution for low-resource multi-domain dialogue generation. Code and data associated with our work are available on GitHub repository^{text 1}.

Implicit Neural Representations (INR) or neural fields have emerged as a popular framework to encode multimedia signals such as images and radiance fields while retaining high-quality. Recently, learnable feature grids proposed by Instant-NGP have allowed significant speed-up in the training as well as the sampling of INRs by replacing a large neural network with a multi-resolution look-up table of feature vectors and a much smaller neural network. However, these feature grids come at the expense of large memory consumption which can be a bottleneck for storage and streaming applications. In this work, we propose SHACIRA, a simple yet effective task-agnostic framework for compressing such feature grids with no additional post-hoc pruning/quantization stages. We reparameterize feature grids with quantized latent weights and apply entropy regularization in the latent space to achieve high levels of compression across various domains. Quantitative and qualitative results on diverse datasets consisting of images, videos, and radiance fields, show that our approach outperforms existing INR approaches without the need for any large datasets or domain-specific heuristics. Our project page is available at http://shacira.github.io .

In medical vision, different imaging modalities provide complementary information. However, in practice, not all modalities may be available during inference or even training. Previous approaches, e.g., knowledge distillation or image synthesis, often assume the availability of full modalities for all patients during training; this is unrealistic and impractical due to the variability in data collection across sites. We propose a novel approach to learn enhanced modality-agnostic representations by employing a meta-learning strategy in training, even when only limited full modality samples are available. Meta-learning enhances partial modality representations to full modality representations by meta-training on partial modality data and meta-testing on limited full modality samples. Additionally, we co-supervise this feature enrichment by introducing an auxiliary adversarial learning branch. More specifically, a missing modality detector is used as a discriminator to mimic the full modality setting. Our segmentation framework significantly outperforms state-of-the-art brain tumor segmentation techniques in missing modality scenarios.

Recent progress in representation and contrastive learning in NLP has not widely considered the class of sociopragmatic meaning (i.e., meaning in interaction within different language communities). To bridge this gap, we propose a novel framework for learning task-agnostic representations transferable to a wide range of sociopragmatic tasks (e.g., emotion, hate speech, humor, sarcasm). Our framework outperforms other contrastive learning frameworks for both in-domain and out-of-domain data, across both the general and few-shot settings. For example, compared to two popular pre-trained language models, our method obtains an improvement of 11.66 average F_1 on 16 datasets when fine-tuned on only 20 training samples per dataset.Our code is available at: https://github.com/UBC-NLP/infodcl

We explore a novel zero-shot Audio-Visual Speech Recognition (AVSR) framework, dubbed Zero-AVSR, which enables speech recognition in target languages without requiring any audio-visual speech data in those languages. Specifically, we introduce the Audio-Visual Speech Romanizer (AV-Romanizer), which learns language-agnostic speech representations by predicting Roman text. Then, by leveraging the strong multilingual modeling capabilities of Large Language Models (LLMs), we propose converting the predicted Roman text into language-specific graphemes, forming the proposed Cascaded Zero-AVSR. Taking it a step further, we explore a unified Zero-AVSR approach by directly integrating the audio-visual speech representations encoded by the AV-Romanizer into the LLM. This is achieved through finetuning the adapter and the LLM using our proposed multi-task learning scheme. To capture the wide spectrum of phonetic and linguistic diversity, we also introduce a Multilingual Audio-Visual Romanized Corpus (MARC) consisting of 2,916 hours of audio-visual speech data across 82 languages, along with transcriptions in both language-specific graphemes and Roman text. Extensive analysis and experiments confirm that the proposed Zero-AVSR framework has the potential to expand language support beyond the languages seen during the training of the AV-Romanizer.

Open-set object detection (OSOD) is highly desirable for robotic manipulation in unstructured environments. However, existing OSOD methods often fail to meet the requirements of robotic applications due to their high computational burden and complex deployment. To address this issue, this paper proposes a light-weight framework called Decoupled OSOD (DOSOD), which is a practical and highly efficient solution to support real-time OSOD tasks in robotic systems. Specifically, DOSOD builds upon the YOLO-World pipeline by integrating a vision-language model (VLM) with a detector. A Multilayer Perceptron (MLP) adaptor is developed to transform text embeddings extracted by the VLM into a joint space, within which the detector learns the region representations of class-agnostic proposals. Cross-modality features are directly aligned in the joint space, avoiding the complex feature interactions and thereby improving computational efficiency. DOSOD operates like a traditional closed-set detector during the testing phase, effectively bridging the gap between closed-set and open-set detection. Compared to the baseline YOLO-World, the proposed DOSOD significantly enhances real-time performance while maintaining comparable accuracy. The slight DOSOD-S model achieves a Fixed AP of 26.7%, compared to 26.2% for YOLO-World-v1-S and 22.7% for YOLO-World-v2-S, using similar backbones on the LVIS minival dataset. Meanwhile, the FPS of DOSOD-S is 57.1% higher than YOLO-World-v1-S and 29.6% higher than YOLO-World-v2-S. Meanwhile, we demonstrate that the DOSOD model facilitates the deployment of edge devices. The codes and models are publicly available at https://github.com/D-Robotics-AI-Lab/DOSOD.

Self-supervised learning (SSL) is at the origin of unprecedented improvements in many different domains including computer vision and natural language processing. Speech processing drastically benefitted from SSL as most of the current domain-related tasks are now being approached with pre-trained models. This work introduces LeBenchmark 2.0 an open-source framework for assessing and building SSL-equipped French speech technologies. It includes documented, large-scale and heterogeneous corpora with up to 14,000 hours of heterogeneous speech, ten pre-trained SSL wav2vec 2.0 models containing from 26 million to one billion learnable parameters shared with the community, and an evaluation protocol made of six downstream tasks to complement existing benchmarks. LeBenchmark 2.0 also presents unique perspectives on pre-trained SSL models for speech with the investigation of frozen versus fine-tuned downstream models, task-agnostic versus task-specific pre-trained models as well as a discussion on the carbon footprint of large-scale model training.

Existing video generation models struggle to follow complex text prompts and synthesize multiple objects, raising the need for additional grounding input for improved controllability. In this work, we propose to decompose videos into visual primitives - blob video representation, a general representation for controllable video generation. Based on blob conditions, we develop a blob-grounded video diffusion model named BlobGEN-Vid that allows users to control object motions and fine-grained object appearance. In particular, we introduce a masked 3D attention module that effectively improves regional consistency across frames. In addition, we introduce a learnable module to interpolate text embeddings so that users can control semantics in specific frames and obtain smooth object transitions. We show that our framework is model-agnostic and build BlobGEN-Vid based on both U-Net and DiT-based video diffusion models. Extensive experimental results show that BlobGEN-Vid achieves superior zero-shot video generation ability and state-of-the-art layout controllability on multiple benchmarks. When combined with an LLM for layout planning, our framework even outperforms proprietary text-to-video generators in terms of compositional accuracy.

Online abusive content detection, particularly in low-resource settings and within the audio modality, remains underexplored. We investigate the potential of pre-trained audio representations for detecting abusive language in low-resource languages, in this case, in Indian languages using Few Shot Learning (FSL). Leveraging powerful representations from models such as Wav2Vec and Whisper, we explore cross-lingual abuse detection using the ADIMA dataset with FSL. Our approach integrates these representations within the Model-Agnostic Meta-Learning (MAML) framework to classify abusive language in 10 languages. We experiment with various shot sizes (50-200) evaluating the impact of limited data on performance. Additionally, a feature visualization study was conducted to better understand model behaviour. This study highlights the generalization ability of pre-trained models in low-resource scenarios and offers valuable insights into detecting abusive language in multilingual contexts.

Densely annotating LiDAR point clouds is costly, which restrains the scalability of fully-supervised learning methods. In this work, we study the underexplored semi-supervised learning (SSL) in LiDAR segmentation. Our core idea is to leverage the strong spatial cues of LiDAR point clouds to better exploit unlabeled data. We propose LaserMix to mix laser beams from different LiDAR scans, and then encourage the model to make consistent and confident predictions before and after mixing. Our framework has three appealing properties: 1) Generic: LaserMix is agnostic to LiDAR representations (e.g., range view and voxel), and hence our SSL framework can be universally applied. 2) Statistically grounded: We provide a detailed analysis to theoretically explain the applicability of the proposed framework. 3) Effective: Comprehensive experimental analysis on popular LiDAR segmentation datasets (nuScenes, SemanticKITTI, and ScribbleKITTI) demonstrates our effectiveness and superiority. Notably, we achieve competitive results over fully-supervised counterparts with 2x to 5x fewer labels and improve the supervised-only baseline significantly by 10.8% on average. We hope this concise yet high-performing framework could facilitate future research in semi-supervised LiDAR segmentation. Code is publicly available.

Learning compatible representations enables the interchangeable use of semantic features as models are updated over time. This is particularly relevant in search and retrieval systems where it is crucial to avoid reprocessing of the gallery images with the updated model. While recent research has shown promising empirical evidence, there is still a lack of comprehensive theoretical understanding about learning compatible representations. In this paper, we demonstrate that the stationary representations learned by the d-Simplex fixed classifier optimally approximate compatibility representation according to the two inequality constraints of its formal definition. This not only establishes a solid foundation for future works in this line of research but also presents implications that can be exploited in practical learning scenarios. An exemplary application is the now-standard practice of downloading and fine-tuning new pre-trained models. Specifically, we show the strengths and critical issues of stationary representations in the case in which a model undergoing sequential fine-tuning is asynchronously replaced by downloading a better-performing model pre-trained elsewhere. Such a representation enables seamless delivery of retrieval service (i.e., no reprocessing of gallery images) and offers improved performance without operational disruptions during model replacement. Code available at: https://github.com/miccunifi/iamcl2r.

Tabular representation learning has recently gained a lot of attention. However, existing approaches only learn a representation from a single table, and thus ignore the potential to learn from the full structure of relational databases, including neighboring tables that can contain important information for a contextualized representation. Moreover, current models are significantly limited in scale, which prevents that they learn from large databases. In this paper, we thus introduce our vision of relational representation learning, that can not only learn from the full relational structure, but also can scale to larger database sizes that are commonly found in real-world. Moreover, we also discuss opportunities and challenges we see along the way to enable this vision and present initial very promising results. Overall, we argue that this direction can lead to foundation models for relational databases that are today only available for text and images.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

In recent years, exploiting the domain-specific underlying structure of data and its generative factors for representation learning has shown success in various use-case agnostic applications. However, the diversity and complexity of tabular data have made it challenging to represent these structures in a latent space through multi-dimensional vectors. We design an autoencoder-based framework for building general purpose embeddings, we assess the performance of different autoencoder architectures, and show simpler models outperform complex ones in embedding highly complex tabular data. We apply our framework to produce plug-and-play, rich, and anonymized embeddings representing AWS customers for usage in any model, saving up to 45% of development time, and observe significant improvements in downstream models. Moreover, we propose a significant improvement to the calculation of reconstruction loss for multi-layer contractive autoencoders (CAE) by calculating the Jacobian of the entire encoder leading to a 15% improvement in reconstruction quality when compared to a stacked CAE.

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.

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

We present LLM-KT, a flexible framework designed to enhance collaborative filtering (CF) models by seamlessly integrating LLM (Large Language Model)-generated features. Unlike existing methods that rely on passing LLM-generated features as direct inputs, our framework injects these features into an intermediate layer of any CF model, allowing the model to reconstruct and leverage the embeddings internally. This model-agnostic approach works with a wide range of CF models without requiring architectural changes, making it adaptable to various recommendation scenarios. Our framework is built for easy integration and modification, providing researchers and developers with a powerful tool for extending CF model capabilities through efficient knowledge transfer. We demonstrate its effectiveness through experiments on the MovieLens and Amazon datasets, where it consistently improves baseline CF models. Experimental studies showed that LLM-KT is competitive with the state-of-the-art methods in context-aware settings but can be applied to a broader range of CF models than current approaches.

We present a representation-driven framework for reinforcement learning. By representing policies as estimates of their expected values, we leverage techniques from contextual bandits to guide exploration and exploitation. Particularly, embedding a policy network into a linear feature space allows us to reframe the exploration-exploitation problem as a representation-exploitation problem, where good policy representations enable optimal exploration. We demonstrate the effectiveness of this framework through its application to evolutionary and policy gradient-based approaches, leading to significantly improved performance compared to traditional methods. Our framework provides a new perspective on reinforcement learning, highlighting the importance of policy representation in determining optimal exploration-exploitation strategies.

A growing body of research has demonstrated the inability of NLP models to generalize compositionally and has tried to alleviate it through specialized architectures, training schemes, and data augmentation, among other approaches. In this work, we study a different approach: training on instances with diverse structures. We propose a model-agnostic algorithm for subsampling such sets of instances from a labeled instance pool with structured outputs. Evaluating on both compositional template splits and traditional IID splits of 5 semantic parsing datasets of varying complexity, we show that structurally diverse training using our algorithm leads to comparable or better generalization than prior algorithms in 9 out of 10 dataset-split type pairs. In general, we find structural diversity to consistently improve sample efficiency compared to random train sets. Moreover, we show that structurally diverse sampling yields comprehensive test sets that are a lot more challenging than IID test sets. Finally, we provide two explanations for improved generalization from diverse train sets: 1) improved coverage of output substructures, and 2) a reduction in spurious correlations between these substructures.

Graph representation learning is a fundamental research theme and can be generalized to benefit multiple downstream tasks from the node and link levels to the higher graph level. In practice, it is desirable to develop task-agnostic general graph representation learning methods that are typically trained in an unsupervised manner. Related research reveals that the power of graph representation learning methods depends on whether they can differentiate distinct graph structures as different embeddings and map isomorphic graphs to consistent embeddings (i.e., the isomorphic consistency of graph models). However, for task-agnostic general graph representation learning, existing unsupervised graph models, represented by the variational graph auto-encoders (VGAEs), can only keep the isomorphic consistency within the subgraphs of 1-hop neighborhoods and thus usually manifest inferior performance on the more difficult higher-level tasks. To overcome the limitations of existing unsupervised methods, in this paper, we propose the Isomorphic-Consistent VGAE (IsoC-VGAE) for multi-level task-agnostic graph representation learning. We first devise a decoding scheme to provide a theoretical guarantee of keeping the isomorphic consistency under the settings of unsupervised learning. We then propose the Inverse Graph Neural Network (Inv-GNN) decoder as its intuitive realization, which trains the model via reconstructing the GNN node embeddings with multi-hop neighborhood information, so as to maintain the high-order isomorphic consistency within the VGAE framework. We conduct extensive experiments on the representative graph learning tasks at different levels, including node classification, link prediction and graph classification, and the results verify that our proposed model generally outperforms both the state-of-the-art unsupervised methods and representative supervised methods.

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.

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.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

Recent developments in representational learning for information retrieval can be organized in a conceptual framework that establishes two pairs of contrasts: sparse vs. dense representations and unsupervised vs. learned representations. Sparse learned representations can further be decomposed into expansion and term weighting components. This framework allows us to understand the relationship between recently proposed techniques such as DPR, ANCE, DeepCT, DeepImpact, and COIL, and furthermore, gaps revealed by our analysis point to "low hanging fruit" in terms of techniques that have yet to be explored. We present a novel technique dubbed "uniCOIL", a simple extension of COIL that achieves to our knowledge the current state-of-the-art in sparse retrieval on the popular MS MARCO passage ranking dataset. Our implementation using the Anserini IR toolkit is built on the Lucene search library and thus fully compatible with standard inverted indexes.

This paper addresses unsupervised representation learning on tabular data containing multiple views generated by distinct sources of measurement. Traditional methods, which tackle this problem using the multi-view framework, are constrained by predefined assumptions that assume feature sets share the same information and representations should learn globally shared factors. However, this assumption is not always valid for real-world tabular datasets with complex dependencies between feature sets, resulting in localized information that is harder to learn. To overcome this limitation, we propose a data-driven approach that learns feature set dependencies by representing feature sets as graph nodes and their relationships as learnable edges. Furthermore, we introduce LEGATO, a novel hierarchical graph autoencoder that learns a smaller, latent graph to aggregate information from multiple views dynamically. This approach results in latent graph components that specialize in capturing localized information from different regions of the input, leading to superior downstream performance.

Recent work on mini-batch consistency (MBC) for set functions has brought attention to the need for sequentially processing and aggregating chunks of a partitioned set while guaranteeing the same output for all partitions. However, existing constraints on MBC architectures lead to models with limited expressive power. Additionally, prior work has not addressed how to deal with large sets during training when the full set gradient is required. To address these issues, we propose a Universally MBC (UMBC) class of set functions which can be used in conjunction with arbitrary non-MBC components while still satisfying MBC, enabling a wider range of function classes to be used in MBC settings. Furthermore, we propose an efficient MBC training algorithm which gives an unbiased approximation of the full set gradient and has a constant memory overhead for any set size for both train- and test-time. We conduct extensive experiments including image completion, text classification, unsupervised clustering, and cancer detection on high-resolution images to verify the efficiency and efficacy of our scalable set encoding framework. Our code is available at github.com/jeffwillette/umbc

Retrieval models aim at selecting a small set of item candidates which match the preference of a given user. They play a vital role in large-scale recommender systems since subsequent models such as rankers highly depend on the quality of item candidates. However, most existing retrieval models employ a single-round inference paradigm, which may not adequately capture the dynamic nature of user preferences and stuck in one area in the item space. In this paper, we propose Ada-Retrieval, an adaptive multi-round retrieval paradigm for recommender systems that iteratively refines user representations to better capture potential candidates in the full item space. Ada-Retrieval comprises two key modules: the item representation adapter and the user representation adapter, designed to inject context information into items' and users' representations. The framework maintains a model-agnostic design, allowing seamless integration with various backbone models such as RNNs or Transformers. We perform experiments on three widely used public datasets, incorporating five powerful sequential recommenders as backbone models. Our results demonstrate that Ada-Retrieval significantly enhances the performance of various base models, with consistent improvements observed across different datasets. Our code and data are publicly available at: https://github.com/ll0ruc/Ada-Retrieval.

Graph neural networks (GNNs) have been shown to be highly sensitive to the choice of aggregation function. While summing over a node's neighbours can approximate any permutation-invariant function over discrete inputs, Cohen-Karlik et al. [2020] proved there are set-aggregation problems for which summing cannot generalise to unbounded inputs, proposing recurrent neural networks regularised towards permutation-invariance as a more expressive aggregator. We show that these results carry over to the graph domain: GNNs equipped with recurrent aggregators are competitive with state-of-the-art permutation-invariant aggregators, on both synthetic benchmarks and real-world problems. However, despite the benefits of recurrent aggregators, their O(V) depth makes them both difficult to parallelise and harder to train on large graphs. Inspired by the observation that a well-behaved aggregator for a GNN is a commutative monoid over its latent space, we propose a framework for constructing learnable, commutative, associative binary operators. And with this, we construct an aggregator of O(log V) depth, yielding exponential improvements for both parallelism and dependency length while achieving performance competitive with recurrent aggregators. Based on our empirical observations, our proposed learnable commutative monoid (LCM) aggregator represents a favourable tradeoff between efficient and expressive aggregators.

We provide a construction for categorical representation learning and introduce the foundations of "categorifier". The central theme in representation learning is the idea of everything to vector. Every object in a dataset S can be represented as a vector in R^n by an encoding map E: Obj(S)toR^n. More importantly, every morphism can be represented as a matrix E: Hom(S)toR^{n}_{n}. The encoding map E is generally modeled by a deep neural network. The goal of representation learning is to design appropriate tasks on the dataset to train the encoding map (assuming that an encoding is optimal if it universally optimizes the performance on various tasks). However, the latter is still a set-theoretic approach. The goal of the current article is to promote the representation learning to a new level via a category-theoretic approach. As a proof of concept, we provide an example of a text translator equipped with our technology, showing that our categorical learning model outperforms the current deep learning models by 17 times. The content of the current article is part of the recent US patent proposal (patent application number: 63110906).

Dense retrieval models use bi-encoder network architectures for learning query and document representations. These representations are often in the form of a vector representation and their similarities are often computed using the dot product function. In this paper, we propose a new representation learning framework for dense retrieval. Instead of learning a vector for each query and document, our framework learns a multivariate distribution and uses negative multivariate KL divergence to compute the similarity between distributions. For simplicity and efficiency reasons, we assume that the distributions are multivariate normals and then train large language models to produce mean and variance vectors for these distributions. We provide a theoretical foundation for the proposed framework and show that it can be seamlessly integrated into the existing approximate nearest neighbor algorithms to perform retrieval efficiently. We conduct an extensive suite of experiments on a wide range of datasets, and demonstrate significant improvements compared to competitive dense retrieval models.

Current foundation models exhibit impressive capabilities when prompted either with text only or with both image and text inputs. But do their capabilities change depending on the input modality? In this work, we propose IsoBench, a benchmark dataset containing problems from four major areas: math, science, algorithms, and games. Each example is presented with multiple isomorphic representations of inputs, such as visual, textual, and mathematical presentations. IsoBench provides fine-grained feedback to diagnose performance gaps caused by the form of the representation. Across various foundation models, we observe that on the same problem, models have a consistent preference towards textual representations. Most prominently, when evaluated on all IsoBench problems, Claude-3 Opus performs 28.7 points worse when provided with images instead of text; similarly, GPT-4 Turbo is 18.7 points worse and Gemini Pro is 14.9 points worse. Finally, we present two prompting techniques, IsoCombination and IsoScratchPad, which improve model performance by considering combinations of, and translations between, different input representations.

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.

Representation learning promises to unlock deep learning for the long tail of vision tasks without expensive labelled datasets. Yet, the absence of a unified evaluation for general visual representations hinders progress. Popular protocols are often too constrained (linear classification), limited in diversity (ImageNet, CIFAR, Pascal-VOC), or only weakly related to representation quality (ELBO, reconstruction error). We present the Visual Task Adaptation Benchmark (VTAB), which defines good representations as those that adapt to diverse, unseen tasks with few examples. With VTAB, we conduct a large-scale study of many popular publicly-available representation learning algorithms. We carefully control confounders such as architecture and tuning budget. We address questions like: How effective are ImageNet representations beyond standard natural datasets? How do representations trained via generative and discriminative models compare? To what extent can self-supervision replace labels? And, how close are we to general visual representations?

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce a canonical representation of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for many groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis is that learning a neural network to perform canonicalization is better than using predefined heuristics. Our results show that learning the canonicalization function indeed leads to better results and that the approach achieves excellent performance in practice.

We investigate novel random graph embeddings that can be computed in expected polynomial time and that are able to distinguish all non-isomorphic graphs in expectation. Previous graph embeddings have limited expressiveness and either cannot distinguish all graphs or cannot be computed efficiently for every graph. To be able to approximate arbitrary functions on graphs, we are interested in efficient alternatives that become arbitrarily expressive with increasing resources. Our approach is based on Lov\'asz' characterisation of graph isomorphism through an infinite dimensional vector of homomorphism counts. Our empirical evaluation shows competitive results on several benchmark graph learning tasks.

Existing object detection frameworks are usually built on a single format of object/part representation, i.e., anchor/proposal rectangle boxes in RetinaNet and Faster R-CNN, center points in FCOS and RepPoints, and corner points in CornerNet. While these different representations usually drive the frameworks to perform well in different aspects, e.g., better classification or finer localization, it is in general difficult to combine these representations in a single framework to make good use of each strength, due to the heterogeneous or non-grid feature extraction by different representations. This paper presents an attention-based decoder module similar as that in Transformer~vaswani2017attention to bridge other representations into a typical object detector built on a single representation format, in an end-to-end fashion. The other representations act as a set of key instances to strengthen the main query representation features in the vanilla detectors. Novel techniques are proposed towards efficient computation of the decoder module, including a key sampling approach and a shared location embedding approach. The proposed module is named bridging visual representations (BVR). It can perform in-place and we demonstrate its broad effectiveness in bridging other representations into prevalent object detection frameworks, including RetinaNet, Faster R-CNN, FCOS and ATSS, where about 1.5sim3.0 AP improvements are achieved. In particular, we improve a state-of-the-art framework with a strong backbone by about 2.0 AP, reaching 52.7 AP on COCO test-dev. The resulting network is named RelationNet++. The code will be available at https://github.com/microsoft/RelationNet2.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

In this study, we introduce FEET, a standardized protocol designed to guide the development and benchmarking of foundation models. While numerous benchmark datasets exist for evaluating these models, we propose a structured evaluation protocol across three distinct scenarios to gain a comprehensive understanding of their practical performance. We define three primary use cases: frozen embeddings, few-shot embeddings, and fully fine-tuned embeddings. Each scenario is detailed and illustrated through two case studies: one in sentiment analysis and another in the medical domain, demonstrating how these evaluations provide a thorough assessment of foundation models' effectiveness in research applications. We recommend this protocol as a standard for future research aimed at advancing representation learning models.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Few-shot learning aims to transfer the knowledge acquired from training on a diverse set of tasks to unseen tasks from the same task distribution with a limited amount of labeled data. The underlying requirement for effective few-shot generalization is to learn a good representation of the task manifold. This becomes more difficult when only a limited number of tasks are available for training. In such a few-task few-shot setting, it is beneficial to explicitly preserve the local neighborhoods from the task manifold and exploit this to generate artificial tasks for training. To this end, we introduce the notion of interval bounds from the provably robust training literature to few-shot learning. The interval bounds are used to characterize neighborhoods around the training tasks. These neighborhoods can then be preserved by minimizing the distance between a task and its respective bounds. We then use a novel strategy to artificially form new tasks for training by interpolating between the available tasks and their respective interval bounds. We apply our framework to both model-agnostic meta-learning as well as prototype-based metric-learning paradigms. The efficacy of our proposed approach is evident from the improved performance on several datasets from diverse domains compared to current methods.

Recently, the retrieval models based on dense representations have been gradually applied in the first stage of the document retrieval tasks, showing better performance than traditional sparse vector space models. To obtain high efficiency, the basic structure of these models is Bi-encoder in most cases. However, this simple structure may cause serious information loss during the encoding of documents since the queries are agnostic. To address this problem, we design a method to mimic the queries on each of the documents by an iterative clustering process and represent the documents by multiple pseudo queries (i.e., the cluster centroids). To boost the retrieval process using approximate nearest neighbor search library, we also optimize the matching function with a two-step score calculation procedure. Experimental results on several popular ranking and QA datasets show that our model can achieve state-of-the-art results.

Vision-language models (VLMs) are trained for thousands of GPU hours on carefully curated web datasets. In recent times, data curation has gained prominence with several works developing strategies to retain 'high-quality' subsets of 'raw' scraped data. For instance, the LAION public dataset retained only 10% of the total crawled data. However, these strategies are typically developed agnostic of the available compute for training. In this paper, we first demonstrate that making filtering decisions independent of training compute is often suboptimal: the limited high-quality data rapidly loses its utility when repeated, eventually requiring the inclusion of 'unseen' but 'lower-quality' data. To address this quality-quantity tradeoff (QQT), we introduce neural scaling laws that account for the non-homogeneous nature of web data, an angle ignored in existing literature. Our scaling laws (i) characterize the differing 'utility' of various quality subsets of web data; (ii) account for how utility diminishes for a data point at its 'nth' repetition; and (iii) formulate the mutual interaction of various data pools when combined, enabling the estimation of model performance on a combination of multiple data pools without ever jointly training on them. Our key message is that data curation cannot be agnostic of the total compute that a model will be trained for. Our scaling laws allow us to curate the best possible pool for achieving top performance on Datacomp at various compute budgets, carving out a pareto-frontier for data curation. Code is available at https://github.com/locuslab/scaling_laws_data_filtering.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

In this paper, we work on a sound recognition system that continually incorporates new sound classes. Our main goal is to develop a framework where the model can be updated without relying on labeled data. For this purpose, we propose adopting representation learning, where an encoder is trained using unlabeled data. This learning framework enables the study and implementation of a practically relevant use case where only a small amount of the labels is available in a continual learning context. We also make the empirical observation that a similarity-based representation learning method within this framework is robust to forgetting even if no explicit mechanism against forgetting is employed. We show that this approach obtains similar performance compared to several distillation-based continual learning methods when employed on self-supervised representation learning methods.

In an effort to create a more efficient AI system, we introduce a new multi-modality learning framework that leverages a modality-agnostic concept space possessing abstract knowledge and a set of modality-specific projection models tailored to process distinct modality inputs and map them onto the concept space. Decoupled from specific modalities and their associated projection models, the concept space focuses on learning abstract knowledge that is universally applicable across modalities. Subsequently, the knowledge embedded into the concept space streamlines the learning processes of modality-specific projection models. We evaluate our framework on two popular tasks: Image-Text Matching and Visual Question Answering. Our framework achieves performance on par with benchmark models while demonstrating more efficient learning curves.

Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at https://github.com/DLYuanGod/MLP-KAN.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.

This paper proposes a new type of generative model that is able to quickly learn a latent representation without an encoder. This is achieved using empirical Bayes to calculate the expectation of the posterior, which is implemented by initialising a latent vector with zeros, then using the gradient of the log-likelihood of the data with respect to this zero vector as new latent points. The approach has similar characteristics to autoencoders, but with a simpler architecture, and is demonstrated in a variational autoencoder equivalent that permits sampling. This also allows implicit representation networks to learn a space of implicit functions without requiring a hypernetwork, retaining their representation advantages across datasets. The experiments show that the proposed method converges faster, with significantly lower reconstruction error than autoencoders, while requiring half the parameters.

Language models and specialized table embedding models have recently demonstrated strong performance on many tasks over tabular data. Researchers and practitioners are keen to leverage these models in many new application contexts; but limited understanding of the strengths and weaknesses of these models, and the table representations they generate, makes the process of finding a suitable model for a given task reliant on trial and error. There is an urgent need to gain a comprehensive understanding of these models to minimize inefficiency and failures in downstream usage. To address this need, we propose Observatory, a formal framework to systematically analyze embedding representations of relational tables. Motivated both by invariants of the relational data model and by statistical considerations regarding data distributions, we define eight primitive properties, and corresponding measures to quantitatively characterize table embeddings for these properties. Based on these properties, we define an extensible framework to evaluate language and table embedding models. We collect and synthesize a suite of datasets and use Observatory to analyze nine such models. Our analysis provides insights into the strengths and weaknesses of learned representations over tables. We find, for example, that some models are sensitive to table structure such as column order, that functional dependencies are rarely reflected in embeddings, and that specialized table embedding models have relatively lower sample fidelity. Such insights help researchers and practitioners better anticipate model behaviors and select appropriate models for their downstream tasks, while guiding researchers in the development of new models.

The heterogeneous network is a robust data abstraction that can model entities of different types interacting in various ways. Such heterogeneity brings rich semantic information but presents nontrivial challenges in aggregating the heterogeneous relationships between objects - especially those of higher-order indirect relations. Recent graph neural network approaches for representation learning on heterogeneous networks typically employ the attention mechanism, which is often only optimized for predictions based on direct links. Furthermore, even though most deep learning methods can aggregate higher-order information by building deeper models, such a scheme can diminish the degree of interpretability. To overcome these challenges, we explore an architecture - Layer-stacked ATTention Embedding (LATTE) - that automatically decomposes higher-order meta relations at each layer to extract the relevant heterogeneous neighborhood structures for each node. Additionally, by successively stacking layer representations, the learned node embedding offers a more interpretable aggregation scheme for nodes of different types at different neighborhood ranges. We conducted experiments on several benchmark heterogeneous network datasets. In both transductive and inductive node classification tasks, LATTE can achieve state-of-the-art performance compared to existing approaches, all while offering a lightweight model. With extensive experimental analyses and visualizations, the framework can demonstrate the ability to extract informative insights on heterogeneous networks.

Large Language Models (LLMs) have demonstrated remarkable proficiency in understanding and generating natural language. However, their capabilities wane in highly specialized domains underrepresented in the pretraining corpus, such as physical and biomedical sciences. This work explores how to repurpose general LLMs into effective task solvers for specialized domains. We introduce a novel, model-agnostic framework for learning custom input tags, which are parameterized as continuous vectors appended to the LLM's embedding layer, to condition the LLM. We design two types of input tags: domain tags are used to delimit specialized representations (e.g., chemical formulas) and provide domain-relevant context; function tags are used to represent specific functions (e.g., predicting molecular properties) and compress function-solving instructions. We develop a three-stage protocol to learn these tags using auxiliary data and domain knowledge. By explicitly disentangling task domains from task functions, our method enables zero-shot generalization to unseen problems through diverse combinations of the input tags. It also boosts LLM's performance in various specialized domains, such as predicting protein or chemical properties and modeling drug-target interactions, outperforming expert models tailored to these tasks.

Representation learning has significantly driven the field to develop pretrained models that can act as a valuable starting point when transferring to new datasets. With the rising demand for reliable machine learning and uncertainty quantification, there is a need for pretrained models that not only provide embeddings but also transferable uncertainty estimates. To guide the development of such models, we propose the Uncertainty-aware Representation Learning (URL) benchmark. Besides the transferability of the representations, it also measures the zero-shot transferability of the uncertainty estimate using a novel metric. We apply URL to evaluate eleven uncertainty quantifiers that are pretrained on ImageNet and transferred to eight downstream datasets. We find that approaches that focus on the uncertainty of the representation itself or estimate the prediction risk directly outperform those that are based on the probabilities of upstream classes. Yet, achieving transferable uncertainty quantification remains an open challenge. Our findings indicate that it is not necessarily in conflict with traditional representation learning goals. Code is provided under https://github.com/mkirchhof/url .

Continual domain shift poses a significant challenge in real-world applications, particularly in situations where labeled data is not available for new domains. The challenge of acquiring knowledge in this problem setting is referred to as unsupervised continual domain shift learning. Existing methods for domain adaptation and generalization have limitations in addressing this issue, as they focus either on adapting to a specific domain or generalizing to unseen domains, but not both. In this paper, we propose Complementary Domain Adaptation and Generalization (CoDAG), a simple yet effective learning framework that combines domain adaptation and generalization in a complementary manner to achieve three major goals of unsupervised continual domain shift learning: adapting to a current domain, generalizing to unseen domains, and preventing forgetting of previously seen domains. Our approach is model-agnostic, meaning that it is compatible with any existing domain adaptation and generalization algorithms. We evaluate CoDAG on several benchmark datasets and demonstrate that our model outperforms state-of-the-art models in all datasets and evaluation metrics, highlighting its effectiveness and robustness in handling unsupervised continual domain shift learning.

Graphs or networks are a very convenient way to represent data with lots of interaction. Recently, Machine Learning on Graph data has gained a lot of traction. In particular, vertex classification and missing edge detection have very interesting applications, ranging from drug discovery to recommender systems. To achieve such tasks, tremendous work has been accomplished to learn embedding of nodes and edges into finite-dimension vector spaces. This task is called Graph Representation Learning. However, Graph Representation Learning techniques often display prohibitive time and memory complexities, preventing their use in real-time with business size graphs. In this paper, we address this issue by leveraging a degeneracy property of Graphs - the K-Core Decomposition. We present two techniques taking advantage of this decomposition to reduce the time and memory consumption of walk-based Graph Representation Learning algorithms. We evaluate the performances, expressed in terms of quality of embedding and computational resources, of the proposed techniques on several academic datasets. Our code is available at https://github.com/SBrandeis/kcore-embedding

Foundation models in language and vision have the ability to run inference on any textual and visual inputs thanks to the transferable representations such as a vocabulary of tokens in language. Knowledge graphs (KGs) have different entity and relation vocabularies that generally do not overlap. The key challenge of designing foundation models on KGs is to learn such transferable representations that enable inference on any graph with arbitrary entity and relation vocabularies. In this work, we make a step towards such foundation models and present ULTRA, an approach for learning universal and transferable graph representations. ULTRA builds relational representations as a function conditioned on their interactions. Such a conditioning strategy allows a pre-trained ULTRA model to inductively generalize to any unseen KG with any relation vocabulary and to be fine-tuned on any graph. Conducting link prediction experiments on 57 different KGs, we find that the zero-shot inductive inference performance of a single pre-trained ULTRA model on unseen graphs of various sizes is often on par or better than strong baselines trained on specific graphs. Fine-tuning further boosts the performance.

Pre-trained models produce strong generic representations that can be adapted via fine-tuning. The learned weight difference relative to the pre-trained model, known as a task vector, characterises the direction and stride of fine-tuning. The significance of task vectors is such that simple arithmetic operations on them can be used to combine diverse representations from different domains. This paper builds on these properties of task vectors and aims to answer (1) whether components of task vectors, particularly parameter blocks, exhibit similar characteristics, and (2) how such blocks can be used to enhance knowledge composition and transfer. To this end, we introduce aTLAS, an algorithm that linearly combines parameter blocks with different learned coefficients, resulting in anisotropic scaling at the task vector level. We show that such linear combinations explicitly exploit the low intrinsic dimensionality of pre-trained models, with only a few coefficients being the learnable parameters. Furthermore, composition of parameter blocks leverages the already learned representations, thereby reducing the dependency on large amounts of data. We demonstrate the effectiveness of our method in task arithmetic, few-shot recognition and test-time adaptation, with supervised or unsupervised objectives. In particular, we show that (1) learned anisotropic scaling allows task vectors to be more disentangled, causing less interference in composition; (2) task vector composition excels with scarce or no labeled data and is less prone to domain shift, thus leading to better generalisability; (3) mixing the most informative parameter blocks across different task vectors prior to training can reduce the memory footprint and improve the flexibility of knowledge transfer. Moreover, we show the potential of aTLAS as a PEFT method, particularly with less data, and demonstrate that its scalibility.

Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general framework which unifies many existing GNN models from the view of parameterized decomposition and filtering, and show how it helps to enhance the flexibility of GNNs while alleviating the smoothness and amplification issues of existing models. Essentially, we show that the extensively studied spectral graph convolutions with learnable polynomial filters are constrained variants of this formulation, and releasing these constraints enables our model to express the desired decomposition and filtering simultaneously. Based on this generalized framework, we develop models that are simple in implementation but achieve significant improvements and computational efficiency on a variety of graph learning tasks. Code is available at https://github.com/qslim/PDF.

Representation learning has been a critical topic in machine learning. In Click-through Rate Prediction, most features are represented as embedding vectors and learned simultaneously with other parameters in the model. With the development of CTR models, feature representation learning has become a trending topic and has been extensively studied by both industrial and academic researchers in recent years. This survey aims at summarizing the feature representation learning in a broader picture and pave the way for future research. To achieve such a goal, we first present a taxonomy of current research methods on feature representation learning following two main issues: (i) which feature to represent and (ii) how to represent these features. Then we give a detailed description of each method regarding these two issues. Finally, the review concludes with a discussion on the future directions of this field.

Graph representation learning nowadays becomes fundamental in analyzing graph-structured data. Inspired by recent success of contrastive methods, in this paper, we propose a novel framework for unsupervised graph representation learning by leveraging a contrastive objective at the node level. Specifically, we generate two graph views by corruption and learn node representations by maximizing the agreement of node representations in these two views. To provide diverse node contexts for the contrastive objective, we propose a hybrid scheme for generating graph views on both structure and attribute levels. Besides, we provide theoretical justification behind our motivation from two perspectives, mutual information and the classical triplet loss. We perform empirical experiments on both transductive and inductive learning tasks using a variety of real-world datasets. Experimental experiments demonstrate that despite its simplicity, our proposed method consistently outperforms existing state-of-the-art methods by large margins. Moreover, our unsupervised method even surpasses its supervised counterparts on transductive tasks, demonstrating its great potential in real-world applications.

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.

Machine learning models will often fail when deployed in an environment with a data distribution that is different than the training distribution. When multiple environments are available during training, many methods exist that learn representations which are invariant across the different distributions, with the hope that these representations will be transportable to unseen domains. In this work, we present a nonparametric strategy for learning invariant representations based on the recently-proposed Nadaraya-Watson (NW) head. The NW head makes a prediction by comparing the learned representations of the query to the elements of a support set that consists of labeled data. We demonstrate that by manipulating the support set, one can encode different causal assumptions. In particular, restricting the support set to a single environment encourages the model to learn invariant features that do not depend on the environment. We present a causally-motivated setup for our modeling and training strategy and validate on three challenging real-world domain generalization tasks in computer vision.

Recently, unsupervised representation learning (URL) has improved the sample efficiency of Reinforcement Learning (RL) by pretraining a model from a large unlabeled dataset. The underlying principle of these methods is to learn temporally predictive representations by predicting future states in the latent space. However, an important challenge of this approach is the representational collapse, where the subspace of the latent representations collapses into a low-dimensional manifold. To address this issue, we propose a novel URL framework that causally predicts future states while increasing the dimension of the latent manifold by decorrelating the features in the latent space. Through extensive empirical studies, we demonstrate that our framework effectively learns predictive representations without collapse, which significantly improves the sample efficiency of state-of-the-art URL methods on the Atari 100k benchmark. The code is available at https://github.com/dojeon-ai/SimTPR.

In this paper, we propose a method to partially mimic natural intelligence for the problem of lifelong learning representations that are compatible. We take the perspective of a learning agent that is interested in recognizing object instances in an open dynamic universe in a way in which any update to its internal feature representation does not render the features in the gallery unusable for visual search. We refer to this learning problem as Compatible Lifelong Learning Representations (CL2R) as it considers compatible representation learning within the lifelong learning paradigm. We identify stationarity as the property that the feature representation is required to hold to achieve compatibility and propose a novel training procedure that encourages local and global stationarity on the learned representation. Due to stationarity, the statistical properties of the learned features do not change over time, making them interoperable with previously learned features. Extensive experiments on standard benchmark datasets show that our CL2R training procedure outperforms alternative baselines and state-of-the-art methods. We also provide novel metrics to specifically evaluate compatible representation learning under catastrophic forgetting in various sequential learning tasks. Code at https://github.com/NiccoBiondi/CompatibleLifelongRepresentation.

Representation learning has become an invaluable approach for learning from symbolic data such as text and graphs. However, while complex symbolic datasets often exhibit a latent hierarchical structure, state-of-the-art methods typically learn embeddings in Euclidean vector spaces, which do not account for this property. For this purpose, we introduce a new approach for learning hierarchical representations of symbolic data by embedding them into hyperbolic space -- or more precisely into an n-dimensional Poincar\'e ball. Due to the underlying hyperbolic geometry, this allows us to learn parsimonious representations of symbolic data by simultaneously capturing hierarchy and similarity. We introduce an efficient algorithm to learn the embeddings based on Riemannian optimization and show experimentally that Poincar\'e embeddings outperform Euclidean embeddings significantly on data with latent hierarchies, both in terms of representation capacity and in terms of generalization ability.

Knowledge distillation (KD) methods compress large models into smaller students with manually-designed student architectures given pre-specified computational cost. This requires several trials to find a viable student, and further repeating the process for each student or computational budget change. We use Neural Architecture Search (NAS) to automatically distill several compressed students with variable cost from a large model. Current works train a single SuperLM consisting of millions of subnetworks with weight-sharing, resulting in interference between subnetworks of different sizes. Our framework AutoDistil addresses above challenges with the following steps: (a) Incorporates inductive bias and heuristics to partition Transformer search space into K compact sub-spaces (K=3 for typical student sizes of base, small and tiny); (b) Trains one SuperLM for each sub-space using task-agnostic objective (e.g., self-attention distillation) with weight-sharing of students; (c) Lightweight search for the optimal student without re-training. Fully task-agnostic training and search allow students to be reused for fine-tuning on any downstream task. Experiments on GLUE benchmark against state-of-the-art KD and NAS methods demonstrate AutoDistil to outperform leading compression techniques with upto 2.7x reduction in computational cost and negligible loss in task performance.

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

In this paper, we propose a recurrent framework for Joint Unsupervised LEarning (JULE) of deep representations and image clusters. In our framework, successive operations in a clustering algorithm are expressed as steps in a recurrent process, stacked on top of representations output by a Convolutional Neural Network (CNN). During training, image clusters and representations are updated jointly: image clustering is conducted in the forward pass, while representation learning in the backward pass. Our key idea behind this framework is that good representations are beneficial to image clustering and clustering results provide supervisory signals to representation learning. By integrating two processes into a single model with a unified weighted triplet loss and optimizing it end-to-end, we can obtain not only more powerful representations, but also more precise image clusters. Extensive experiments show that our method outperforms the state-of-the-art on image clustering across a variety of image datasets. Moreover, the learned representations generalize well when transferred to other tasks.

In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation equivariant, that are equivariant to a novel choice of automorphism group. Message passing neural networks have been shown to be limited in their expressive power and recent approaches to over come this either lack scalability or require structural information to be encoded into the feature space. The general framework presented here overcomes the scalability issues associated with global permutation equivariance by operating more locally on sub-graphs. In addition, through operating on sub-graphs the expressive power of higher-dimensional global permutation equivariant networks is improved; this is due to fact that two non-distinguishable graphs often contain distinguishable sub-graphs. Furthermore, the proposed framework only requires a choice of k-hops for creating ego-network sub-graphs and a choice of representation space to be used for each layer, which makes the method easily applicable across a range of graph based domains. We experimentally validate the method on a range of graph benchmark classification tasks, demonstrating statistically indistinguishable results from the state-of-the-art on six out of seven benchmarks. Further, we demonstrate that the use of local update functions offers a significant improvement in GPU memory over global methods.

We introduce a graph-aware autoencoder ensemble framework, with associated formalisms and tooling, designed to facilitate deep learning for scholarship in the humanities. By composing sub-architectures to produce a model isomorphic to a humanistic domain we maintain interpretability while providing function signatures for each sub-architectural choice, allowing both traditional and computational researchers to collaborate without disrupting established practices. We illustrate a practical application of our approach to a historical study of the American post-Atlantic slave trade, and make several specific technical contributions: a novel hybrid graph-convolutional autoencoder mechanism, batching policies for common graph topologies, and masking techniques for particular use-cases. The effectiveness of the framework for broadening participation of diverse domains is demonstrated by a growing suite of two dozen studies, both collaborations with humanists and established tasks from machine learning literature, spanning a variety of fields and data modalities. We make performance comparisons of several different architectural choices and conclude with an ambitious list of imminent next steps for this research.

Large-scale datasets are essential to modern day deep learning. Advocates argue that understanding these methods requires dataset transparency (e.g. "dataset curation, motivation, composition, collection process, etc..."). However, almost no one has suggested the release of the detailed definitions and visual category examples provided to annotators - information critical to understanding the structure of the annotations present in each dataset. These labels are at the heart of public datasets, yet few datasets include the instructions that were used to generate them. We introduce a new task, Labeling Instruction Generation, to address missing publicly available labeling instructions. In Labeling Instruction Generation, we take a reasonably annotated dataset and: 1) generate a set of examples that are visually representative of each category in the dataset; 2) provide a text label that corresponds to each of the examples. We introduce a framework that requires no model training to solve this task and includes a newly created rapid retrieval system that leverages a large, pre-trained vision and language model. This framework acts as a proxy to human annotators that can help to both generate a final labeling instruction set and evaluate its quality. Our framework generates multiple diverse visual and text representations of dataset categories. The optimized instruction set outperforms our strongest baseline across 5 folds by 7.06 mAP for NuImages and 12.9 mAP for COCO.

Recent progress has been made towards learning invariant or equivariant representations with self-supervised learning. While invariant methods are evaluated on large scale datasets, equivariant ones are evaluated in smaller, more controlled, settings. We aim at bridging the gap between the two in order to learn more diverse representations that are suitable for a wide range of tasks. We start by introducing a dataset called 3DIEBench, consisting of renderings from 3D models over 55 classes and more than 2.5 million images where we have full control on the transformations applied to the objects. We further introduce a predictor architecture based on hypernetworks to learn equivariant representations with no possible collapse to invariance. We introduce SIE (Split Invariant-Equivariant) which combines the hypernetwork-based predictor with representations split in two parts, one invariant, the other equivariant, to learn richer representations. We demonstrate significant performance gains over existing methods on equivariance related tasks from both a qualitative and quantitative point of view. We further analyze our introduced predictor and show how it steers the learned latent space. We hope that both our introduced dataset and approach will enable learning richer representations without supervision in more complex scenarios. Code and data are available at https://github.com/facebookresearch/SIE.

In this paper, we address the problem of generalized category discovery (GCD), \ie, given a set of images where part of them are labelled and the rest are not, the task is to automatically cluster the images in the unlabelled data, leveraging the information from the labelled data, while the unlabelled data contain images from the labelled classes and also new ones. GCD is similar to semi-supervised learning (SSL) but is more realistic and challenging, as SSL assumes all the unlabelled images are from the same classes as the labelled ones. We also do not assume the class number in the unlabelled data is known a-priori, making the GCD problem even harder. To tackle the problem of GCD without knowing the class number, we propose an EM-like framework that alternates between representation learning and class number estimation. We propose a semi-supervised variant of the Gaussian Mixture Model (GMM) with a stochastic splitting and merging mechanism to dynamically determine the prototypes by examining the cluster compactness and separability. With these prototypes, we leverage prototypical contrastive learning for representation learning on the partially labelled data subject to the constraints imposed by the labelled data. Our framework alternates between these two steps until convergence. The cluster assignment for an unlabelled instance can then be retrieved by identifying its nearest prototype. We comprehensively evaluate our framework on both generic image classification datasets and challenging fine-grained object recognition datasets, achieving state-of-the-art performance.

We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models. Our code is available at: https://github.com/tianyu139/meaning-as-trajectories

Recently, webly supervised learning (WSL) has been studied to leverage numerous and accessible data from the Internet. Most existing methods focus on learning noise-robust models from web images while neglecting the performance drop caused by the differences between web domain and real-world domain. However, only by tackling the performance gap above can we fully exploit the practical value of web datasets. To this end, we propose a Few-shot guided Prototypical (FoPro) representation learning method, which only needs a few labeled examples from reality and can significantly improve the performance in the real-world domain. Specifically, we initialize each class center with few-shot real-world data as the ``realistic" prototype. Then, the intra-class distance between web instances and ``realistic" prototypes is narrowed by contrastive learning. Finally, we measure image-prototype distance with a learnable metric. Prototypes are polished by adjacent high-quality web images and involved in removing distant out-of-distribution samples. In experiments, FoPro is trained on web datasets with a few real-world examples guided and evaluated on real-world datasets. Our method achieves the state-of-the-art performance on three fine-grained datasets and two large-scale datasets. Compared with existing WSL methods under the same few-shot settings, FoPro still excels in real-world generalization. Code is available at https://github.com/yuleiqin/fopro.

Training deep networks requires various design decisions regarding for instance their architecture, data augmentation, or optimization. In this work, we find these training variations to result in networks learning unique feature sets from the data. Using public model libraries comprising thousands of models trained on canonical datasets like ImageNet, we observe that for arbitrary pairings of pretrained models, one model extracts significant data context unavailable in the other -- independent of overall performance. Given any arbitrary pairing of pretrained models and no external rankings (such as separate test sets, e.g. due to data privacy), we investigate if it is possible to transfer such "complementary" knowledge from one model to another without performance degradation -- a task made particularly difficult as additional knowledge can be contained in stronger, equiperformant or weaker models. Yet facilitating robust transfer in scenarios agnostic to pretrained model pairings would unlock auxiliary gains and knowledge fusion from any model repository without restrictions on model and problem specifics - including from weaker, lower-performance models. This work therefore provides an initial, in-depth exploration on the viability of such general-purpose knowledge transfer. Across large-scale experiments, we first reveal the shortcomings of standard knowledge distillation techniques, and then propose a much more general extension through data partitioning for successful transfer between nearly all pretrained models, which we show can also be done unsupervised. Finally, we assess both the scalability and impact of fundamental model properties on successful model-agnostic knowledge transfer.

We study the ability of foundation models to learn representations for classification that are transferable to new, unseen classes. Recent results in the literature show that representations learned by a single classifier over many classes are competitive on few-shot learning problems with representations learned by special-purpose algorithms designed for such problems. In this paper we provide an explanation for this behavior based on the recently observed phenomenon that the features learned by overparameterized classification networks show an interesting clustering property, called neural collapse. We demonstrate both theoretically and empirically that neural collapse generalizes to new samples from the training classes, and -- more importantly -- to new classes as well, allowing foundation models to provide feature maps that work well in transfer learning and, specifically, in the few-shot setting.

Various parameter-efficient fine-tuning (PEFT) techniques have been proposed to enable computationally efficient fine-tuning while maintaining model performance. However, existing PEFT methods are still limited by the growing number of trainable parameters with the rapid deployment of Large Language Models (LLMs). To address this challenge, we present LoRETTA, an ultra-parameter-efficient framework that significantly reduces trainable parameters through tensor-train decomposition. Specifically, we propose two methods, named {LoRETTA}_{adp} and {LoRETTA}_{rep}. The former employs tensorized adapters, offering a high-performance yet lightweight approach for the fine-tuning of LLMs. The latter emphasizes fine-tuning via weight parameterization with a set of small tensor factors. LoRETTA achieves comparable or better performance than most widely used PEFT methods with up to 100times fewer parameters on the LLaMA-2-7B models. Furthermore, empirical results demonstrate that the proposed method effectively improves training efficiency, enjoys better multi-task learning performance, and enhances the anti-overfitting capability. Plug-and-play codes built upon the Huggingface framework and PEFT library will be released.

This work studies discrete diffusion probabilistic models with applications to natural language generation. We derive an alternative yet equivalent formulation of the sampling from discrete diffusion processes and leverage this insight to develop a family of reparameterized discrete diffusion models. The derived generic framework is highly flexible, offers a fresh perspective of the generation process in discrete diffusion models, and features more effective training and decoding techniques. We conduct extensive experiments to evaluate the text generation capability of our model, demonstrating significant improvements over existing diffusion models.

This paper presents EasyRAG, a simple, lightweight, and efficient retrieval-augmented generation framework for automated network operations. Our framework has three advantages. The first is accurate question answering. We designed a straightforward RAG scheme based on (1) a specific data processing workflow (2) dual-route sparse retrieval for coarse ranking (3) LLM Reranker for reranking (4) LLM answer generation and optimization. This approach achieved first place in the GLM4 track in the preliminary round and second place in the GLM4 track in the semifinals. The second is simple deployment. Our method primarily consists of BM25 retrieval and BGE-reranker reranking, requiring no fine-tuning of any models, occupying minimal VRAM, easy to deploy, and highly scalable; we provide a flexible code library with various search and generation strategies, facilitating custom process implementation. The last one is efficient inference. We designed an efficient inference acceleration scheme for the entire coarse ranking, reranking, and generation process that significantly reduces the inference latency of RAG while maintaining a good level of accuracy; each acceleration scheme can be plug-and-play into any component of the RAG process, consistently enhancing the efficiency of the RAG system. Our code and data are released at https://github.com/BUAADreamer/EasyRAG.

While multitask representation learning has become a popular approach in reinforcement learning (RL) to boost the sample efficiency, the theoretical understanding of why and how it works is still limited. Most previous analytical works could only assume that the representation function is already known to the agent or from linear function class, since analyzing general function class representation encounters non-trivial technical obstacles such as generalization guarantee, formulation of confidence bound in abstract function space, etc. However, linear-case analysis heavily relies on the particularity of linear function class, while real-world practice usually adopts general non-linear representation functions like neural networks. This significantly reduces its applicability. In this work, we extend the analysis to general function class representations. Specifically, we consider an agent playing M contextual bandits (or MDPs) concurrently and extracting a shared representation function phi from a specific function class Phi using our proposed Generalized Functional Upper Confidence Bound algorithm (GFUCB). We theoretically validate the benefit of multitask representation learning within general function class for bandits and linear MDP for the first time. Lastly, we conduct experiments to demonstrate the effectiveness of our algorithm with neural net representation.

Embedding knowledge graphs (KGs) into continuous vector spaces is a focus of current research. Early works performed this task via simple models developed over KG triples. Recent attempts focused on either designing more complicated triple scoring models, or incorporating extra information beyond triples. This paper, by contrast, investigates the potential of using very simple constraints to improve KG embedding. We examine non-negativity constraints on entity representations and approximate entailment constraints on relation representations. The former help to learn compact and interpretable representations for entities. The latter further encode regularities of logical entailment between relations into their distributed representations. These constraints impose prior beliefs upon the structure of the embedding space, without negative impacts on efficiency or scalability. Evaluation on WordNet, Freebase, and DBpedia shows that our approach is simple yet surprisingly effective, significantly and consistently outperforming competitive baselines. The constraints imposed indeed improve model interpretability, leading to a substantially increased structuring of the embedding space. Code and data are available at https://github.com/iieir-km/ComplEx-NNE_AER.

We present a systematic investigation of Multi-modal Retrieval Augmented Multi-modal Generation (M^2RAG), a novel task that enables foundation models to process multi-modal web content and generate multi-modal responses, which exhibits better information density and readability. Despite its potential impact, M^2RAG remains understudied, lacking comprehensive analysis and high-quality data resources. To address this gap, we establish a comprehensive benchmark through a rigorous data curation pipeline, and employ text-modal metrics and multi-modal metrics based on foundation models for evaluation. We further propose several strategies for foundation models to process M^2RAG effectively and construct a training set by filtering high-quality samples using designed metrics. Our extensive experiments demonstrate the reliability of our proposed metrics, a landscape of model performance within our designed strategies, and show that our fine-tuned 7B-8B models outperform the state-of-the-art GPT-4o model. Additionally, we perform fine-grained analyses across diverse domains and validate the effectiveness of our designs in data curation pipeline. All resources, including codes, datasets, and model weights, will be publicly released.

Heterogeneous graph learning aims to capture complex relationships and diverse relational semantics among entities in a heterogeneous graph to obtain meaningful representations for nodes and edges. Recent advancements in heterogeneous graph neural networks (HGNNs) have achieved state-of-the-art performance by considering relation heterogeneity and using specialized message functions and aggregation rules. However, existing frameworks for heterogeneous graph learning have limitations in generalizing across diverse heterogeneous graph datasets. Most of these frameworks follow the "pre-train" and "fine-tune" paradigm on the same dataset, which restricts their capacity to adapt to new and unseen data. This raises the question: "Can we generalize heterogeneous graph models to be well-adapted to diverse downstream learning tasks with distribution shifts in both node token sets and relation type heterogeneity?'' To tackle those challenges, we propose HiGPT, a general large graph model with Heterogeneous graph instruction-tuning paradigm. Our framework enables learning from arbitrary heterogeneous graphs without the need for any fine-tuning process from downstream datasets. To handle distribution shifts in heterogeneity, we introduce an in-context heterogeneous graph tokenizer that captures semantic relationships in different heterogeneous graphs, facilitating model adaptation. We incorporate a large corpus of heterogeneity-aware graph instructions into our HiGPT, enabling the model to effectively comprehend complex relation heterogeneity and distinguish between various types of graph tokens. Furthermore, we introduce the Mixture-of-Thought (MoT) instruction augmentation paradigm to mitigate data scarcity by generating diverse and informative instructions. Through comprehensive evaluations, our proposed framework demonstrates exceptional performance in terms of generalization performance.

As language models scale up, it becomes increasingly expensive to verify research ideas because conclusions on small models do not trivially transfer to large ones. A possible solution is to establish a generic system that directly predicts some metrics for large models solely based on the results and hyperparameters from small models. Existing methods based on scaling laws require hyperparameter search on the largest models, which is impractical with limited resources. We address this issue by presenting our discoveries indicating that Maximal Update parametrization (Mup) enables accurate fitting of scaling laws for hyperparameters close to common loss basins, without any search. Thus, different models can be directly compared on large scales with loss prediction even before the training starts. We propose a new paradigm as a first step towards reliable academic research for any model scale without heavy computation. Code is publicly available at https://github.com/cofe-ai/Mu-scaling.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

A feature-based model explanation denotes how much each input feature contributes to a model's output for a given data point. As the number of proposed explanation functions grows, we lack quantitative evaluation criteria to help practitioners know when to use which explanation function. This paper proposes quantitative evaluation criteria for feature-based explanations: low sensitivity, high faithfulness, and low complexity. We devise a framework for aggregating explanation functions. We develop a procedure for learning an aggregate explanation function with lower complexity and then derive a new aggregate Shapley value explanation function that minimizes sensitivity.

Deep learning has proven itself as a successful set of models for learning useful semantic representations of data. These, however, are mostly implicitly learned as part of a classification task. In this paper we propose the triplet network model, which aims to learn useful representations by distance comparisons. A similar model was defined by Wang et al. (2014), tailor made for learning a ranking for image information retrieval. Here we demonstrate using various datasets that our model learns a better representation than that of its immediate competitor, the Siamese network. We also discuss future possible usage as a framework for unsupervised learning.

Self-supervised representation learning~(SSRL) has advanced considerably by exploiting the transformation invariance assumption under artificially designed data augmentations. While augmentation-based SSRL algorithms push the boundaries of performance in computer vision and natural language processing, they are often not directly applicable to other data modalities, and can conflict with application-specific data augmentation constraints. This paper presents an SSRL approach that can be applied to any data modality and network architecture because it does not rely on augmentations or masking. Specifically, we show that high-quality data representations can be learned by reconstructing random data projections. We evaluate the proposed approach on a wide range of representation learning tasks that span diverse modalities and real-world applications. We show that it outperforms multiple state-of-the-art SSRL baselines. Due to its wide applicability and strong empirical results, we argue that learning from randomness is a fruitful research direction worthy of attention and further study.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

We propose a categorical semantics of gradient-based machine learning algorithms in terms of lenses, parametrised maps, and reverse derivative categories. This foundation provides a powerful explanatory and unifying framework: it encompasses a variety of gradient descent algorithms such as ADAM, AdaGrad, and Nesterov momentum, as well as a variety of loss functions such as as MSE and Softmax cross-entropy, shedding new light on their similarities and differences. Our approach to gradient-based learning has examples generalising beyond the familiar continuous domains (modelled in categories of smooth maps) and can be realized in the discrete setting of boolean circuits. Finally, we demonstrate the practical significance of our framework with an implementation in Python.

We consider learning representations of entities and relations in KBs using the neural-embedding approach. We show that most existing models, including NTN (Socher et al., 2013) and TransE (Bordes et al., 2013b), can be generalized under a unified learning framework, where entities are low-dimensional vectors learned from a neural network and relations are bilinear and/or linear mapping functions. Under this framework, we compare a variety of embedding models on the link prediction task. We show that a simple bilinear formulation achieves new state-of-the-art results for the task (achieving a top-10 accuracy of 73.2% vs. 54.7% by TransE on Freebase). Furthermore, we introduce a novel approach that utilizes the learned relation embeddings to mine logical rules such as "BornInCity(a,b) and CityInCountry(b,c) => Nationality(a,c)". We find that embeddings learned from the bilinear objective are particularly good at capturing relational semantics and that the composition of relations is characterized by matrix multiplication. More interestingly, we demonstrate that our embedding-based rule extraction approach successfully outperforms a state-of-the-art confidence-based rule mining approach in mining Horn rules that involve compositional reasoning.

The capability to learn latent representations plays a key role in the effectiveness of recent machine learning methods. An active frontier in representation learning is understanding representations for combinatorial structures which may not admit well-behaved local neighborhoods or distance functions. For example, for polygons, slightly perturbing vertex locations might lead to significant changes in their combinatorial structure and may even lead to invalid polygons. In this paper, we investigate representations to capture the underlying combinatorial structures of polygons. Specifically, we study the open problem of Visibility Reconstruction: Given a visibility graph G, construct a polygon P whose visibility graph is G. We introduce VisDiff, a novel diffusion-based approach to reconstruct a polygon from its given visibility graph G. Our method first estimates the signed distance function (SDF) of P from G. Afterwards, it extracts ordered vertex locations that have the pairwise visibility relationship given by the edges of G. Our main insight is that going through the SDF significantly improves learning for reconstruction. In order to train VisDiff, we make two main contributions: (1) We design novel loss components for computing the visibility in a differentiable manner and (2) create a carefully curated dataset. We use this dataset to benchmark our method and achieve 21% improvement in F1-Score over standard methods. We also demonstrate effective generalization to out-of-distribution polygon types and show that learning a generative model allows us to sample the set of polygons with a given visibility graph. Finally, we extend our method to the related combinatorial problem of reconstruction from a triangulation. We achieve 95% classification accuracy of triangulation edges and a 4% improvement in Chamfer distance compared to current architectures.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

When selecting data for training large-scale models, standard practice is to filter for examples that match human notions of data quality. Such filtering yields qualitatively clean datapoints that intuitively should improve model behavior. However, in practice the opposite can often happen: we find that selecting according to similarity with "high quality" data sources may not increase (and can even hurt) performance compared to randomly selecting data. To develop better methods for selecting data, we start by framing dataset selection as an optimization problem that we can directly solve for: given target tasks, a learning algorithm, and candidate data, select the subset that maximizes model performance. This framework thus avoids handpicked notions of data quality, and instead models explicitly how the learning process uses train datapoints to predict on the target tasks. Our resulting method greatly improves language model (LM) performance on both pre-specified tasks and previously unseen tasks. Specifically, choosing target tasks representative of standard LM problems and evaluating on diverse held-out benchmarks, our selected datasets provide a 2x compute multiplier over baseline methods.

Integer sequences are of central importance to the modeling of concepts admitting complete finitary descriptions. We introduce a novel view on the learning of such concepts and lay down a set of benchmarking tasks aimed at conceptual understanding by machine learning models. These tasks indirectly assess model ability to abstract, and challenge them to reason both interpolatively and extrapolatively from the knowledge gained by observing representative examples. To further aid research in knowledge representation and reasoning, we present FACT, the Finitary Abstraction Comprehension Toolkit. The toolkit surrounds a large dataset of integer sequences comprising both organic and synthetic entries, a library for data pre-processing and generation, a set of model performance evaluation tools, and a collection of baseline model implementations, enabling the making of the future advancements with ease.

Model-Agnostic Meta-Learning (MAML) has become increasingly popular for training models that can quickly adapt to new tasks via one or few stochastic gradient descent steps. However, the MAML objective is significantly more difficult to optimize compared to standard non-adaptive learning (NAL), and little is understood about how much MAML improves over NAL in terms of the fast adaptability of their solutions in various scenarios. We analytically address this issue in a linear regression setting consisting of a mixture of easy and hard tasks, where hardness is related to the rate that gradient descent converges on the task. Specifically, we prove that in order for MAML to achieve substantial gain over NAL, (i) there must be some discrepancy in hardness among the tasks, and (ii) the optimal solutions of the hard tasks must be closely packed with the center far from the center of the easy tasks optimal solutions. We also give numerical and analytical results suggesting that these insights apply to two-layer neural networks. Finally, we provide few-shot image classification experiments that support our insights for when MAML should be used and emphasize the importance of training MAML on hard tasks in practice.

Zero-shot learning has gained popularity due to its potential to scale recognition models without requiring additional training data. This is usually achieved by associating categories with their semantic information like attributes. However, we believe that the potential offered by this paradigm is not yet fully exploited. In this work, we propose to utilize the structure of the space spanned by the attributes using a set of relations. We devise objective functions to preserve these relations in the embedding space, thereby inducing semanticity to the embedding space. Through extensive experimental evaluation on five benchmark datasets, we demonstrate that inducing semanticity to the embedding space is beneficial for zero-shot learning. The proposed approach outperforms the state-of-the-art on the standard zero-shot setting as well as the more realistic generalized zero-shot setting. We also demonstrate how the proposed approach can be useful for making approximate semantic inferences about an image belonging to a category for which attribute information is not available.

Representation learning on heterogeneous graphs aims to obtain meaningful node representations to facilitate various downstream tasks, such as node classification and link prediction. Existing heterogeneous graph learning methods are primarily developed by following the propagation mechanism of node representations. There are few efforts on studying the role of relations for improving the learning of more fine-grained node representations. Indeed, it is important to collaboratively learn the semantic representations of relations and discern node representations with respect to different relation types. To this end, in this paper, we propose a novel Relation-aware Heterogeneous Graph Neural Network, namely R-HGNN, to learn node representations on heterogeneous graphs at a fine-grained level by considering relation-aware characteristics. Specifically, a dedicated graph convolution component is first designed to learn unique node representations from each relation-specific graph separately. Then, a cross-relation message passing module is developed to improve the interactions of node representations across different relations. Also, the relation representations are learned in a layer-wise manner to capture relation semantics, which are used to guide the node representation learning process. Moreover, a semantic fusing module is presented to aggregate relation-aware node representations into a compact representation with the learned relation representations. Finally, we conduct extensive experiments on a variety of graph learning tasks, and experimental results demonstrate that our approach consistently outperforms existing methods among all the tasks.

Multimodal Attributed Graphs (MAGs) are ubiquitous in real-world applications, encompassing extensive knowledge through multimodal attributes attached to nodes (e.g., texts and images) and topological structure representing node interactions. Despite its potential to advance diverse research fields like social networks and e-commerce, MAG representation learning (MAGRL) remains underexplored due to the lack of standardized datasets and evaluation frameworks. In this paper, we first propose MAGB, a comprehensive MAG benchmark dataset, featuring curated graphs from various domains with both textual and visual attributes. Based on MAGB dataset, we further systematically evaluate two mainstream MAGRL paradigms: GNN-as-Predictor, which integrates multimodal attributes via Graph Neural Networks (GNNs), and VLM-as-Predictor, which harnesses Vision Language Models (VLMs) for zero-shot reasoning. Extensive experiments on MAGB reveal following critical insights: (i) Modality significances fluctuate drastically with specific domain characteristics. (ii) Multimodal embeddings can elevate the performance ceiling of GNNs. However, intrinsic biases among modalities may impede effective training, particularly in low-data scenarios. (iii) VLMs are highly effective at generating multimodal embeddings that alleviate the imbalance between textual and visual attributes. These discoveries, which illuminate the synergy between multimodal attributes and graph topologies, contribute to reliable benchmarks, paving the way for future MAG research. The MAGB dataset and evaluation pipeline are publicly available at https://github.com/sktsherlock/MAGB.

Low-precision formats such as float8 have been introduced in machine learning accelerated hardware to improve computational efficiency for large language models training and inference. Nevertheless, adoption by the ML community has been slowed down by the complex, and sometimes brittle, techniques required to match higher precision training accuracy. In this work, we present Scalify, a end-to-end scale propagation paradigm for computational graphs, generalizing and formalizing existing tensor scaling methods. Experiment results show that Scalify supports out-of-the-box float8 matrix multiplication and gradients representation, as well as float16 optimizer state storage. Our JAX implementation of Scalify is open-sourced at https://github.com/graphcore-research/jax-scalify

With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques, feature engineering methods, and model selection algorithms. Through a conversational interface, users can specify their requirements, constraints, and evaluation metrics. Throughout the process, AutoML-GPT employs advanced techniques for hyperparameter optimization and model selection, ensuring that the resulting model achieves optimal performance. The system effectively manages the complexity of the machine learning pipeline, guiding users towards the best choices without requiring deep domain knowledge. Through our experimental results on diverse datasets, we have demonstrated that AutoML-GPT significantly reduces the time and effort required for machine learning tasks. Its ability to leverage the vast knowledge encoded in large language models enables it to provide valuable insights, identify potential pitfalls, and suggest effective solutions to common challenges faced during model training.

Class-agnostic counting methods enumerate objects of an arbitrary class, providing tremendous utility in many fields. Prior works have limited usefulness as they require either a set of examples of the type to be counted or that the query image contains only a single type of object. A significant factor in these shortcomings is the lack of a dataset to properly address counting in settings with more than one kind of object present. To address these issues, we propose the first Multi-class, Class-Agnostic Counting dataset (MCAC) and A Blind Counter (ABC123), a method that can count multiple types of objects simultaneously without using examples of type during training or inference. ABC123 introduces a new paradigm where instead of requiring exemplars to guide the enumeration, examples are found after the counting stage to help a user understand the generated outputs. We show that ABC123 outperforms contemporary methods on MCAC without needing human in-the-loop annotations. We also show that this performance transfers to FSC-147, the standard class-agnostic counting dataset. MCAC is available at MCAC.active.vision and ABC123 is available at ABC123.active.vision.

We present a new method of self-supervised learning and knowledge distillation based on the multi-views and multi-representations (MV-MR). The MV-MR is based on the maximization of dependence between learnable embeddings from augmented and non-augmented views, jointly with the maximization of dependence between learnable embeddings from augmented view and multiple non-learnable representations from non-augmented view. We show that the proposed method can be used for efficient self-supervised classification and model-agnostic knowledge distillation. Unlike other self-supervised techniques, our approach does not use any contrastive learning, clustering, or stop gradients. MV-MR is a generic framework allowing the incorporation of constraints on the learnable embeddings via the usage of image multi-representations as regularizers. Along this line, knowledge distillation is considered a particular case of such a regularization. MV-MR provides the state-of-the-art performance on the STL10 and ImageNet-1K datasets among non-contrastive and clustering-free methods. We show that a lower complexity ResNet50 model pretrained using proposed knowledge distillation based on the CLIP ViT model achieves state-of-the-art performance on STL10 linear evaluation. The code is available at: https://github.com/vkinakh/mv-mr

Prediction tasks over nodes and edges in networks require careful effort in engineering features used by learning algorithms. Recent research in the broader field of representation learning has led to significant progress in automating prediction by learning the features themselves. However, present feature learning approaches are not expressive enough to capture the diversity of connectivity patterns observed in networks. Here we propose node2vec, an algorithmic framework for learning continuous feature representations for nodes in networks. In node2vec, we learn a mapping of nodes to a low-dimensional space of features that maximizes the likelihood of preserving network neighborhoods of nodes. We define a flexible notion of a node's network neighborhood and design a biased random walk procedure, which efficiently explores diverse neighborhoods. Our algorithm generalizes prior work which is based on rigid notions of network neighborhoods, and we argue that the added flexibility in exploring neighborhoods is the key to learning richer representations. We demonstrate the efficacy of node2vec over existing state-of-the-art techniques on multi-label classification and link prediction in several real-world networks from diverse domains. Taken together, our work represents a new way for efficiently learning state-of-the-art task-independent representations in complex networks.

Current diffusion or flow-based generative models for 3D shapes divide to two: distilling pre-trained 2D image diffusion models, and training directly on 3D shapes. When training a diffusion or flow models on 3D shapes a crucial design choice is the shape representation. An effective shape representation needs to adhere three design principles: it should allow an efficient conversion of large 3D datasets to the representation form; it should provide a good tradeoff of approximation power versus number of parameters; and it should have a simple tensorial form that is compatible with existing powerful neural architectures. While standard 3D shape representations such as volumetric grids and point clouds do not adhere to all these principles simultaneously, we advocate in this paper a new representation that does. We introduce Mosaic-SDF (M-SDF): a simple 3D shape representation that approximates the Signed Distance Function (SDF) of a given shape by using a set of local grids spread near the shape's boundary. The M-SDF representation is fast to compute for each shape individually making it readily parallelizable; it is parameter efficient as it only covers the space around the shape's boundary; and it has a simple matrix form, compatible with Transformer-based architectures. We demonstrate the efficacy of the M-SDF representation by using it to train a 3D generative flow model including class-conditioned generation with the 3D Warehouse dataset, and text-to-3D generation using a dataset of about 600k caption-shape pairs.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

Learned representations are a central component in modern ML systems, serving a multitude of downstream tasks. When training such representations, it is often the case that computational and statistical constraints for each downstream task are unknown. In this context rigid, fixed capacity representations can be either over or under-accommodating to the task at hand. This leads us to ask: can we design a flexible representation that can adapt to multiple downstream tasks with varying computational resources? Our main contribution is Matryoshka Representation Learning (MRL) which encodes information at different granularities and allows a single embedding to adapt to the computational constraints of downstream tasks. MRL minimally modifies existing representation learning pipelines and imposes no additional cost during inference and deployment. MRL learns coarse-to-fine representations that are at least as accurate and rich as independently trained low-dimensional representations. The flexibility within the learned Matryoshka Representations offer: (a) up to 14x smaller embedding size for ImageNet-1K classification at the same level of accuracy; (b) up to 14x real-world speed-ups for large-scale retrieval on ImageNet-1K and 4K; and (c) up to 2% accuracy improvements for long-tail few-shot classification, all while being as robust as the original representations. Finally, we show that MRL extends seamlessly to web-scale datasets (ImageNet, JFT) across various modalities -- vision (ViT, ResNet), vision + language (ALIGN) and language (BERT). MRL code and pretrained models are open-sourced at https://github.com/RAIVNLab/MRL.

Unsupervised domain translation (UDT) aims to find functions that convert samples from one domain (e.g., sketches) to another domain (e.g., photos) without changing the high-level semantic meaning (also referred to as ``content''). The translation functions are often sought by probability distribution matching of the transformed source domain and target domain. CycleGAN stands as arguably the most representative approach among this line of work. However, it was noticed in the literature that CycleGAN and variants could fail to identify the desired translation functions and produce content-misaligned translations. This limitation arises due to the presence of multiple translation functions -- referred to as ``measure-preserving automorphism" (MPA) -- in the solution space of the learning criteria. Despite awareness of such identifiability issues, solutions have remained elusive. This study delves into the core identifiability inquiry and introduces an MPA elimination theory. Our analysis shows that MPA is unlikely to exist, if multiple pairs of diverse cross-domain conditional distributions are matched by the learning function. Our theory leads to a UDT learner using distribution matching over auxiliary variable-induced subsets of the domains -- other than over the entire data domains as in the classical approaches. The proposed framework is the first to rigorously establish translation identifiability under reasonable UDT settings, to our best knowledge. Experiments corroborate with our theoretical claims.

Relational pooling is a framework for building more expressive and permutation-invariant graph neural networks. However, there is limited understanding of the exact enhancement in the expressivity of RP and its connection with the Weisfeiler Lehman hierarchy. Starting from RP, we propose to explicitly assign labels to nodes as additional features to improve expressive power of message passing neural networks. The method is then extended to higher dimensional WL, leading to a novel k,l-WL algorithm, a more general framework than k-WL. Theoretically, we analyze the expressivity of k,l-WL with respect to k and l and unifies it with a great number of subgraph GNNs. Complexity reduction methods are also systematically discussed to build powerful and practical k,l-GNN instances. We theoretically and experimentally prove that our method is universally compatible and capable of improving the expressivity of any base GNN model. Our k,l-GNNs achieve superior performance on many synthetic and real-world datasets, which verifies the effectiveness of our framework.

Dimensionality reduction methods are unsupervised approaches which learn low-dimensional spaces where some properties of the initial space, typically the notion of "neighborhood", are preserved. Such methods usually require propagation on large k-NN graphs or complicated optimization solvers. On the other hand, self-supervised learning approaches, typically used to learn representations from scratch, rely on simple and more scalable frameworks for learning. In this paper, we propose TLDR, a dimensionality reduction method for generic input spaces that is porting the recent self-supervised learning framework of Zbontar et al. (2021) to the specific task of dimensionality reduction, over arbitrary representations. We propose to use nearest neighbors to build pairs from a training set and a redundancy reduction loss to learn an encoder that produces representations invariant across such pairs. TLDR is a method that is simple, easy to train, and of broad applicability; it consists of an offline nearest neighbor computation step that can be highly approximated, and a straightforward learning process. Aiming for scalability, we focus on improving linear dimensionality reduction, and show consistent gains on image and document retrieval tasks, e.g. gaining +4% mAP over PCA on ROxford for GeM- AP, improving the performance of DINO on ImageNet or retaining it with a 10x compression.

This paper presents FedX, an unsupervised federated learning framework. Our model learns unbiased representation from decentralized and heterogeneous local data. It employs a two-sided knowledge distillation with contrastive learning as a core component, allowing the federated system to function without requiring clients to share any data features. Furthermore, its adaptable architecture can be used as an add-on module for existing unsupervised algorithms in federated settings. Experiments show that our model improves performance significantly (1.58--5.52pp) on five unsupervised algorithms.

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize adjacency matrix representations, this work revisits an alternative approach that represents graphs as sequences of node set and edge set. We advocate for this approach due to its efficient encoding of graphs and propose a novel representation. Based on this representation, we introduce the Graph Generative Pre-trained Transformer (G2PT), an auto-regressive model that learns graph structures via next-token prediction. To further exploit G2PT's capabilities as a general-purpose foundation model, we explore fine-tuning strategies for two downstream applications: goal-oriented generation and graph property prediction. We conduct extensive experiments across multiple datasets. Results indicate that G2PT achieves superior generative performance on both generic graph and molecule datasets. Furthermore, G2PT exhibits strong adaptability and versatility in downstream tasks from molecular design to property prediction.

Set representation has become ubiquitous in deep learning for modeling the inductive bias of neural networks that are insensitive to the input order. DeepSets is the most widely used neural network architecture for set representation. It involves embedding each set element into a latent space with dimension L, followed by a sum pooling to obtain a whole-set embedding, and finally mapping the whole-set embedding to the output. In this work, we investigate the impact of the dimension L on the expressive power of DeepSets. Previous analyses either oversimplified high-dimensional features to be one-dimensional features or were limited to analytic activations, thereby diverging from practical use or resulting in L that grows exponentially with the set size N and feature dimension D. To investigate the minimal value of L that achieves sufficient expressive power, we present two set-element embedding layers: (a) linear + power activation (LP) and (b) linear + exponential activations (LE). We demonstrate that L being poly(N, D) is sufficient for set representation using both embedding layers. We also provide a lower bound of L for the LP embedding layer. Furthermore, we extend our results to permutation-equivariant set functions and the complex field.

In deep learning, performance is strongly affected by the choice of architecture and hyperparameters. While there has been extensive work on automatic hyperparameter optimization for simple spaces, complex spaces such as the space of deep architectures remain largely unexplored. As a result, the choice of architecture is done manually by the human expert through a slow trial and error process guided mainly by intuition. In this paper we describe a framework for automatically designing and training deep models. We propose an extensible and modular language that allows the human expert to compactly represent complex search spaces over architectures and their hyperparameters. The resulting search spaces are tree-structured and therefore easy to traverse. Models can be automatically compiled to computational graphs once values for all hyperparameters have been chosen. We can leverage the structure of the search space to introduce different model search algorithms, such as random search, Monte Carlo tree search (MCTS), and sequential model-based optimization (SMBO). We present experiments comparing the different algorithms on CIFAR-10 and show that MCTS and SMBO outperform random search. In addition, these experiments show that our framework can be used effectively for model discovery, as it is possible to describe expressive search spaces and discover competitive models without much effort from the human expert. Code for our framework and experiments has been made publicly available.

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being local, global or relative. The prior GTs are constrained to small graphs with a few hundred nodes, here we propose the first architecture with a complexity linear in the number of nodes and edges O(N+E) by decoupling the local real-edge aggregation from the fully-connected Transformer. We argue that this decoupling does not negatively affect the expressivity, with our architecture being a universal function approximator on graphs. Our GPS recipe consists of choosing 3 main ingredients: (i) positional/structural encoding, (ii) local message-passing mechanism, and (iii) global attention mechanism. We provide a modular framework GraphGPS that supports multiple types of encodings and that provides efficiency and scalability both in small and large graphs. We test our architecture on 16 benchmarks and show highly competitive results in all of them, show-casing the empirical benefits gained by the modularity and the combination of different strategies.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

We introduce SymbolicAI, a versatile and modular framework employing a logic-based approach to concept learning and flow management in generative processes. SymbolicAI enables the seamless integration of generative models with a diverse range of solvers by treating large language models (LLMs) as semantic parsers that execute tasks based on both natural and formal language instructions, thus bridging the gap between symbolic reasoning and generative AI. We leverage probabilistic programming principles to tackle complex tasks, and utilize differentiable and classical programming paradigms with their respective strengths. The framework introduces a set of polymorphic, compositional, and self-referential operations for data stream manipulation, aligning LLM outputs with user objectives. As a result, we can transition between the capabilities of various foundation models endowed with zero- and few-shot learning capabilities and specialized, fine-tuned models or solvers proficient in addressing specific problems. In turn, the framework facilitates the creation and evaluation of explainable computational graphs. We conclude by introducing a quality measure and its empirical score for evaluating these computational graphs, and propose a benchmark that compares various state-of-the-art LLMs across a set of complex workflows. We refer to the empirical score as the "Vector Embedding for Relational Trajectory Evaluation through Cross-similarity", or VERTEX score for short. The framework codebase and benchmark are linked below.

Hyperbolic embeddings offer excellent quality with few dimensions when embedding hierarchical data structures like synonym or type hierarchies. Given a tree, we give a combinatorial construction that embeds the tree in hyperbolic space with arbitrarily low distortion without using optimization. On WordNet, our combinatorial embedding obtains a mean-average-precision of 0.989 with only two dimensions, while Nickel et al.'s recent construction obtains 0.87 using 200 dimensions. We provide upper and lower bounds that allow us to characterize the precision-dimensionality tradeoff inherent in any hyperbolic embedding. To embed general metric spaces, we propose a hyperbolic generalization of multidimensional scaling (h-MDS). We show how to perform exact recovery of hyperbolic points from distances, provide a perturbation analysis, and give a recovery result that allows us to reduce dimensionality. The h-MDS approach offers consistently low distortion even with few dimensions across several datasets. Finally, we extract lessons from the algorithms and theory above to design a PyTorch-based implementation that can handle incomplete information and is scalable.

Contrastive learning, a prominent approach to representation learning, traditionally assumes positive pairs are closely related samples (the same image or class) and negative pairs are distinct samples. We challenge this assumption by proposing to learn from arbitrary pairs, allowing any pair of samples to be positive within our framework.The primary challenge of the proposed approach lies in applying contrastive learning to disparate pairs which are semantically distant. Motivated by the discovery that SimCLR can separate given arbitrary pairs (e.g., garter snake and table lamp) in a subspace, we propose a feature filter in the condition of class pairs that creates the requisite subspaces by gate vectors selectively activating or deactivating dimensions. This filter can be optimized through gradient descent within a conventional contrastive learning mechanism. We present Hydra, a universal contrastive learning framework for visual representations that extends conventional contrastive learning to accommodate arbitrary pairs. Our approach is validated using IN1K, where 1K diverse classes compose 500,500 pairs, most of them being distinct. Surprisingly, Hydra achieves superior performance in this challenging setting. Additional benefits include the prevention of dimensional collapse and the discovery of class relationships. Our work highlights the value of learning common features of arbitrary pairs and potentially broadens the applicability of contrastive learning techniques on the sample pairs with weak relationships.

Graph Neural Networks (GNNs) have shown promising potential in graph representation learning. The majority of GNNs define a local message-passing mechanism, propagating information over the graph by stacking multiple layers. These methods, however, are known to suffer from two major limitations: over-squashing and poor capturing of long-range dependencies. Recently, Graph Transformers (GTs) emerged as a powerful alternative to Message-Passing Neural Networks (MPNNs). GTs, however, have quadratic computational cost, lack inductive biases on graph structures, and rely on complex Positional/Structural Encodings (SE/PE). In this paper, we show that while Transformers, complex message-passing, and SE/PE are sufficient for good performance in practice, neither is necessary. Motivated by the recent success of State Space Models (SSMs), such as Mamba, we present Graph Mamba Networks (GMNs), a general framework for a new class of GNNs based on selective SSMs. We discuss and categorize the new challenges when adopting SSMs to graph-structured data, and present four required and one optional steps to design GMNs, where we choose (1) Neighborhood Tokenization, (2) Token Ordering, (3) Architecture of Bidirectional Selective SSM Encoder, (4) Local Encoding, and dispensable (5) PE and SE. We further provide theoretical justification for the power of GMNs. Experiments demonstrate that despite much less computational cost, GMNs attain an outstanding performance in long-range, small-scale, large-scale, and heterophilic benchmark datasets.

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns, exhibiting local node-level homophilic and heterophilic structures. However, existing works are only devoted to designing better HGNN backbones or architectures for node classification tasks on heterophilic and homophilic graph benchmarks simultaneously, and their analyses of HGNN performance with respect to nodes are only based on the determined data distribution without exploring the effect caused by this structural difference between training and testing nodes. How to learn invariant node representations on heterophilic graphs to handle this structure difference or distribution shifts remains unexplored. In this paper, we first discuss the limitations of previous graph-based invariant learning methods from the perspective of data augmentation. Then, we propose HEI, a framework capable of generating invariant node representations through incorporating heterophily information to infer latent environments without augmentation, which are then used for invariant prediction, under heterophilic graph structure distribution shifts. We theoretically show that our proposed method can achieve guaranteed performance under heterophilic graph structure distribution shifts. Extensive experiments on various benchmarks and backbones can also demonstrate the effectiveness of our method compared with existing state-of-the-art baselines.

This paper investigates the ability of transformer-based models to learn structural recursion from examples. Recursion is a universal concept in both natural and formal languages. Structural recursion is central to the programming language and formal mathematics tasks where symbolic tools currently excel beyond neural models, such as inferring semantic relations between datatypes and emulating program behavior. We introduce a general framework that nicely connects the abstract concepts of structural recursion in the programming language domain to concrete sequence modeling problems and learned models' behavior. The framework includes a representation that captures the general syntax of structural recursion, coupled with two different frameworks for understanding their semantics -- one that is more natural from a programming languages perspective and one that helps bridge that perspective with a mechanistic understanding of the underlying transformer architecture. With our framework as a powerful conceptual tool, we identify different issues under various set-ups. The models trained to emulate recursive computations cannot fully capture the recursion yet instead fit short-cut algorithms and thus cannot solve certain edge cases that are under-represented in the training distribution. In addition, it is difficult for state-of-the-art large language models (LLMs) to mine recursive rules from in-context demonstrations. Meanwhile, these LLMs fail in interesting ways when emulating reduction (step-wise computation) of the recursive function.

Contrastive learning has become pivotal in unsupervised representation learning, with frameworks like Momentum Contrast (MoCo) effectively utilizing large negative sample sets to extract discriminative features. However, traditional approaches often overlook the full potential of key embeddings and are susceptible to performance degradation from noisy negative samples in the memory bank. This study addresses these challenges by proposing an enhanced contrastive learning framework that incorporates two key innovations. First, we introduce a dual-view loss function, which ensures balanced optimization of both query and key embeddings, improving representation quality. Second, we develop a selective negative sampling strategy that emphasizes the most challenging negatives based on cosine similarity, mitigating the impact of noise and enhancing feature discrimination. Extensive experiments demonstrate that our framework achieves superior performance on downstream tasks, delivering robust and well-structured representations. These results highlight the potential of optimized contrastive mechanisms to advance unsupervised learning and extend its applicability across domains such as computer vision and natural language processing

Recent work has proposed the linear representation hypothesis: that language models perform computation by manipulating one-dimensional representations of concepts ("features") in activation space. In contrast, we explore whether some language model representations may be inherently multi-dimensional. We begin by developing a rigorous definition of irreducible multi-dimensional features based on whether they can be decomposed into either independent or non-co-occurring lower-dimensional features. Motivated by these definitions, we design a scalable method that uses sparse autoencoders to automatically find multi-dimensional features in GPT-2 and Mistral 7B. These auto-discovered features include strikingly interpretable examples, e.g. circular features representing days of the week and months of the year. We identify tasks where these exact circles are used to solve computational problems involving modular arithmetic in days of the week and months of the year. Finally, we provide evidence that these circular features are indeed the fundamental unit of computation in these tasks with intervention experiments on Mistral 7B and Llama 3 8B, and we find further circular representations by breaking down the hidden states for these tasks into interpretable components.

Traditional fixed test sets fall short in evaluating open-ended capabilities of foundation models. To address this, we propose ONEBench(OpeN-Ended Benchmarking), a new testing paradigm that consolidates individual evaluation datasets into a unified, ever-expanding sample pool. ONEBench allows users to generate custom, open-ended evaluation benchmarks from this pool, corresponding to specific capabilities of interest. By aggregating samples across test sets, ONEBench enables the assessment of diverse capabilities beyond those covered by the original test sets, while mitigating overfitting and dataset bias. Most importantly, it frames model evaluation as a collective process of selecting and aggregating sample-level tests. The shift from task-specific benchmarks to ONEBench introduces two challenges: (1)heterogeneity and (2)incompleteness. Heterogeneity refers to the aggregation over diverse metrics, while incompleteness describes comparing models evaluated on different data subsets. To address these challenges, we explore algorithms to aggregate sparse measurements into reliable model scores. Our aggregation algorithm ensures identifiability(asymptotically recovering ground-truth scores) and rapid convergence, enabling accurate model ranking with less data. On homogenous datasets, we show our aggregation algorithm provides rankings that highly correlate with those produced by average scores. We also demonstrate robustness to ~95% of measurements missing, reducing evaluation cost by up to 20x with little-to-no change in model rankings. We introduce ONEBench-LLM for language models and ONEBench-LMM for vision-language models, unifying evaluations across these domains. Overall, we present a technique for open-ended evaluation, which can aggregate over incomplete, heterogeneous sample-level measurements to continually grow a benchmark alongside the rapidly developing foundation models.

Graph neural networks have recently achieved remarkable success in representing graph-structured data, with rapid progress in both the node embedding and graph pooling methods. Yet, they mostly focus on capturing information from the nodes considering their connectivity, and not much work has been done in representing the edges, which are essential components of a graph. However, for tasks such as graph reconstruction and generation, as well as graph classification tasks for which the edges are important for discrimination, accurately representing edges of a given graph is crucial to the success of the graph representation learning. To this end, we propose a novel edge representation learning framework based on Dual Hypergraph Transformation (DHT), which transforms the edges of a graph into the nodes of a hypergraph. This dual hypergraph construction allows us to apply message-passing techniques for node representations to edges. After obtaining edge representations from the hypergraphs, we then cluster or drop edges to obtain holistic graph-level edge representations. We validate our edge representation learning method with hypergraphs on diverse graph datasets for graph representation and generation performance, on which our method largely outperforms existing graph representation learning methods. Moreover, our edge representation learning and pooling method also largely outperforms state-of-the-art graph pooling methods on graph classification, not only because of its accurate edge representation learning, but also due to its lossless compression of the nodes and removal of irrelevant edges for effective message-passing.

Relational graph neural networks (RGNNs) are graph neural networks (GNNs) with dedicated structures for modeling the different types of nodes and/or edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges due to their inherent computation patterns, gap between the programming interface and kernel APIs, and heavy programming efforts in optimizing kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Pigeon, a novel two-level intermediate representation (IR) and its code generator framework, that (a) represents the key properties of the RGNN models to bridge the gap between the programming interface and kernel APIs, (b) decouples model semantics, data layout, and operators-specific optimization from each other to reduce programming efforts, (c) expresses and leverages optimization opportunities in inter-operator transforms, data layout, and operator-specific schedules. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Pigeon achieves up to 7.8x speed-up in inference and 5.6x speed-up in training compared with the state-of-the-art public systems in select models, i.e., RGCN, RGAT, HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). Pigeon also triggers fewer out-of-memory (OOM) errors. In addition, we propose linear operator fusion and compact materialization to further accelerate the system by up to 2.2x.

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.

Inductive reasoning is a core problem-solving capacity: humans can identify underlying principles from a few examples, which can then be robustly generalized to novel scenarios. Recent work has evaluated large language models (LLMs) on inductive reasoning tasks by directly prompting them yielding "in context learning." This can work well for straightforward inductive tasks, but performs very poorly on more complex tasks such as the Abstraction and Reasoning Corpus (ARC). In this work, we propose to improve the inductive reasoning ability of LLMs by generating explicit hypotheses at multiple levels of abstraction: we prompt the LLM to propose multiple abstract hypotheses about the problem, in natural language, then implement the natural language hypotheses as concrete Python programs. These programs can be directly verified by running on the observed examples and generalized to novel inputs. Because of the prohibitive cost of generation with state-of-the-art LLMs, we consider a middle step to filter the set of hypotheses that will be implemented into programs: we either ask the LLM to summarize into a smaller set of hypotheses, or ask human annotators to select a subset of the hypotheses. We verify our pipeline's effectiveness on the ARC visual inductive reasoning benchmark, its variant 1D-ARC, and string transformation dataset SyGuS. On a random 40-problem subset of ARC, our automated pipeline using LLM summaries achieves 27.5% accuracy, significantly outperforming the direct prompting baseline (accuracy of 12.5%). With the minimal human input of selecting from LLM-generated candidates, the performance is boosted to 37.5%. (And we argue this is a lower bound on the performance of our approach without filtering.) Our ablation studies show that abstract hypothesis generation and concrete program representations are both beneficial for LLMs to perform inductive reasoning tasks.

Embedding models are integral to AI applications like semantic search, personalized recommendations, and retrieval augmented generation for LLMs, necessitating high-quality training data. However, the limited scalability of manual data curation prompts the need for automated methods to ensure data integrity. Traditional unsupervised triplet mining automates training data generation, crucial for embedding model training, yet inadvertently injects biases and noise, thereby degrading model performance. Addressing this, we introduce GISTEmbed, a novel strategy that enhances in-batch negative selection during contrastive training through a guide model. This approach departs from reliance on random sampling and equal utility assumption of batch negatives, significantly reducing noise from data quality issues and improving model fine-tuning. Benchmarked against the Massive Text Embedding Benchmark (MTEB), GISTEmbed showcases consistent performance improvements across various model sizes and achieves state-of-the-art results in select categories. This framework enables significant enhancements for smaller models by leveraging the capabilities of powerful yet resource-intensive large models. GISTEmbed can potentially revolutionize the creation of highly efficient, smaller models, democratizing access to advanced AI technologies. Making these technologies more accessible and cost-effective, especially for applications constrained by resources, significantly expands the impact and accessibility of state-of-the-art AI solutions across diverse sectors.

Retrieval-augmented Generation (RAG) has markedly enhanced the capabilities of Large Language Models (LLMs) in tackling knowledge-intensive tasks. The increasing demands of application scenarios have driven the evolution of RAG, leading to the integration of advanced retrievers, LLMs and other complementary technologies, which in turn has amplified the intricacy of RAG systems. However, the rapid advancements are outpacing the foundational RAG paradigm, with many methods struggling to be unified under the process of "retrieve-then-generate". In this context, this paper examines the limitations of the existing RAG paradigm and introduces the modular RAG framework. By decomposing complex RAG systems into independent modules and specialized operators, it facilitates a highly reconfigurable framework. Modular RAG transcends the traditional linear architecture, embracing a more advanced design that integrates routing, scheduling, and fusion mechanisms. Drawing on extensive research, this paper further identifies prevalent RAG patterns-linear, conditional, branching, and looping-and offers a comprehensive analysis of their respective implementation nuances. Modular RAG presents innovative opportunities for the conceptualization and deployment of RAG systems. Finally, the paper explores the potential emergence of new operators and paradigms, establishing a solid theoretical foundation and a practical roadmap for the continued evolution and practical deployment of RAG technologies.

We present our position on the elusive quest for a general-purpose framework for specifying and studying deep learning architectures. Our opinion is that the key attempts made so far lack a coherent bridge between specifying constraints which models must satisfy and specifying their implementations. Focusing on building a such a bridge, we propose to apply category theory -- precisely, the universal algebra of monads valued in a 2-category of parametric maps -- as a single theory elegantly subsuming both of these flavours of neural network design. To defend our position, we show how this theory recovers constraints induced by geometric deep learning, as well as implementations of many architectures drawn from the diverse landscape of neural networks, such as RNNs. We also illustrate how the theory naturally encodes many standard constructs in computer science and automata theory.

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.

Developing deep learning models that effectively learn object-centric representations, akin to human cognition, remains a challenging task. Existing approaches facilitate object discovery by representing objects as fixed-size vectors, called ``slots'' or ``object files''. While these approaches have shown promise in certain scenarios, they still exhibit certain limitations. First, they rely on architectural priors which can be unreliable and usually require meticulous engineering to identify the correct objects. Second, there has been a notable gap in investigating the practical utility of these representations in downstream tasks. To address the first limitation, we introduce a method that explicitly optimizes the constraint that each object in a scene should be associated with a distinct slot. We formalize this constraint by introducing consistency objectives which are cyclic in nature. By integrating these consistency objectives into various existing slot-based object-centric methods, we showcase substantial improvements in object-discovery performance. These enhancements consistently hold true across both synthetic and real-world scenes, underscoring the effectiveness and adaptability of the proposed approach. To tackle the second limitation, we apply the learned object-centric representations from the proposed method to two downstream reinforcement learning tasks, demonstrating considerable performance enhancements compared to conventional slot-based and monolithic representation learning methods. Our results suggest that the proposed approach not only improves object discovery, but also provides richer features for downstream tasks.

Compatible features enable the direct comparison of old and new learned features allowing to use them interchangeably over time. In visual search systems, this eliminates the need to extract new features from the gallery-set when the representation model is upgraded with novel data. This has a big value in real applications as re-indexing the gallery-set can be computationally expensive when the gallery-set is large, or even infeasible due to privacy or other concerns of the application. In this paper, we propose CoReS, a new training procedure to learn representations that are compatible with those previously learned, grounding on the stationarity of the features as provided by fixed classifiers based on polytopes. With this solution, classes are maximally separated in the representation space and maintain their spatial configuration stationary as new classes are added, so that there is no need to learn any mappings between representations nor to impose pairwise training with the previously learned model. We demonstrate that our training procedure largely outperforms the current state of the art and is particularly effective in the case of multiple upgrades of the training-set, which is the typical case in real applications.

Retrieval augmented generation (RAG) has been applied in many scenarios to augment large language models (LLMs) with external documents provided by retrievers. However, a semantic gap exists between LLMs and retrievers due to differences in their training objectives and architectures. This misalignment forces LLMs to passively accept the documents provided by the retrievers, leading to incomprehension in the generation process, where the LLMs are burdened with the task of distinguishing these documents using their inherent knowledge. This paper proposes R^2AG, a novel enhanced RAG framework to fill this gap by incorporating Retrieval information into Retrieval Augmented Generation. Specifically, R^2AG utilizes the nuanced features from the retrievers and employs a R^2-Former to capture retrieval information. Then, a retrieval-aware prompting strategy is designed to integrate retrieval information into LLMs' generation. Notably, R^2AG suits low-source scenarios where LLMs and retrievers are frozen. Extensive experiments across five datasets validate the effectiveness, robustness, and efficiency of R^2AG. Our analysis reveals that retrieval information serves as an anchor to aid LLMs in the generation process, thereby filling the semantic gap.

Implementing Retrieval-Augmented Generation (RAG) systems is inherently complex, requiring deep understanding of data, use cases, and intricate design decisions. Additionally, evaluating these systems presents significant challenges, necessitating assessment of both retrieval accuracy and generative quality through a multi-faceted approach. We introduce RAG Foundry, an open-source framework for augmenting large language models for RAG use cases. RAG Foundry integrates data creation, training, inference and evaluation into a single workflow, facilitating the creation of data-augmented datasets for training and evaluating large language models in RAG settings. This integration enables rapid prototyping and experimentation with various RAG techniques, allowing users to easily generate datasets and train RAG models using internal or specialized knowledge sources. We demonstrate the framework effectiveness by augmenting and fine-tuning Llama-3 and Phi-3 models with diverse RAG configurations, showcasing consistent improvements across three knowledge-intensive datasets. Code is released as open-source in https://github.com/IntelLabs/RAGFoundry.

In this study, we propose Feature-aligned N-BEATS as a domain generalization model for univariate time series forecasting problems. The proposed model is an extension of the doubly residual stacking architecture of N-BEATS (Oreshkin et al. [34]) into a representation learning framework. The model is a new structure that involves marginal feature probability measures (i.e., pushforward measures of multiple source domains) induced by the intricate composition of residual operators of N-BEATS in each stack and aligns them stack-wise via an entropic regularized Wasserstein distance referred to as the Sinkhorn divergence (Genevay et al. [14]). The loss function consists of a typical forecasting loss for multiple source domains and an alignment loss calculated with the Sinkhorn divergence, which allows the model to learn invariant features stack-wise across multiple source data sequences while retaining N-BEATS's interpretable design. We conduct a comprehensive experimental evaluation of the proposed approach and the results demonstrate the model's forecasting and generalization capabilities in comparison with methods based on the original N-BEATS.

State representation learning, or the ability to capture latent generative factors of an environment, is crucial for building intelligent agents that can perform a wide variety of tasks. Learning such representations without supervision from rewards is a challenging open problem. We introduce a method that learns state representations by maximizing mutual information across spatially and temporally distinct features of a neural encoder of the observations. We also introduce a new benchmark based on Atari 2600 games where we evaluate representations based on how well they capture the ground truth state variables. We believe this new framework for evaluating representation learning models will be crucial for future representation learning research. Finally, we compare our technique with other state-of-the-art generative and contrastive representation learning methods. The code associated with this work is available at https://github.com/mila-iqia/atari-representation-learning

Combining clustering and representation learning is one of the most promising approaches for unsupervised learning of deep neural networks. However, doing so naively leads to ill posed learning problems with degenerate solutions. In this paper, we propose a novel and principled learning formulation that addresses these issues. The method is obtained by maximizing the information between labels and input data indices. We show that this criterion extends standard crossentropy minimization to an optimal transport problem, which we solve efficiently for millions of input images and thousands of labels using a fast variant of the Sinkhorn-Knopp algorithm. The resulting method is able to self-label visual data so as to train highly competitive image representations without manual labels. Our method achieves state of the art representation learning performance for AlexNet and ResNet-50 on SVHN, CIFAR-10, CIFAR-100 and ImageNet and yields the first self-supervised AlexNet that outperforms the supervised Pascal VOC detection baseline. Code and models are available.

The output structure of database-like tables, consisting of values structured in horizontal rows and vertical columns identifiable by name, can cover a wide range of NLP tasks. Following this constatation, we propose a framework for text-to-table neural models applicable to problems such as extraction of line items, joint entity and relation extraction, or knowledge base population. The permutation-based decoder of our proposal is a generalized sequential method that comprehends information from all cells in the table. The training maximizes the expected log-likelihood for a table's content across all random permutations of the factorization order. During the content inference, we exploit the model's ability to generate cells in any order by searching over possible orderings to maximize the model's confidence and avoid substantial error accumulation, which other sequential models are prone to. Experiments demonstrate a high practical value of the framework, which establishes state-of-the-art results on several challenging datasets, outperforming previous solutions by up to 15%.

The inability of deep learning models to handle data drawn from unseen distributions has sparked much interest in unsupervised out-of-distribution (U-OOD) detection, as it is crucial for reliable deep learning models. Despite considerable attention, theoretically-motivated approaches are few and far between, with most methods building on top of some form of heuristic. Recently, U-OOD was formalized in the context of data invariants, allowing a clearer understanding of how to characterize U-OOD, and methods leveraging affine invariants have attained state-of-the-art results on large-scale benchmarks. Nevertheless, the restriction to affine invariants hinders the expressiveness of the approach. In this work, we broaden the affine invariants formulation to a more general case and propose a framework consisting of a normalizing flow-like architecture capable of learning non-linear invariants. Our novel approach achieves state-of-the-art results on an extensive U-OOD benchmark, and we demonstrate its further applicability to tabular data. Finally, we show our method has the same desirable properties as those based on affine invariants.

Bias mitigation in image classification has been widely researched, and existing methods have yielded notable results. However, most of these methods implicitly assume that a given image contains only one type of known or unknown bias, failing to consider the complexities of real-world biases. We introduce a more challenging scenario, agnostic biases mitigation, aiming at bias removal regardless of whether the type of bias or the number of types is unknown in the datasets. To address this difficult task, we present the Partition-and-Debias (PnD) method that uses a mixture of biases-specific experts to implicitly divide the bias space into multiple subspaces and a gating module to find a consensus among experts to achieve debiased classification. Experiments on both public and constructed benchmarks demonstrated the efficacy of the PnD. Code is available at: https://github.com/Jiaxuan-Li/PnD.

Large language models have demonstrated exceptional performance across a wide range of tasks. However, dense models usually suffer from sparse activation, where many activation values tend towards zero (i.e., being inactivated). We argue that this could restrict the efficient exploration of model representation space. To mitigate this issue, we propose Finedeep, a deep-layered fine-grained expert architecture for dense models. Our framework partitions the feed-forward neural network layers of traditional dense models into small experts, arranges them across multiple sub-layers. A novel routing mechanism is proposed to determine each expert's contribution. We conduct extensive experiments across various model sizes, demonstrating that our approach significantly outperforms traditional dense architectures in terms of perplexity and benchmark performance while maintaining a comparable number of parameters and floating-point operations. Moreover, we find that Finedeep achieves optimal results when balancing depth and width, specifically by adjusting the number of expert sub-layers and the number of experts per sub-layer. Empirical results confirm that Finedeep effectively alleviates sparse activation and efficiently utilizes representation capacity in dense models.

The task of "unlearning" certain concepts in large language models (LLMs) has attracted immense attention recently, due to its importance for mitigating undesirable model behaviours, such as the generation of harmful, private, or incorrect information. Current protocols to evaluate unlearning methods largely rely on behavioral tests, without monitoring the presence of unlearned knowledge within the model's parameters. This residual knowledge can be adversarially exploited to recover the erased information post-unlearning. We argue that unlearning should also be evaluated internally, by considering changes in the parametric knowledge traces of the unlearned concepts. To this end, we propose a general methodology for eliciting directions in the parameter space (termed "concept vectors") that encode concrete concepts, and construct ConceptVectors, a benchmark dataset containing hundreds of common concepts and their parametric knowledge traces within two open-source LLMs. Evaluation on ConceptVectors shows that existing unlearning methods minimally impact concept vectors, while directly ablating these vectors demonstrably removes the associated knowledge from the LLMs and significantly reduces their susceptibility to adversarial manipulation. Our results highlight limitations in behavioral-based unlearning evaluations and call for future work to include parametric-based evaluations. To support this, we release our code and benchmark at https://github.com/yihuaihong/ConceptVectors.

Modern retrieval system often requires recomputing the representation of every piece of data in the gallery when updating to a better representation model. This process is known as backfilling and can be especially costly in the real world where the gallery often contains billions of samples. Recently, researchers have proposed the idea of Backward Compatible Training (BCT) where the new representation model can be trained with an auxiliary loss to make it backward compatible with the old representation. In this way, the new representation can be directly compared with the old representation, in principle avoiding the need for any backfilling. However, followup work shows that there is an inherent tradeoff where a backward compatible representation model cannot simultaneously maintain the performance of the new model itself. This paper reports our ``not-so-surprising'' finding that adding extra dimensions to the representation can help here. However, we also found that naively increasing the dimension of the representation did not work. To deal with this, we propose Backward-compatible Training with a novel Basis Transformation (BT^2). A basis transformation (BT) is basically a learnable set of parameters that applies an orthonormal transformation. Such a transformation possesses an important property whereby the original information contained in its input is retained in its output. We show in this paper how a BT can be utilized to add only the necessary amount of additional dimensions. We empirically verify the advantage of BT^2 over other state-of-the-art methods in a wide range of settings. We then further extend BT^2 to other challenging yet more practical settings, including significant change in model architecture (CNN to Transformers), modality change, and even a series of updates in the model architecture mimicking the evolution of deep learning models.

Retrieval-Augmented Generation (RAG) systems have shown promise in enhancing the performance of Large Language Models (LLMs). However, these systems face challenges in effectively integrating external knowledge with the LLM's internal knowledge, often leading to issues with misleading or unhelpful information. This work aims to provide a systematic study on knowledge checking in RAG systems. We conduct a comprehensive analysis of LLM representation behaviors and demonstrate the significance of using representations in knowledge checking. Motivated by the findings, we further develop representation-based classifiers for knowledge filtering. We show substantial improvements in RAG performance, even when dealing with noisy knowledge databases. Our study provides new insights into leveraging LLM representations for enhancing the reliability and effectiveness of RAG systems.

Parameter-efficient fine-tuning (PEFT) methods seek to adapt large models via updates to a small number of weights. However, much prior interpretability work has shown that representations encode rich semantic information, suggesting that editing representations might be a more powerful alternative. Here, we pursue this hypothesis by developing a family of Representation Finetuning (ReFT) methods. ReFT methods operate on a frozen base model and learn task-specific interventions on hidden representations. We define a strong instance of the ReFT family, Low-rank Linear Subspace ReFT (LoReFT). LoReFT is a drop-in replacement for existing PEFTs and learns interventions that are 10x-50x more parameter-efficient than prior state-of-the-art PEFTs. We showcase LoReFT on eight commonsense reasoning tasks, four arithmetic reasoning tasks, Alpaca-Eval v1.0, and GLUE. In all these evaluations, LoReFT delivers the best balance of efficiency and performance, and almost always outperforms state-of-the-art PEFTs. We release a generic ReFT training library publicly at https://github.com/stanfordnlp/pyreft.

Since the development of Large Language Models (LLMs) has achieved remarkable success, understanding and controlling their internal complex mechanisms has become an urgent problem. Recent research has attempted to interpret their behaviors through the lens of inner representation. However, developing practical and efficient methods for applying these representations for general and flexible model editing remains challenging. In this work, we explore how to use representation engineering methods to guide the editing of LLMs by deploying a representation sensor as an oracle. We first identify the importance of a robust and reliable sensor during editing, then propose an Adversarial Representation Engineering (ARE) framework to provide a unified and interpretable approach for conceptual model editing without compromising baseline performance. Experiments on multiple model editing paradigms demonstrate the effectiveness of ARE in various settings. Code and data are available at https://github.com/Zhang-Yihao/Adversarial-Representation-Engineering.

Continual Learning is an important and challenging problem in machine learning, where models must adapt to a continuous stream of new data without forgetting previously acquired knowledge. While existing frameworks are built on PyTorch, the rising popularity of JAX might lead to divergent codebases, ultimately hindering reproducibility and progress. To address this problem, we introduce SequeL, a flexible and extensible library for Continual Learning that supports both PyTorch and JAX frameworks. SequeL provides a unified interface for a wide range of Continual Learning algorithms, including regularization-based approaches, replay-based approaches, and hybrid approaches. The library is designed towards modularity and simplicity, making the API suitable for both researchers and practitioners. We release SequeL\url{https://github.com/nik-dim/sequel} as an open-source library, enabling researchers and developers to easily experiment and extend the library for their own purposes.

Learnable embedding vector is one of the most important applications in machine learning, and is widely used in various database-related domains. However, the high dimensionality of sparse data in recommendation tasks and the huge volume of corpus in retrieval-related tasks lead to a large memory consumption of the embedding table, which poses a great challenge to the training and deployment of models. Recent research has proposed various methods to compress the embeddings at the cost of a slight decrease in model quality or the introduction of other overheads. Nevertheless, the relative performance of these methods remains unclear. Existing experimental comparisons only cover a subset of these methods and focus on limited metrics. In this paper, we perform a comprehensive comparative analysis and experimental evaluation of embedding compression. We introduce a new taxonomy that categorizes these techniques based on their characteristics and methodologies, and further develop a modular benchmarking framework that integrates 14 representative methods. Under a uniform test environment, our benchmark fairly evaluates each approach, presents their strengths and weaknesses under different memory budgets, and recommends the best method based on the use case. In addition to providing useful guidelines, our study also uncovers the limitations of current methods and suggests potential directions for future research.

Many machine learning algorithms are trained and evaluated by splitting data from a single source into training and test sets. While such focus on in-distribution learning scenarios has led to interesting advancement, it has not been able to tell if models are relying on dataset biases as shortcuts for successful prediction (e.g., using snow cues for recognising snowmobiles), resulting in biased models that fail to generalise when the bias shifts to a different class. The cross-bias generalisation problem has been addressed by de-biasing training data through augmentation or re-sampling, which are often prohibitive due to the data collection cost (e.g., collecting images of a snowmobile on a desert) and the difficulty of quantifying or expressing biases in the first place. In this work, we propose a novel framework to train a de-biased representation by encouraging it to be different from a set of representations that are biased by design. This tactic is feasible in many scenarios where it is much easier to define a set of biased representations than to define and quantify bias. We demonstrate the efficacy of our method across a variety of synthetic and real-world biases; our experiments show that the method discourages models from taking bias shortcuts, resulting in improved generalisation. Source code is available at https://github.com/clovaai/rebias.

Neural retrievers based on dense representations combined with Approximate Nearest Neighbors search have recently received a lot of attention, owing their success to distillation and/or better sampling of examples for training -- while still relying on the same backbone architecture. In the meantime, sparse representation learning fueled by traditional inverted indexing techniques has seen a growing interest, inheriting from desirable IR priors such as explicit lexical matching. While some architectural variants have been proposed, a lesser effort has been put in the training of such models. In this work, we build on SPLADE -- a sparse expansion-based retriever -- and show to which extent it is able to benefit from the same training improvements as dense models, by studying the effect of distillation, hard-negative mining as well as the Pre-trained Language Model initialization. We furthermore study the link between effectiveness and efficiency, on in-domain and zero-shot settings, leading to state-of-the-art results in both scenarios for sufficiently expressive models.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

Graph Neural Networks (GNNs) have shown exceptional performance in the task of link prediction. Despite their effectiveness, the high latency brought by non-trivial neighborhood data dependency limits GNNs in practical deployments. Conversely, the known efficient MLPs are much less effective than GNNs due to the lack of relational knowledge. In this work, to combine the advantages of GNNs and MLPs, we start with exploring direct knowledge distillation (KD) methods for link prediction, i.e., predicted logit-based matching and node representation-based matching. Upon observing direct KD analogs do not perform well for link prediction, we propose a relational KD framework, Linkless Link Prediction (LLP), to distill knowledge for link prediction with MLPs. Unlike simple KD methods that match independent link logits or node representations, LLP distills relational knowledge that is centered around each (anchor) node to the student MLP. Specifically, we propose rank-based matching and distribution-based matching strategies that complement each other. Extensive experiments demonstrate that LLP boosts the link prediction performance of MLPs with significant margins, and even outperforms the teacher GNNs on 7 out of 8 benchmarks. LLP also achieves a 70.68x speedup in link prediction inference compared to GNNs on the large-scale OGB dataset.

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

Contrastive learning (CL) has emerged as a powerful technique for representation learning, with or without label supervision. However, supervised CL is prone to collapsing representations of subclasses within a class by not capturing all their features, and unsupervised CL may suppress harder class-relevant features by focusing on learning easy class-irrelevant features; both significantly compromise representation quality. Yet, there is no theoretical understanding of class collapse or feature suppression at test time. We provide the first unified theoretically rigorous framework to determine which features are learnt by CL. Our analysis indicate that, perhaps surprisingly, bias of (stochastic) gradient descent towards finding simpler solutions is a key factor in collapsing subclass representations and suppressing harder class-relevant features. Moreover, we present increasing embedding dimensionality and improving the quality of data augmentations as two theoretically motivated solutions to {feature suppression}. We also provide the first theoretical explanation for why employing supervised and unsupervised CL together yields higher-quality representations, even when using commonly-used stochastic gradient methods.

Machine unlearning aims to remove information derived from forgotten data while preserving that of the remaining dataset in a well-trained model. With the increasing emphasis on data privacy, several approaches to machine unlearning have emerged. However, these methods typically rely on complete supervision throughout the unlearning process. Unfortunately, obtaining such supervision, whether for the forgetting or remaining data, can be impractical due to the substantial cost associated with annotating real-world datasets. This challenge prompts us to propose a supervision-free unlearning approach that operates without the need for labels during the unlearning process. Specifically, we introduce a variational approach to approximate the distribution of representations for the remaining data. Leveraging this approximation, we adapt the original model to eliminate information from the forgotten data at the representation level. To further address the issue of lacking supervision information, which hinders alignment with ground truth, we introduce a contrastive loss to facilitate the matching of representations between the remaining data and those of the original model, thus preserving predictive performance. Experimental results across various unlearning tasks demonstrate the effectiveness of our proposed method, Label-Agnostic Forgetting (LAF) without using any labels, which achieves comparable performance to state-of-the-art methods that rely on full supervision information. Furthermore, our approach excels in semi-supervised scenarios, leveraging limited supervision information to outperform fully supervised baselines. This work not only showcases the viability of supervision-free unlearning in deep models but also opens up a new possibility for future research in unlearning at the representation level.

The current modus operandi in NLP involves downloading and fine-tuning pre-trained models consisting of millions or billions of parameters. Storing and sharing such large trained models is expensive, slow, and time-consuming, which impedes progress towards more general and versatile NLP methods that learn from and for many tasks. Adapters -- small learnt bottleneck layers inserted within each layer of a pre-trained model -- ameliorate this issue by avoiding full fine-tuning of the entire model. However, sharing and integrating adapter layers is not straightforward. We propose AdapterHub, a framework that allows dynamic "stitching-in" of pre-trained adapters for different tasks and languages. The framework, built on top of the popular HuggingFace Transformers library, enables extremely easy and quick adaptations of state-of-the-art pre-trained models (e.g., BERT, RoBERTa, XLM-R) across tasks and languages. Downloading, sharing, and training adapters is as seamless as possible using minimal changes to the training scripts and a specialized infrastructure. Our framework enables scalable and easy access to sharing of task-specific models, particularly in low-resource scenarios. AdapterHub includes all recent adapter architectures and can be found at https://AdapterHub.ml.

Network embedding, which maps graphs to distributed representations, is a unified framework for various graph inference tasks. According to the topology properties (e.g., structural roles and community memberships of nodes) to be preserved, it can be categorized into the identity and position embedding. However, existing methods can only capture one type of property. Some approaches can support the inductive inference that generalizes the embedding model to new nodes or graphs but relies on the availability of attributes. Due to the complicated correlations between topology and attributes, it is unclear for some inductive methods which type of property they can capture. In this study, we explore a unified framework for the joint inductive inference of identity and position embeddings without attributes. An inductive random walk embedding (IRWE) method is proposed, which combines multiple attention units to handle the random walk on graph topology and simultaneously derives identity and position embeddings that are jointly optimized. In particular, we demonstrate that some random walk statistics can be informative features to characterize node identities and positions while supporting the inductive embedding inference. Experiments validate the superior performance of IRWE beyond various baselines for the transductive and inductive inference of identity and position embeddings.

A common architectural choice for deep metric learning is a convolutional neural network followed by global average pooling (GAP). Albeit simple, GAP is a highly effective way to aggregate information. One possible explanation for the effectiveness of GAP is considering each feature vector as representing a different semantic entity and GAP as a convex combination of them. Following this perspective, we generalize GAP and propose a learnable generalized sum pooling method (GSP). GSP improves GAP with two distinct abilities: i) the ability to choose a subset of semantic entities, effectively learning to ignore nuisance information, and ii) learning the weights corresponding to the importance of each entity. Formally, we propose an entropy-smoothed optimal transport problem and show that it is a strict generalization of GAP, i.e., a specific realization of the problem gives back GAP. We show that this optimization problem enjoys analytical gradients enabling us to use it as a direct learnable replacement for GAP. We further propose a zero-shot loss to ease the learning of GSP. We show the effectiveness of our method with extensive evaluations on 4 popular metric learning benchmarks. Code is available at: GSP-DML Framework

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman graph isomorphism heuristic. In order to break this expressiveness barrier, GNNs have been enhanced with random node initialization (RNI), where the idea is to train and run the models with randomized initial node features. In this work, we analyze the expressive power of GNNs with RNI, and prove that these models are universal, a first such result for GNNs not relying on computationally demanding higher-order properties. This universality result holds even with partially randomized initial node features, and preserves the invariance properties of GNNs in expectation. We then empirically analyze the effect of RNI on GNNs, based on carefully constructed datasets. Our empirical findings support the superior performance of GNNs with RNI over standard GNNs.

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

Data-free meta-learning (DFML) aims to enable efficient learning of new tasks by meta-learning from a collection of pre-trained models without access to the training data. Existing DFML work can only meta-learn from (i) white-box and (ii) small-scale pre-trained models (iii) with the same architecture, neglecting the more practical setting where the users only have inference access to the APIs with arbitrary model architectures and model scale inside. To solve this issue, we propose a Bi-level Data-free Meta Knowledge Distillation (BiDf-MKD) framework to transfer more general meta knowledge from a collection of black-box APIs to one single meta model. Specifically, by just querying APIs, we inverse each API to recover its training data via a zero-order gradient estimator and then perform meta-learning via a novel bi-level meta knowledge distillation structure, in which we design a boundary query set recovery technique to recover a more informative query set near the decision boundary. In addition, to encourage better generalization within the setting of limited API budgets, we propose task memory replay to diversify the underlying task distribution by covering more interpolated tasks. Extensive experiments in various real-world scenarios show the superior performance of our BiDf-MKD framework.

As machine learning models become increasingly larger, trained weakly supervised on large, possibly uncurated data sets, it becomes increasingly important to establish mechanisms for inspecting, interacting, and revising models to mitigate learning shortcuts and guarantee their learned knowledge is aligned with human knowledge. The recently proposed XIL framework was developed for this purpose, and several such methods have been introduced, each with individual motivations and methodological details. In this work, we provide a unification of various XIL methods into a single typology by establishing a common set of basic modules. In doing so, we pave the way for a principled comparison of existing, but, importantly, also future XIL approaches. In addition, we discuss existing and introduce novel measures and benchmarks for evaluating the overall abilities of a XIL method. Given this extensive toolbox, including our typology, measures, and benchmarks, we finally compare several recent XIL methods methodologically and quantitatively. In our evaluations, all methods prove to revise a model successfully. However, we found remarkable differences in individual benchmark tasks, revealing valuable application-relevant aspects for integrating these benchmarks in developing future methods.

Modern learning frameworks often train deep neural networks with massive amounts of unlabeled data to learn representations by solving simple pretext tasks, then use the representations as foundations for downstream tasks. These networks are empirically designed; as such, they are usually not interpretable, their representations are not structured, and their designs are potentially redundant. White-box deep networks, in which each layer explicitly identifies and transforms structures in the data, present a promising alternative. However, existing white-box architectures have only been shown to work at scale in supervised settings with labeled data, such as classification. In this work, we provide the first instantiation of the white-box design paradigm that can be applied to large-scale unsupervised representation learning. We do this by exploiting a fundamental connection between diffusion, compression, and (masked) completion, deriving a deep transformer-like masked autoencoder architecture, called CRATE-MAE, in which the role of each layer is mathematically fully interpretable: they transform the data distribution to and from a structured representation. Extensive empirical evaluations confirm our analytical insights. CRATE-MAE demonstrates highly promising performance on large-scale imagery datasets while using only ~30% of the parameters compared to the standard masked autoencoder with the same model configuration. The representations learned by CRATE-MAE have explicit structure and also contain semantic meaning. Code is available at https://github.com/Ma-Lab-Berkeley/CRATE .

The expressivity of Graph Neural Networks (GNNs) has been studied broadly in recent years to reveal the design principles for more powerful GNNs. Graph canonization is known as a typical approach to distinguish non-isomorphic graphs, yet rarely adopted when developing expressive GNNs. This paper proposes to maximize the expressivity of GNNs by graph canonization, then the power of such GNNs is studies from the perspective of model stability. A stable GNN will map similar graphs to close graph representations in the vectorial space, and the stability of GNNs is critical to generalize their performance to unseen graphs. We theoretically reveal the trade-off of expressivity and stability in graph-canonization-enhanced GNNs. Then we introduce a notion of universal graph canonization as the general solution to address the trade-off and characterize a widely applicable sufficient condition to solve the universal graph canonization. A comprehensive set of experiments demonstrates the effectiveness of the proposed method. In many popular graph benchmark datasets, graph canonization successfully enhances GNNs and provides highly competitive performance, indicating the capability and great potential of proposed method in general graph representation learning. In graph datasets where the sufficient condition holds, GNNs enhanced by universal graph canonization consistently outperform GNN baselines and successfully improve the SOTA performance up to 31%, providing the optimal solution to numerous challenging real-world graph analytical tasks like gene network representation learning in bioinformatics.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a function of the number of model parameters and observations, while imposing upper bounds on the model performance by the amount of available data and compute, which is costly. In this study, we attempt to render the training of LLMs for program synthesis more efficient by unifying four key components: (1) model architectures, (2) learning methods, (3) infill sampling, and, (4) data distributions. Specifically, for the model architecture, we attempt to unify encoder and decoder-based models into a single prefix-LM. For learning methods, (i) causal language modeling, (ii) span corruption, (iii) infilling are unified into a simple learning algorithm. For infill sampling, we explore the claim of a "free lunch" hypothesis. For data distributions, the effect of a mixture distribution of programming and natural languages on model performance is explored. We conduct a comprehensive series of empirical experiments on 1B LLMs, for which failures and successes of this exploration are distilled into four lessons. We will provide a final recipe for training and release CodeGen2 models in size 1B, 3.7B, 7B, and, 16B parameters, along with the training framework as open-source: https://github.com/salesforce/CodeGen2.

Weak supervision (WS) frameworks are a popular way to bypass hand-labeling large datasets for training data-hungry models. These approaches synthesize multiple noisy but cheaply-acquired estimates of labels into a set of high-quality pseudolabels for downstream training. However, the synthesis technique is specific to a particular kind of label, such as binary labels or sequences, and each new label type requires manually designing a new synthesis algorithm. Instead, we propose a universal technique that enables weak supervision over any label type while still offering desirable properties, including practical flexibility, computational efficiency, and theoretical guarantees. We apply this technique to important problems previously not tackled by WS frameworks including learning to rank, regression, and learning in hyperbolic space. Theoretically, our synthesis approach produces a consistent estimators for learning some challenging but important generalizations of the exponential family model. Experimentally, we validate our framework and show improvement over baselines in diverse settings including real-world learning-to-rank and regression problems along with learning on hyperbolic manifolds.

Most existing zero-shot learning approaches exploit transfer learning via an intermediate-level semantic representation shared between an annotated auxiliary dataset and a target dataset with different classes and no annotation. A projection from a low-level feature space to the semantic representation space is learned from the auxiliary dataset and is applied without adaptation to the target dataset. In this paper we identify two inherent limitations with these approaches. First, due to having disjoint and potentially unrelated classes, the projection functions learned from the auxiliary dataset/domain are biased when applied directly to the target dataset/domain. We call this problem the projection domain shift problem and propose a novel framework, transductive multi-view embedding, to solve it. The second limitation is the prototype sparsity problem which refers to the fact that for each target class, only a single prototype is available for zero-shot learning given a semantic representation. To overcome this problem, a novel heterogeneous multi-view hypergraph label propagation method is formulated for zero-shot learning in the transductive embedding space. It effectively exploits the complementary information offered by different semantic representations and takes advantage of the manifold structures of multiple representation spaces in a coherent manner. We demonstrate through extensive experiments that the proposed approach (1) rectifies the projection shift between the auxiliary and target domains, (2) exploits the complementarity of multiple semantic representations, (3) significantly outperforms existing methods for both zero-shot and N-shot recognition on three image and video benchmark datasets, and (4) enables novel cross-view annotation tasks.

This paper describes pi2vec, a method for representing behaviors of black box policies as feature vectors. The policy representations capture how the statistics of foundation model features change in response to the policy behavior in a task agnostic way, and can be trained from offline data, allowing them to be used in offline policy selection. This work provides a key piece of a recipe for fusing together three modern lines of research: Offline policy evaluation as a counterpart to offline RL, foundation models as generic and powerful state representations, and efficient policy selection in resource constrained environments.

A key requirement for graph neural networks is that they must process a graph in a way that does not depend on how the graph is described. Traditionally this has been taken to mean that a graph network must be equivariant to node permutations. Here we show that instead of equivariance, the more general concept of naturality is sufficient for a graph network to be well-defined, opening up a larger class of graph networks. We define global and local natural graph networks, the latter of which are as scalable as conventional message passing graph neural networks while being more flexible. We give one practical instantiation of a natural network on graphs which uses an equivariant message network parameterization, yielding good performance on several benchmarks.

Sparse Autoencoders (SAEs) have emerged as a powerful framework for machine learning interpretability, enabling the unsupervised decomposition of model representations into a dictionary of abstract, human-interpretable concepts. However, we reveal a fundamental limitation: existing SAEs exhibit severe instability, as identical models trained on similar datasets can produce sharply different dictionaries, undermining their reliability as an interpretability tool. To address this issue, we draw inspiration from the Archetypal Analysis framework introduced by Cutler & Breiman (1994) and present Archetypal SAEs (A-SAE), wherein dictionary atoms are constrained to the convex hull of data. This geometric anchoring significantly enhances the stability of inferred dictionaries, and their mildly relaxed variants RA-SAEs further match state-of-the-art reconstruction abilities. To rigorously assess dictionary quality learned by SAEs, we introduce two new benchmarks that test (i) plausibility, if dictionaries recover "true" classification directions and (ii) identifiability, if dictionaries disentangle synthetic concept mixtures. Across all evaluations, RA-SAEs consistently yield more structured representations while uncovering novel, semantically meaningful concepts in large-scale vision models.

Word embeddings and language models have transformed natural language processing (NLP) by facilitating the representation of linguistic elements in continuous vector spaces. This review visits foundational concepts such as the distributional hypothesis and contextual similarity, tracing the evolution from sparse representations like one-hot encoding to dense embeddings including Word2Vec, GloVe, and fastText. We examine both static and contextualized embeddings, underscoring advancements in models such as ELMo, BERT, and GPT and their adaptations for cross-lingual and personalized applications. The discussion extends to sentence and document embeddings, covering aggregation methods and generative topic models, along with the application of embeddings in multimodal domains, including vision, robotics, and cognitive science. Advanced topics such as model compression, interpretability, numerical encoding, and bias mitigation are analyzed, addressing both technical challenges and ethical implications. Additionally, we identify future research directions, emphasizing the need for scalable training techniques, enhanced interpretability, and robust grounding in non-textual modalities. By synthesizing current methodologies and emerging trends, this survey offers researchers and practitioners an in-depth resource to push the boundaries of embedding-based language models.

We study the problem of combining neural networks with symbolic reasoning. Recently introduced frameworks for Probabilistic Neurosymbolic Learning (PNL), such as DeepProbLog, perform exponential-time exact inference, limiting the scalability of PNL solutions. We introduce Approximate Neurosymbolic Inference (A-NeSI): a new framework for PNL that uses neural networks for scalable approximate inference. A-NeSI 1) performs approximate inference in polynomial time without changing the semantics of probabilistic logics; 2) is trained using data generated by the background knowledge; 3) can generate symbolic explanations of predictions; and 4) can guarantee the satisfaction of logical constraints at test time, which is vital in safety-critical applications. Our experiments show that A-NeSI is the first end-to-end method to solve three neurosymbolic tasks with exponential combinatorial scaling. Finally, our experiments show that A-NeSI achieves explainability and safety without a penalty in performance.

We define and investigate the problem of c-approximate window search: approximate nearest neighbor search where each point in the dataset has a numeric label, and the goal is to find nearest neighbors to queries within arbitrary label ranges. Many semantic search problems, such as image and document search with timestamp filters, or product search with cost filters, are natural examples of this problem. We propose and theoretically analyze a modular tree-based framework for transforming an index that solves the traditional c-approximate nearest neighbor problem into a data structure that solves window search. On standard nearest neighbor benchmark datasets equipped with random label values, adversarially constructed embeddings, and image search embeddings with real timestamps, we obtain up to a 75times speedup over existing solutions at the same level of recall.

Learning compositional representation is a key aspect of object-centric learning as it enables flexible systematic generalization and supports complex visual reasoning. However, most of the existing approaches rely on auto-encoding objective, while the compositionality is implicitly imposed by the architectural or algorithmic bias in the encoder. This misalignment between auto-encoding objective and learning compositionality often results in failure of capturing meaningful object representations. In this study, we propose a novel objective that explicitly encourages compositionality of the representations. Built upon the existing object-centric learning framework (e.g., slot attention), our method incorporates additional constraints that an arbitrary mixture of object representations from two images should be valid by maximizing the likelihood of the composite data. We demonstrate that incorporating our objective to the existing framework consistently improves the objective-centric learning and enhances the robustness to the architectural choices.

We present FastRP, a scalable and performant algorithm for learning distributed node representations in a graph. FastRP is over 4,000 times faster than state-of-the-art methods such as DeepWalk and node2vec, while achieving comparable or even better performance as evaluated on several real-world networks on various downstream tasks. We observe that most network embedding methods consist of two components: construct a node similarity matrix and then apply dimension reduction techniques to this matrix. We show that the success of these methods should be attributed to the proper construction of this similarity matrix, rather than the dimension reduction method employed. FastRP is proposed as a scalable algorithm for network embeddings. Two key features of FastRP are: 1) it explicitly constructs a node similarity matrix that captures transitive relationships in a graph and normalizes matrix entries based on node degrees; 2) it utilizes very sparse random projection, which is a scalable optimization-free method for dimension reduction. An extra benefit from combining these two design choices is that it allows the iterative computation of node embeddings so that the similarity matrix need not be explicitly constructed, which further speeds up FastRP. FastRP is also advantageous for its ease of implementation, parallelization and hyperparameter tuning. The source code is available at https://github.com/GTmac/FastRP.

Benefiting from the message passing mechanism, Graph Neural Networks (GNNs) have been successful on flourish tasks over graph data. However, recent studies have shown that attackers can catastrophically degrade the performance of GNNs by maliciously modifying the graph structure. A straightforward solution to remedy this issue is to model the edge weights by learning a metric function between pairwise representations of two end nodes, which attempts to assign low weights to adversarial edges. The existing methods use either raw features or representations learned by supervised GNNs to model the edge weights. However, both strategies are faced with some immediate problems: raw features cannot represent various properties of nodes (e.g., structure information), and representations learned by supervised GNN may suffer from the poor performance of the classifier on the poisoned graph. We need representations that carry both feature information and as mush correct structure information as possible and are insensitive to structural perturbations. To this end, we propose an unsupervised pipeline, named STABLE, to optimize the graph structure. Finally, we input the well-refined graph into a downstream classifier. For this part, we design an advanced GCN that significantly enhances the robustness of vanilla GCN without increasing the time complexity. Extensive experiments on four real-world graph benchmarks demonstrate that STABLE outperforms the state-of-the-art methods and successfully defends against various attacks.

Retrieval-Augmented Generation (RAG) prevails in Large Language Models. It mainly consists of retrieval and generation. The retrieval modules (a.k.a. retrievers) aim to find useful information used to facilitate generation modules (a.k.a. generators). As such, generators' performance largely depends on the effectiveness and efficiency of retrievers. However, the retrieval paradigm that we design and use remains flat, which treats the retrieval procedures as a one-off deal with constant granularity. Despite effectiveness, we argue that they suffer from two limitations: (1) flat retrieval exerts a significant burden on one retriever; (2) constant granularity limits the ceiling of retrieval performance. In this work, we propose a progressive retrieval paradigm with coarse-to-fine granularity for RAG, termed FunnelRAG, so as to balance effectiveness and efficiency. Specifically, FunnelRAG establishes a progressive retrieval pipeline by collaborating coarse-to-fine granularity, large-to-small quantity, and low-to-high capacity, which can relieve the burden on one retriever and also promote the ceiling of retrieval performance. Extensive experiments manifest that FunnelRAG achieves comparable retrieval performance while the time overhead is reduced by nearly 40 percent.

Auto-regressive models have achieved impressive results in 2D image generation by modeling joint distributions in grid space. In this paper, we extend auto-regressive models to 3D domains, and seek a stronger ability of 3D shape generation by improving auto-regressive models at capacity and scalability simultaneously. Firstly, we leverage an ensemble of publicly available 3D datasets to facilitate the training of large-scale models. It consists of a comprehensive collection of approximately 900,000 objects, with multiple properties of meshes, points, voxels, rendered images, and text captions. This diverse labeled dataset, termed Objaverse-Mix, empowers our model to learn from a wide range of object variations. However, directly applying 3D auto-regression encounters critical challenges of high computational demands on volumetric grids and ambiguous auto-regressive order along grid dimensions, resulting in inferior quality of 3D shapes. To this end, we then present a novel framework Argus3D in terms of capacity. Concretely, our approach introduces discrete representation learning based on a latent vector instead of volumetric grids, which not only reduces computational costs but also preserves essential geometric details by learning the joint distributions in a more tractable order. The capacity of conditional generation can thus be realized by simply concatenating various conditioning inputs to the latent vector, such as point clouds, categories, images, and texts. In addition, thanks to the simplicity of our model architecture, we naturally scale up our approach to a larger model with an impressive 3.6 billion parameters, further enhancing the quality of versatile 3D generation. Extensive experiments on four generation tasks demonstrate that Argus3D can synthesize diverse and faithful shapes across multiple categories, achieving remarkable performance.

Pre-trained models (PM) have achieved promising results in content generation. However, the space for human creativity and imagination is endless, and it is still unclear whether the existing models can meet the needs. Model-generated content faces uncontrollable responsibility and potential unethical problems. This paper presents the MetaAID 2.0 framework, dedicated to human-controllable PM information flow. Through the PM information flow, humans can autonomously control their creativity. Through the Universal Resource Identifier extension (URI-extension), the responsibility of the model outputs can be controlled. Our framework includes modules for handling multimodal data and supporting transformation and generation. The URI-extension consists of URI, detailed description, and URI embeddings, and supports fuzzy retrieval of model outputs. Based on this framework, we conduct experiments on PM information flow and URI embeddings, and the results demonstrate the good performance of our system.

Representation learning methods have revolutionized machine learning on networks by converting discrete network structures into continuous domains. However, dynamic networks that evolve over time pose new challenges. To address this, dynamic representation learning methods have gained attention, offering benefits like reduced learning time and improved accuracy by utilizing temporal information. T-batching is a valuable technique for training dynamic network models that reduces training time while preserving vital conditions for accurate modeling. However, we have identified a limitation in the training loss function used with t-batching. Through mathematical analysis, we propose two alternative loss functions that overcome these issues, resulting in enhanced training performance. We extensively evaluate the proposed loss functions on synthetic and real-world dynamic networks. The results consistently demonstrate superior performance compared to the original loss function. Notably, in a real-world network characterized by diverse user interaction histories, the proposed loss functions achieved more than 26.9% enhancement in Mean Reciprocal Rank (MRR) and more than 11.8% improvement in Recall@10. These findings underscore the efficacy of the proposed loss functions in dynamic network modeling.

Large scale recommender models find most relevant items from huge catalogs, and they play a critical role in modern search and recommendation systems. To model the input space with large-vocab categorical features, a typical recommender model learns a joint embedding space through neural networks for both queries and items from user feedback data. However, with millions to billions of items in the corpus, users tend to provide feedback for a very small set of them, causing a power-law distribution. This makes the feedback data for long-tail items extremely sparse. Inspired by the recent success in self-supervised representation learning research in both computer vision and natural language understanding, we propose a multi-task self-supervised learning (SSL) framework for large-scale item recommendations. The framework is designed to tackle the label sparsity problem by learning better latent relationship of item features. Specifically, SSL improves item representation learning as well as serving as additional regularization to improve generalization. Furthermore, we propose a novel data augmentation method that utilizes feature correlations within the proposed framework. We evaluate our framework using two real-world datasets with 500M and 1B training examples respectively. Our results demonstrate the effectiveness of SSL regularization and show its superior performance over the state-of-the-art regularization techniques. We also have already launched the proposed techniques to a web-scale commercial app-to-app recommendation system, with significant improvements top-tier business metrics demonstrated in A/B experiments on live traffic. Our online results also verify our hypothesis that our framework indeed improves model performance even more on slices that lack supervision.

We introduce Domain-specific Masks for Generalization, a model for improving both in-domain and out-of-domain generalization performance. For domain generalization, the goal is to learn from a set of source domains to produce a single model that will best generalize to an unseen target domain. As such, many prior approaches focus on learning representations which persist across all source domains with the assumption that these domain agnostic representations will generalize well. However, often individual domains contain characteristics which are unique and when leveraged can significantly aid in-domain recognition performance. To produce a model which best generalizes to both seen and unseen domains, we propose learning domain specific masks. The masks are encouraged to learn a balance of domain-invariant and domain-specific features, thus enabling a model which can benefit from the predictive power of specialized features while retaining the universal applicability of domain-invariant features. We demonstrate competitive performance compared to naive baselines and state-of-the-art methods on both PACS and DomainNet.

The impressive performance of GPT-3 using natural language prompts and in-context learning has inspired work on better fine-tuning of moderately-sized models under this paradigm. Following this line of work, we present a contrastive learning framework that clusters inputs from the same class for better generality of models trained with only limited examples. Specifically, we propose a supervised contrastive framework that clusters inputs from the same class under different augmented "views" and repel the ones from different classes. We create different "views" of an example by appending it with different language prompts and contextual demonstrations. Combining a contrastive loss with the standard masked language modeling (MLM) loss in prompt-based few-shot learners, the experimental results show that our method can improve over the state-of-the-art methods in a diverse set of 15 language tasks. Our framework makes minimal assumptions on the task or the base model, and can be applied to many recent methods with little modification. The code will be made available at: https://github.com/yiren-jian/LM-SupCon.

We present a framework for learning disentangled and interpretable jointly continuous and discrete representations in an unsupervised manner. By augmenting the continuous latent distribution of variational autoencoders with a relaxed discrete distribution and controlling the amount of information encoded in each latent unit, we show how continuous and categorical factors of variation can be discovered automatically from data. Experiments show that the framework disentangles continuous and discrete generative factors on various datasets and outperforms current disentangling methods when a discrete generative factor is prominent.

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However, existing approaches either overlook the inherent permutation symmetry in the neural network or rely on intricate weight-sharing patterns to achieve equivariance, while ignoring the impact of the network architecture itself. In this work, we propose to represent neural networks as computational graphs of parameters, which allows us to harness powerful graph neural networks and transformers that preserve permutation symmetry. Consequently, our approach enables a single model to encode neural computational graphs with diverse architectures. We showcase the effectiveness of our method on a wide range of tasks, including classification and editing of implicit neural representations, predicting generalization performance, and learning to optimize, while consistently outperforming state-of-the-art methods. The source code is open-sourced at https://github.com/mkofinas/neural-graphs.

The rapid expansion of Large Language Models (LLMs) has posed significant challenges regarding the computational resources required for fine-tuning and deployment. Recent advancements in low-rank adapters have demonstrated their efficacy in parameter-efficient fine-tuning (PEFT) of these models. This retrospective paper comprehensively discusses innovative approaches that synergize low-rank representations with Neural Architecture Search (NAS) techniques, particularly weight-sharing super-networks. Robust solutions for compressing and fine-tuning large pre-trained models are developed by integrating these methodologies. Our analysis highlights the potential of these combined strategies to democratize the use of LLMs, making them more accessible for deployment in resource-constrained environments. The resulting models exhibit reduced memory footprints and faster inference times, paving the way for more practical and scalable applications of LLMs. Models and code are available at https://github.com/IntelLabs/Hardware-Aware-Automated-Machine-Learning.

Long-range tasks require reasoning over long inputs. Existing solutions either need large compute budgets, training data, access to model weights, or use complex, task-specific approaches. We present PRISM, which alleviates these concerns by processing information as a stream of chunks, maintaining a structured in-context memory specified by a typed hierarchy schema. This approach demonstrates superior performance to baselines on diverse tasks while using at least 4x smaller contexts than long-context models. Moreover, PRISM is token-efficient. By producing short outputs and efficiently leveraging key-value (KV) caches, it achieves up to 54% cost reduction when compared to alternative short-context approaches. The method also scales down to tiny information chunks (e.g., 500 tokens) without increasing the number of tokens encoded or sacrificing quality. Furthermore, we show that it is possible to generate schemas to generalize our approach to new tasks with minimal effort.

As an efficient alternative to conventional full finetuning, parameter-efficient finetuning (PEFT) is becoming the prevailing method to adapt pretrained language models. In PEFT, a lightweight module is learned on each dataset while the underlying pretrained language model remains unchanged, resulting in multiple compact modules representing diverse skills when applied to various domains and tasks. In this paper, we propose to compose these parameter-efficient modules through linear arithmetic operations in the weight space, thereby integrating different module capabilities. Specifically, we first define addition and negation operators for the module, and then further compose these two basic operators to perform flexible arithmetic. Our approach requires no additional training and enables highly flexible module composition. We apply different arithmetic operations to compose the parameter-efficient modules for (1) distribution generalization, (2) multi-tasking, (3) unlearning, and (4) domain transfer. Additionally, we extend our approach to detoxify Alpaca-LoRA, the latest instruction-tuned large language model based on LLaMA. Empirical results demonstrate that our approach produces new and effective parameter-efficient modules that significantly outperform existing ones across all settings.

The scene graph generation (SGG) task involves detecting objects within an image and predicting predicates that represent the relationships between the objects. However, in SGG benchmark datasets, each subject-object pair is annotated with a single predicate even though a single predicate may exhibit diverse semantics (i.e., semantic diversity), existing SGG models are trained to predict the one and only predicate for each pair. This in turn results in the SGG models to overlook the semantic diversity that may exist in a predicate, thus leading to biased predictions. In this paper, we propose a novel model-agnostic Semantic Diversity-aware Prototype-based Learning (DPL) framework that enables unbiased predictions based on the understanding of the semantic diversity of predicates. Specifically, DPL learns the regions in the semantic space covered by each predicate to distinguish among the various different semantics that a single predicate can represent. Extensive experiments demonstrate that our proposed model-agnostic DPL framework brings significant performance improvement on existing SGG models, and also effectively understands the semantic diversity of predicates.

Neural networks have become an increasingly popular tool for solving many real-world problems. They are a general framework for differentiable optimization which includes many other machine learning approaches as special cases. In this thesis we build a category-theoretic formalism around a class of neural networks exemplified by CycleGAN. CycleGAN is a collection of neural networks, closed under composition, whose inductive bias is increased by enforcing composition invariants, i.e. cycle-consistencies. Inspired by Functorial Data Migration, we specify the interconnection of these networks using a categorical schema, and network instances as set-valued functors on this schema. We also frame neural network architectures, datasets, models, and a number of other concepts in a categorical setting and thus show a special class of functors, rather than functions, can be learned using gradient descent. We use the category-theoretic framework to conceive a novel neural network architecture whose goal is to learn the task of object insertion and object deletion in images with unpaired data. We test the architecture on three different datasets and obtain promising results.

Transfer learning has recently become the dominant paradigm of machine learning. Pre-trained models fine-tuned for downstream tasks achieve better performance with fewer labelled examples. Nonetheless, it remains unclear how to develop models that specialise towards multiple tasks without incurring negative interference and that generalise systematically to non-identically distributed tasks. Modular deep learning has emerged as a promising solution to these challenges. In this framework, units of computation are often implemented as autonomous parameter-efficient modules. Information is conditionally routed to a subset of modules and subsequently aggregated. These properties enable positive transfer and systematic generalisation by separating computation from routing and updating modules locally. We offer a survey of modular architectures, providing a unified view over several threads of research that evolved independently in the scientific literature. Moreover, we explore various additional purposes of modularity, including scaling language models, causal inference, programme induction, and planning in reinforcement learning. Finally, we report various concrete applications where modularity has been successfully deployed such as cross-lingual and cross-modal knowledge transfer. Related talks and projects to this survey, are available at https://www.modulardeeplearning.com/.

It has been observed that representations learned by distinct neural networks conceal structural similarities when the models are trained under similar inductive biases. From a geometric perspective, identifying the classes of transformations and the related invariances that connect these representations is fundamental to unlocking applications, such as merging, stitching, and reusing different neural modules. However, estimating task-specific transformations a priori can be challenging and expensive due to several factors (e.g., weights initialization, training hyperparameters, or data modality). To this end, we introduce a versatile method to directly incorporate a set of invariances into the representations, constructing a product space of invariant components on top of the latent representations without requiring prior knowledge about the optimal invariance to infuse. We validate our solution on classification and reconstruction tasks, observing consistent latent similarity and downstream performance improvements in a zero-shot stitching setting. The experimental analysis comprises three modalities (vision, text, and graphs), twelve pretrained foundational models, nine benchmarks, and several architectures trained from scratch.

Recent advances in text autoencoders have significantly improved the quality of the latent space, which enables models to generate grammatical and consistent text from aggregated latent vectors. As a successful application of this property, unsupervised opinion summarization models generate a summary by decoding the aggregated latent vectors of inputs. More specifically, they perform the aggregation via simple average. However, little is known about how the vector aggregation step affects the generation quality. In this study, we revisit the commonly used simple average approach by examining the latent space and generated summaries. We found that text autoencoders tend to generate overly generic summaries from simply averaged latent vectors due to an unexpected L_2-norm shrinkage in the aggregated latent vectors, which we refer to as summary vector degeneration. To overcome this issue, we develop a framework Coop, which searches input combinations for the latent vector aggregation using input-output word overlap. Experimental results show that Coop successfully alleviates the summary vector degeneration issue and establishes new state-of-the-art performance on two opinion summarization benchmarks. Code is available at https://github.com/megagonlabs/coop.

Learning representations that capture the underlying data generating process is a key problem for data efficient and robust use of neural networks. One key property for robustness which the learned representation should capture and which recently received a lot of attention is described by the notion of invariance. In this work we provide a causal perspective and new algorithm for learning invariant representations. Empirically we show that this algorithm works well on a diverse set of tasks and in particular we observe state-of-the-art performance on domain generalization, where we are able to significantly boost the score of existing models.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by non-local network are almost the same for different query positions within an image. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further observe that this simplified design shares similar structure with Squeeze-Excitation Network (SENet). Hence we unify them into a three-step general framework for global context modeling. Within the general framework, we design a better instantiation, called the global context (GC) block, which is lightweight and can effectively model the global context. The lightweight property allows us to apply it for multiple layers in a backbone network to construct a global context network (GCNet), which generally outperforms both simplified NLNet and SENet on major benchmarks for various recognition tasks. The code and configurations are released at https://github.com/xvjiarui/GCNet.

The goal of lifelong learning is to continuously learn from non-stationary distributions, where the non-stationarity is typically imposed by a sequence of distinct tasks. Prior works have mostly considered idealistic settings, where the identity of tasks is known at least at training. In this paper we focus on a fundamentally harder, so-called task-agnostic setting where the task identities are not known and the learning machine needs to infer them from the observations. Our algorithm, which we call TAME (Task-Agnostic continual learning using Multiple Experts), automatically detects the shift in data distributions and switches between task expert networks in an online manner. At training, the strategy for switching between tasks hinges on an extremely simple observation that for each new coming task there occurs a statistically-significant deviation in the value of the loss function that marks the onset of this new task. At inference, the switching between experts is governed by the selector network that forwards the test sample to its relevant expert network. The selector network is trained on a small subset of data drawn uniformly at random. We control the growth of the task expert networks as well as selector network by employing online pruning. Our experimental results show the efficacy of our approach on benchmark continual learning data sets, outperforming the previous task-agnostic methods and even the techniques that admit task identities at both training and testing, while at the same time using a comparable model size.

Long-range dependencies are critical for effective graph representation learning, yet most existing datasets focus on small graphs tailored to inductive tasks, offering limited insight into long-range interactions. Current evaluations primarily compare models employing global attention (e.g., graph transformers) with those using local neighborhood aggregation (e.g., message-passing neural networks) without a direct measurement of long-range dependency. In this work, we introduce City-Networks, a novel large-scale transductive learning dataset derived from real-world city roads. This dataset features graphs with over 10^5 nodes and significantly larger diameters than those in existing benchmarks, naturally embodying long-range information. We annotate the graphs using an eccentricity-based approach, ensuring that the classification task inherently requires information from distant nodes. Furthermore, we propose a model-agnostic measurement based on the Jacobians of neighbors from distant hops, offering a principled quantification of long-range dependencies. Finally, we provide theoretical justifications for both our dataset design and the proposed measurement - particularly by focusing on over-smoothing and influence score dilution - which establishes a robust foundation for further exploration of long-range interactions in graph neural networks.

Diffusion models have emerged as a promising alternative to autoregressive models in modeling discrete categorical data. Yet diffusion models that directly work on discrete data space do not fully exploit the power of iterative refinement, as the signals are lost during the transition between discrete states. Existing continuous diffusion models for discrete data have limited performance compared to discrete approaches, and the unclear link between them restricts the development of diffusion models for discrete data. In this work, we propose a continuous diffusion model for language modeling that incorporates the geometry of the underlying categorical distribution. We establish a connection between the discrete diffusion and continuous flow on the statistical manifold, and building on the analogy, we introduce a simple design for the diffusion process that generalizes previous discrete diffusion models. We further propose a simulation-free training framework based on radial symmetry and a simple technique to address the high dimensionality of the manifold. Comprehensive experiments on language modeling benchmarks and other modalities show that our method outperforms existing discrete diffusion models and approaches the performance of autoregressive models. Codes available at https://github.com/harryjo97/RDLM{https://github.com/harryjo97/RDLM}.

Modern sequence models (e.g., Transformers, linear RNNs, etc.) emerged as dominant backbones of recent deep learning frameworks, mainly due to their efficiency, representational power, and/or ability to capture long-range dependencies. Adopting these sequence models for graph-structured data has recently gained popularity as the alternative to Message Passing Neural Networks (MPNNs). There is, however, a lack of a common foundation about what constitutes a good graph sequence model, and a mathematical description of the benefits and deficiencies in adopting different sequence models for learning on graphs. To this end, we first present Graph Sequence Model (GSM), a unifying framework for adopting sequence models for graphs, consisting of three main steps: (1) Tokenization, which translates the graph into a set of sequences; (2) Local Encoding, which encodes local neighborhoods around each node; and (3) Global Encoding, which employs a scalable sequence model to capture long-range dependencies within the sequences. This framework allows us to understand, evaluate, and compare the power of different sequence model backbones in graph tasks. Our theoretical evaluations of the representation power of Transformers and modern recurrent models through the lens of global and local graph tasks show that there are both negative and positive sides for both types of models. Building on this observation, we present GSM++, a fast hybrid model that uses the Hierarchical Affinity Clustering (HAC) algorithm to tokenize the graph into hierarchical sequences, and then employs a hybrid architecture of Transformer to encode these sequences. Our theoretical and experimental results support the design of GSM++, showing that GSM++ outperforms baselines in most benchmark evaluations.

Few-shot models aim at making predictions using a minimal number of labeled examples from a given task. The main challenge in this area is the one-shot setting where only one element represents each class. We propose HyperShot - the fusion of kernels and hypernetwork paradigm. Compared to reference approaches that apply a gradient-based adjustment of the parameters, our model aims to switch the classification module parameters depending on the task's embedding. In practice, we utilize a hypernetwork, which takes the aggregated information from support data and returns the classifier's parameters handcrafted for the considered problem. Moreover, we introduce the kernel-based representation of the support examples delivered to hypernetwork to create the parameters of the classification module. Consequently, we rely on relations between embeddings of the support examples instead of direct feature values provided by the backbone models. Thanks to this approach, our model can adapt to highly different tasks.

A major challenge in structured prediction is to represent the interdependencies within output structures. When outputs are structured as sequences, linear-chain conditional random fields (CRFs) are a widely used model class which can learn local dependencies in the output. However, the CRF's Markov assumption makes it impossible for CRFs to represent distributions with nonlocal dependencies, and standard CRFs are unable to respect nonlocal constraints of the data (such as global arity constraints on output labels). We present a generalization of CRFs that can enforce a broad class of constraints, including nonlocal ones, by specifying the space of possible output structures as a regular language L. The resulting regular-constrained CRF (RegCCRF) has the same formal properties as a standard CRF, but assigns zero probability to all label sequences not in L. Notably, RegCCRFs can incorporate their constraints during training, while related models only enforce constraints during decoding. We prove that constrained training is never worse than constrained decoding, and show empirically that it can be substantially better in practice. Additionally, we demonstrate a practical benefit on downstream tasks by incorporating a RegCCRF into a deep neural model for semantic role labeling, exceeding state-of-the-art results on a standard dataset.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

We define the bicategory of Graph Convolutional Neural Networks GCNN_n for an arbitrary graph with n nodes. We show it can be factored through the already existing categorical constructions for deep learning called Para and Lens with the base category set to the CoKleisli category of the product comonad. We prove that there exists an injective-on-objects, faithful 2-functor GCNN_n to Para(CoKl(R^{n times n} times -)). We show that this construction allows us to treat the adjacency matrix of a GCNN as a global parameter instead of a a local, layer-wise one. This gives us a high-level categorical characterisation of a particular kind of inductive bias GCNNs possess. Lastly, we hypothesize about possible generalisations of GCNNs to general message-passing graph neural networks, connections to equivariant learning, and the (lack of) functoriality of activation functions.

Automatic bundle construction is a crucial prerequisite step in various bundle-aware online services. Previous approaches are mostly designed to model the bundling strategy of existing bundles. However, it is hard to acquire large-scale well-curated bundle dataset, especially for those platforms that have not offered bundle services before. Even for platforms with mature bundle services, there are still many items that are included in few or even zero bundles, which give rise to sparsity and cold-start challenges in the bundle construction models. To tackle these issues, we target at leveraging multimodal features, item-level user feedback signals, and the bundle composition information, to achieve a comprehensive formulation of bundle construction. Nevertheless, such formulation poses two new technical challenges: 1) how to learn effective representations by optimally unifying multiple features, and 2) how to address the problems of modality missing, noise, and sparsity problems induced by the incomplete query bundles. In this work, to address these technical challenges, we propose a Contrastive Learning-enhanced Hierarchical Encoder method (CLHE). Specifically, we use self-attention modules to combine the multimodal and multi-item features, and then leverage both item- and bundle-level contrastive learning to enhance the representation learning, thus to counter the modality missing, noise, and sparsity problems. Extensive experiments on four datasets in two application domains demonstrate that our method outperforms a list of SOTA methods. The code and dataset are available at https://github.com/Xiaohao-Liu/CLHE.

Reliably generating structured outputs has become a critical capability for modern language model (LM) applications. Constrained decoding has emerged as the dominant technology across sectors for enforcing structured outputs during generation. Despite its growing adoption, little has been done with the systematic evaluation of the behaviors and performance of constrained decoding. Constrained decoding frameworks have standardized around JSON Schema as a structured data format, with most uses guaranteeing constraint compliance given a schema. However, there is poor understanding of the effectiveness of the methods in practice. We present an evaluation framework to assess constrained decoding approaches across three critical dimensions: efficiency in generating constraint-compliant outputs, coverage of diverse constraint types, and quality of the generated outputs. To facilitate this evaluation, we introduce JSONSchemaBench, a benchmark for constrained decoding comprising 10K real-world JSON schemas that encompass a wide range of constraints with varying complexity. We pair the benchmark with the existing official JSON Schema Test Suite and evaluate six state-of-the-art constrained decoding frameworks, including Guidance, Outlines, Llamacpp, XGrammar, OpenAI, and Gemini. Through extensive experiments, we gain insights into the capabilities and limitations of constrained decoding on structured generation with real-world JSON schemas. Our work provides actionable insights for improving constrained decoding frameworks and structured generation tasks, setting a new standard for evaluating constrained decoding and structured generation. We release JSONSchemaBench at https://github.com/guidance-ai/jsonschemabench

Diffusion Models are popular generative modeling methods in various vision tasks, attracting significant attention. They can be considered a unique instance of self-supervised learning methods due to their independence from label annotation. This survey explores the interplay between diffusion models and representation learning. It provides an overview of diffusion models' essential aspects, including mathematical foundations, popular denoising network architectures, and guidance methods. Various approaches related to diffusion models and representation learning are detailed. These include frameworks that leverage representations learned from pre-trained diffusion models for subsequent recognition tasks and methods that utilize advancements in representation and self-supervised learning to enhance diffusion models. This survey aims to offer a comprehensive overview of the taxonomy between diffusion models and representation learning, identifying key areas of existing concerns and potential exploration. Github link: https://github.com/dongzhuoyao/Diffusion-Representation-Learning-Survey-Taxonomy

A major goal of unsupervised learning is to discover data representations that are useful for subsequent tasks, without access to supervised labels during training. Typically, this involves minimizing a surrogate objective, such as the negative log likelihood of a generative model, with the hope that representations useful for subsequent tasks will arise as a side effect. In this work, we propose instead to directly target later desired tasks by meta-learning an unsupervised learning rule which leads to representations useful for those tasks. Specifically, we target semi-supervised classification performance, and we meta-learn an algorithm -- an unsupervised weight update rule -- that produces representations useful for this task. Additionally, we constrain our unsupervised update rule to a be a biologically-motivated, neuron-local function, which enables it to generalize to different neural network architectures, datasets, and data modalities. We show that the meta-learned update rule produces useful features and sometimes outperforms existing unsupervised learning techniques. We further show that the meta-learned unsupervised update rule generalizes to train networks with different widths, depths, and nonlinearities. It also generalizes to train on data with randomly permuted input dimensions and even generalizes from image datasets to a text task.

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.

We introduce the first metric for evaluating disentanglement at individual hierarchy levels of a structured latent representation. Applied to object-centric generative models, this offers a systematic, unified approach to evaluating (i) object separation between latent slots (ii) disentanglement of object properties inside individual slots (iii) disentanglement of intrinsic and extrinsic object properties. We theoretically show that for structured representations, our framework gives stronger guarantees of selecting a good model than previous disentanglement metrics. Experimentally, we demonstrate that viewing object compositionality as a disentanglement problem addresses several issues with prior visual metrics of object separation. As a core technical component, we present the first representation probing algorithm handling slot permutation invariance.

Modern techniques like contrastive learning have been effectively used in many areas, including computer vision, natural language processing, and graph-structured data. Creating positive examples that assist the model in learning robust and discriminative representations is a crucial stage in contrastive learning approaches. Usually, preset human intuition directs the selection of relevant data augmentations. Due to patterns that are easily recognized by humans, this rule of thumb works well in the vision and language domains. However, it is impractical to visually inspect the temporal structures in time series. The diversity of time series augmentations at both the dataset and instance levels makes it difficult to choose meaningful augmentations on the fly. In this study, we address this gap by analyzing time series data augmentation using information theory and summarizing the most commonly adopted augmentations in a unified format. We then propose a contrastive learning framework with parametric augmentation, AutoTCL, which can be adaptively employed to support time series representation learning. The proposed approach is encoder-agnostic, allowing it to be seamlessly integrated with different backbone encoders. Experiments on univariate forecasting tasks demonstrate the highly competitive results of our method, with an average 6.5\% reduction in MSE and 4.7\% in MAE over the leading baselines. In classification tasks, AutoTCL achieves a 1.2% increase in average accuracy.

Fuzzy similarity join is an important database operator widely used in practice. So far the research community has focused exclusively on optimizing fuzzy join scalability. However, practitioners today also struggle to optimize fuzzy-join quality, because they face a daunting space of parameters (e.g., distance-functions, distance-thresholds, tokenization-options, etc.), and often have to resort to a manual trial-and-error approach to program these parameters in order to optimize fuzzy-join quality. This key challenge of automatically generating high-quality fuzzy-join programs has received surprisingly little attention thus far. In this work, we study the problem of "auto-program" fuzzy-joins. Leveraging a geometric interpretation of distance-functions, we develop an unsupervised Auto-FuzzyJoin framework that can infer suitable fuzzy-join programs on given input tables, without requiring explicit human input such as labeled training data. Using Auto-FuzzyJoin, users only need to provide two input tables L and R, and a desired precision target tau (say 0.9). Auto-FuzzyJoin leverages the fact that one of the input is a reference table to automatically program fuzzy-joins that meet the precision target tau in expectation, while maximizing fuzzy-join recall (defined as the number of correctly joined records). Experiments on both existing benchmarks and a new benchmark with 50 fuzzy-join tasks created from Wikipedia data suggest that the proposed Auto-FuzzyJoin significantly outperforms existing unsupervised approaches, and is surprisingly competitive even against supervised approaches (e.g., Magellan and DeepMatcher) when 50\% of ground-truth labels are used as training data.

When considering a model architecture, there are several ways to reduce its memory footprint. Historically, popular approaches included selecting smaller architectures and creating sparse networks through pruning. More recently, randomized parameter-sharing (RPS) methods have gained traction for model compression at start of training. In this paper, we comprehensively assess the trade-off between memory and accuracy across RPS, pruning techniques, and building smaller models. Our findings demonstrate that RPS, which is both data and model-agnostic, consistently outperforms/matches smaller models and all moderately informed pruning strategies, such as MAG, SNIP, SYNFLOW, and GRASP, across the entire compression range. This advantage becomes particularly pronounced in higher compression scenarios. Notably, even when compared to highly informed pruning techniques like Lottery Ticket Rewinding (LTR), RPS exhibits superior performance in high compression settings. This points out inherent capacity advantage that RPS enjoys over sparse models. Theoretically, we establish RPS as a superior technique in terms of memory-efficient representation when compared to pruning for linear models. This paper argues in favor of paradigm shift towards RPS based models. During our rigorous evaluation of RPS, we identified issues in the state-of-the-art RPS technique ROAST, specifically regarding stability (ROAST's sensitivity to initialization hyperparameters, often leading to divergence) and Pareto-continuity (ROAST's inability to recover the accuracy of the original model at zero compression). We provably address both of these issues. We refer to the modified RPS, which incorporates our improvements, as STABLE-RPS.

The proliferation of pretrained models, as a result of advancements in pretraining techniques, has led to the emergence of a vast zoo of publicly available models. Effectively utilizing these resources to obtain models with robust out-of-distribution generalization capabilities for downstream tasks has become a crucial area of research. Previous research has primarily focused on identifying the most powerful models within the model zoo, neglecting to fully leverage the diverse inductive biases contained within. This paper argues that the knowledge contained in weaker models is valuable and presents a method for leveraging the diversity within the model zoo to improve out-of-distribution generalization capabilities. Specifically, we investigate the behaviors of various pretrained models across different domains of downstream tasks by characterizing the variations in their encoded representations in terms of two dimensions: diversity shift and correlation shift. This characterization enables us to propose a new algorithm for integrating diverse pretrained models, not limited to the strongest models, in order to achieve enhanced out-of-distribution generalization performance. Our proposed method demonstrates state-of-the-art empirical results on a variety of datasets, thus validating the benefits of utilizing diverse knowledge.

Graph representation learning is fundamental for analyzing graph-structured data. Exploring invariant graph representations remains a challenge for most existing graph representation learning methods. In this paper, we propose a cross-view graph consistency learning (CGCL) method that learns invariant graph representations for link prediction. First, two complementary augmented views are derived from an incomplete graph structure through a bidirectional graph structure augmentation scheme. This augmentation scheme mitigates the potential information loss that is commonly associated with various data augmentation techniques involving raw graph data, such as edge perturbation, node removal, and attribute masking. Second, we propose a CGCL model that can learn invariant graph representations. A cross-view training scheme is proposed to train the proposed CGCL model. This scheme attempts to maximize the consistency information between one augmented view and the graph structure reconstructed from the other augmented view. Furthermore, we offer a comprehensive theoretical CGCL analysis. This paper empirically and experimentally demonstrates the effectiveness of the proposed CGCL method, achieving competitive results on graph datasets in comparisons with several state-of-the-art algorithms.

The growing number of parameter-efficient adaptations of a base large language model (LLM) calls for studying whether we can reuse such trained adapters to improve performance for new tasks. We study how to best build a library of adapters given multi-task data and devise techniques for both zero-shot and supervised task generalization through routing in such library. We benchmark existing approaches to build this library and introduce model-based clustering, MBC, a method that groups tasks based on the similarity of their adapter parameters, indirectly optimizing for transfer across the multi-task dataset. To re-use the library, we present a novel zero-shot routing mechanism, Arrow, which enables dynamic selection of the most relevant adapters for new inputs without the need for retraining. We experiment with several LLMs, such as Phi-2 and Mistral, on a wide array of held-out tasks, verifying that MBC-based adapters and Arrow routing lead to superior generalization to new tasks. We make steps towards creating modular, adaptable LLMs that can match or outperform traditional joint training.

By transferring knowledge from large, diverse, task-agnostic datasets, modern machine learning models can solve specific downstream tasks either zero-shot or with small task-specific datasets to a high level of performance. While this capability has been demonstrated in other fields such as computer vision, natural language processing or speech recognition, it remains to be shown in robotics, where the generalization capabilities of the models are particularly critical due to the difficulty of collecting real-world robotic data. We argue that one of the keys to the success of such general robotic models lies with open-ended task-agnostic training, combined with high-capacity architectures that can absorb all of the diverse, robotic data. In this paper, we present a model class, dubbed Robotics Transformer, that exhibits promising scalable model properties. We verify our conclusions in a study of different model classes and their ability to generalize as a function of the data size, model size, and data diversity based on a large-scale data collection on real robots performing real-world tasks. The project's website and videos can be found at robotics-transformer1.github.io

GraphRAG addresses significant challenges in Retrieval-Augmented Generation (RAG) by leveraging graphs with embedded knowledge to enhance the reasoning capabilities of Large Language Models (LLMs). Despite its promising potential, the GraphRAG community currently lacks a unified framework for fine-grained decomposition of the graph-based knowledge retrieval process. Furthermore, there is no systematic categorization or evaluation of existing solutions within the retrieval process. In this paper, we present LEGO-GraphRAG, a modular framework that decomposes the retrieval process of GraphRAG into three interconnected modules: subgraph-extraction, path-filtering, and path-refinement. We systematically summarize and classify the algorithms and neural network (NN) models relevant to each module, providing a clearer understanding of the design space for GraphRAG instances. Additionally, we identify key design factors, such as Graph Coupling and Computational Cost, that influence the effectiveness of GraphRAG implementations. Through extensive empirical studies, we construct high-quality GraphRAG instances using a representative selection of solutions and analyze their impact on retrieval and reasoning performance. Our findings offer critical insights into optimizing GraphRAG instance design, ultimately contributing to the advancement of more accurate and contextually relevant LLM applications.

Text-to-image (T2I) generative models have attracted significant attention and found extensive applications within and beyond academic research. For example, the Civitai community, a platform for T2I innovation, currently hosts an impressive array of 74,492 distinct models. However, this diversity presents a formidable challenge in selecting the most appropriate model and parameters, a process that typically requires numerous trials. Drawing inspiration from the tool usage research of large language models (LLMs), we introduce DiffAgent, an LLM agent designed to screen the accurate selection in seconds via API calls. DiffAgent leverages a novel two-stage training framework, SFTA, enabling it to accurately align T2I API responses with user input in accordance with human preferences. To train and evaluate DiffAgent's capabilities, we present DABench, a comprehensive dataset encompassing an extensive range of T2I APIs from the community. Our evaluations reveal that DiffAgent not only excels in identifying the appropriate T2I API but also underscores the effectiveness of the SFTA training framework. Codes are available at https://github.com/OpenGVLab/DiffAgent.

Graph Neural Networks (GNNs) have achieved remarkable performance on graph-based tasks. The key idea for GNNs is to obtain informative representation through aggregating information from local neighborhoods. However, it remains an open question whether the neighborhood information is adequately aggregated for learning representations of nodes with few neighbors. To address this, we propose a simple and efficient data augmentation strategy, local augmentation, to learn the distribution of the node features of the neighbors conditioned on the central node's feature and enhance GNN's expressive power with generated features. Local augmentation is a general framework that can be applied to any GNN model in a plug-and-play manner. It samples feature vectors associated with each node from the learned conditional distribution as additional input for the backbone model at each training iteration. Extensive experiments and analyses show that local augmentation consistently yields performance improvement when applied to various GNN architectures across a diverse set of benchmarks. For example, experiments show that plugging in local augmentation to GCN and GAT improves by an average of 3.4\% and 1.6\% in terms of test accuracy on Cora, Citeseer, and Pubmed. Besides, our experimental results on large graphs (OGB) show that our model consistently improves performance over backbones. Code is available at https://github.com/SongtaoLiu0823/LAGNN.

We present a general framework for symmetrizing an arbitrary neural-network architecture and making it equivariant with respect to a given group. We build upon the proposals of Kim et al. (2023); Kaba et al. (2023) for symmetrization, and improve them by replacing their conversion of neural features into group representations, with an optimization whose loss intuitively measures the distance between group orbits. This change makes our approach applicable to a broader range of matrix groups, such as the Lorentz group O(1, 3), than these two proposals. We experimentally show our method's competitiveness on the SO(2) image classification task, and also its increased generality on the task with O(1, 3). Our implementation will be made accessible at https://github.com/tiendatnguyen-vision/Orbit-symmetrize.

A key to knowledge graph embedding (KGE) is to choose a proper representation space, e.g., point-wise Euclidean space and complex vector space. In this paper, we propose a unified perspective of embedding and introduce uncertainty into KGE from the view of group theory. Our model can incorporate existing models (i.e., generality), ensure the computation is tractable (i.e., efficiency) and enjoy the expressive power of complex random variables (i.e., expressiveness). The core idea is that we embed entities/relations as elements of a symmetric group, i.e., permutations of a set. Permutations of different sets can reflect different properties of embedding. And the group operation of symmetric groups is easy to compute. In specific, we show that the embedding of many existing models, point vectors, can be seen as elements of a symmetric group. To reflect uncertainty, we first embed entities/relations as permutations of a set of random variables. A permutation can transform a simple random variable into a complex random variable for greater expressiveness, called a normalizing flow. We then define scoring functions by measuring the similarity of two normalizing flows, namely NFE. We construct several instantiating models and prove that they are able to learn logical rules. Experimental results demonstrate the effectiveness of introducing uncertainty and our model. The code is available at https://github.com/changyi7231/NFE.

While many unsupervised learning models focus on one family of tasks, either generative or discriminative, we explore the possibility of a unified representation learner: a model which uses a single pre-training stage to address both families of tasks simultaneously. We identify diffusion models as a prime candidate. Diffusion models have risen to prominence as a state-of-the-art method for image generation, denoising, inpainting, super-resolution, manipulation, etc. Such models involve training a U-Net to iteratively predict and remove noise, and the resulting model can synthesize high fidelity, diverse, novel images. The U-Net architecture, as a convolution-based architecture, generates a diverse set of feature representations in the form of intermediate feature maps. We present our findings that these embeddings are useful beyond the noise prediction task, as they contain discriminative information and can also be leveraged for classification. We explore optimal methods for extracting and using these embeddings for classification tasks, demonstrating promising results on the ImageNet classification task. We find that with careful feature selection and pooling, diffusion models outperform comparable generative-discriminative methods such as BigBiGAN for classification tasks. We investigate diffusion models in the transfer learning regime, examining their performance on several fine-grained visual classification datasets. We compare these embeddings to those generated by competing architectures and pre-trainings for classification tasks.

Temporal networks have been widely used to model real-world complex systems such as financial systems and e-commerce systems. In a temporal network, the joint neighborhood of a set of nodes often provides crucial structural information useful for predicting whether they may interact at a certain time. However, recent representation learning methods for temporal networks often fail to extract such information or depend on online construction of structural features, which is time-consuming. To address the issue, this work proposes Neighborhood-Aware Temporal network model (NAT). For each node in the network, NAT abandons the commonly-used one-single-vector-based representation while adopting a novel dictionary-type neighborhood representation. Such a dictionary representation records a downsampled set of the neighboring nodes as keys, and allows fast construction of structural features for a joint neighborhood of multiple nodes. We also design a dedicated data structure termed N-cache to support parallel access and update of those dictionary representations on GPUs. NAT gets evaluated over seven real-world large-scale temporal networks. NAT not only outperforms all cutting-edge baselines by averaged 1.2% and 4.2% in transductive and inductive link prediction accuracy, respectively, but also keeps scalable by achieving a speed-up of 4.1-76.7x against the baselines that adopt joint structural features and achieves a speed-up of 1.6-4.0x against the baselines that cannot adopt those features. The link to the code: https: //github.com/Graph-COM/Neighborhood-Aware-Temporal-Network.

Knowledge Graphs (KG) are of vital importance for multiple applications on the web, including information retrieval, recommender systems, and metadata annotation. Regardless of whether they are built manually by domain experts or with automatic pipelines, KGs are often incomplete. Recent work has begun to explore the use of textual descriptions available in knowledge graphs to learn vector representations of entities in order to preform link prediction. However, the extent to which these representations learned for link prediction generalize to other tasks is unclear. This is important given the cost of learning such representations. Ideally, we would prefer representations that do not need to be trained again when transferring to a different task, while retaining reasonable performance. In this work, we propose a holistic evaluation protocol for entity representations learned via a link prediction objective. We consider the inductive link prediction and entity classification tasks, which involve entities not seen during training. We also consider an information retrieval task for entity-oriented search. We evaluate an architecture based on a pretrained language model, that exhibits strong generalization to entities not observed during training, and outperforms related state-of-the-art methods (22% MRR improvement in link prediction on average). We further provide evidence that the learned representations transfer well to other tasks without fine-tuning. In the entity classification task we obtain an average improvement of 16% in accuracy compared with baselines that also employ pre-trained models. In the information retrieval task, we obtain significant improvements of up to 8.8% in NDCG@10 for natural language queries. We thus show that the learned representations are not limited KG-specific tasks, and have greater generalization properties than evaluated in previous work.

Graph Contrastive Learning (GCL) has emerged as a popular training approach for learning node embeddings from augmented graphs without labels. Despite the key principle that maximizing the similarity between positive node pairs while minimizing it between negative node pairs is well established, some fundamental problems are still unclear. Considering the complex graph structure, are some nodes consistently well-trained and following this principle even with different graph augmentations? Or are there some nodes more likely to be untrained across graph augmentations and violate the principle? How to distinguish these nodes and further guide the training of GCL? To answer these questions, we first present experimental evidence showing that the training of GCL is indeed imbalanced across all nodes. To address this problem, we propose the metric "node compactness", which is the lower bound of how a node follows the GCL principle related to the range of augmentations. We further derive the form of node compactness theoretically through bound propagation, which can be integrated into binary cross-entropy as a regularization. To this end, we propose the PrOvable Training (POT) for GCL, which regularizes the training of GCL to encode node embeddings that follows the GCL principle better. Through extensive experiments on various benchmarks, POT consistently improves the existing GCL approaches, serving as a friendly plugin.

Learning from a few examples remains a key challenge in machine learning. Despite recent advances in important domains such as vision and language, the standard supervised deep learning paradigm does not offer a satisfactory solution for learning new concepts rapidly from little data. In this work, we employ ideas from metric learning based on deep neural features and from recent advances that augment neural networks with external memories. Our framework learns a network that maps a small labelled support set and an unlabelled example to its label, obviating the need for fine-tuning to adapt to new class types. We then define one-shot learning problems on vision (using Omniglot, ImageNet) and language tasks. Our algorithm improves one-shot accuracy on ImageNet from 87.6% to 93.2% and from 88.0% to 93.8% on Omniglot compared to competing approaches. We also demonstrate the usefulness of the same model on language modeling by introducing a one-shot task on the Penn Treebank.

Temporal hypergraphs provide a powerful paradigm for modeling time-dependent, higher-order interactions in complex systems. Representation learning for hypergraphs is essential for extracting patterns of the higher-order interactions that are critically important in real-world problems in social network analysis, neuroscience, finance, etc. However, existing methods are typically designed only for specific tasks or static hypergraphs. We present CAT-Walk, an inductive method that learns the underlying dynamic laws that govern the temporal and structural processes underlying a temporal hypergraph. CAT-Walk introduces a temporal, higher-order walk on hypergraphs, SetWalk, that extracts higher-order causal patterns. CAT-Walk uses a novel adaptive and permutation invariant pooling strategy, SetMixer, along with a set-based anonymization process that hides the identity of hyperedges. Finally, we present a simple yet effective neural network model to encode hyperedges. Our evaluation on 10 hypergraph benchmark datasets shows that CAT-Walk attains outstanding performance on temporal hyperedge prediction benchmarks in both inductive and transductive settings. It also shows competitive performance with state-of-the-art methods for node classification. (https://github.com/ubc-systopia/CATWalk)

We present an open-source, pip installable toolkit, Sig-Networks, the first of its kind for longitudinal language modelling. A central focus is the incorporation of Signature-based Neural Network models, which have recently shown success in temporal tasks. We apply and extend published research providing a full suite of signature-based models. Their components can be used as PyTorch building blocks in future architectures. Sig-Networks enables task-agnostic dataset plug-in, seamless pre-processing for sequential data, parameter flexibility, automated tuning across a range of models. We examine signature networks under three different NLP tasks of varying temporal granularity: counselling conversations, rumour stance switch and mood changes in social media threads, showing SOTA performance in all three, and provide guidance for future tasks. We release the Toolkit as a PyTorch package with an introductory video, Git repositories for preprocessing and modelling including sample notebooks on the modeled NLP tasks.

Recently, there has been a surge of interest in employing neural networks for graph generation, a fundamental statistical learning problem with critical applications like molecule design and community analysis. However, most approaches encounter significant limitations when generating large-scale graphs. This is due to their requirement to output the full adjacency matrices whose size grows quadratically with the number of nodes. In response to this challenge, we introduce a new, simple, and scalable graph representation named gap encoded edge list (GEEL) that has a small representation size that aligns with the number of edges. In addition, GEEL significantly reduces the vocabulary size by incorporating the gap encoding and bandwidth restriction schemes. GEEL can be autoregressively generated with the incorporation of node positional encoding, and we further extend GEEL to deal with attributed graphs by designing a new grammar. Our findings reveal that the adoption of this compact representation not only enhances scalability but also bolsters performance by simplifying the graph generation process. We conduct a comprehensive evaluation across ten non-attributed and two molecular graph generation tasks, demonstrating the effectiveness of GEEL.

We adapt previous research on category theory and topological unsupervised learning to develop a functorial perspective on manifold learning, also known as nonlinear dimensionality reduction. We first characterize manifold learning algorithms as functors that map pseudometric spaces to optimization objectives and that factor through hierarchical clustering functors. We then use this characterization to prove refinement bounds on manifold learning loss functions and construct a hierarchy of manifold learning algorithms based on their equivariants. We express several popular manifold learning algorithms as functors at different levels of this hierarchy, including Metric Multidimensional Scaling, IsoMap, and UMAP. Next, we use interleaving distance to study the stability of a broad class of manifold learning algorithms. We present bounds on how closely the embeddings these algorithms produce from noisy data approximate the embeddings they would learn from noiseless data. Finally, we use our framework to derive a set of novel manifold learning algorithms, which we experimentally demonstrate are competitive with the state of the art.

In this work we take a Category Theoretic perspective on the relationship between probabilistic modeling and function approximation. We begin by defining two extensions of function composition to stochastic process subordination: one based on the co-Kleisli category under the comonad (Omega x -) and one based on the parameterization of a category with a Lawvere theory. We show how these extensions relate to the category Stoch and other Markov Categories. Next, we apply the Para construction to extend stochastic processes to parameterized statistical models and we define a way to compose the likelihood functions of these models. We conclude with a demonstration of how the Maximum Likelihood Estimation procedure defines an identity-on-objects functor from the category of statistical models to the category of Learners. Code to accompany this paper can be found at https://github.com/dshieble/Categorical_Stochastic_Processes_and_Likelihood

Unsupervised representation learning with contrastive learning achieved great success. This line of methods duplicate each training batch to construct contrastive pairs, making each training batch and its augmented version forwarded simultaneously and leading to additional computation. We propose a new jigsaw clustering pretext task in this paper, which only needs to forward each training batch itself, and reduces the training cost. Our method makes use of information from both intra- and inter-images, and outperforms previous single-batch based ones by a large margin. It is even comparable to the contrastive learning methods when only half of training batches are used. Our method indicates that multiple batches during training are not necessary, and opens the door for future research of single-batch unsupervised methods. Our models trained on ImageNet datasets achieve state-of-the-art results with linear classification, outperforming previous single-batch methods by 2.6%. Models transferred to COCO datasets outperform MoCo v2 by 0.4% with only half of the training batches. Our pretrained models outperform supervised ImageNet pretrained models on CIFAR-10 and CIFAR-100 datasets by 0.9% and 4.1% respectively. Code is available at https://github.com/Jia-Research-Lab/JigsawClustering

Unsupervised learning methods based on contrastive learning have drawn increasing attention and achieved promising results. Most of them aim to learn representations invariant to instance-level variations, which are provided by different views of the same instance. In this paper, we propose Invariance Propagation to focus on learning representations invariant to category-level variations, which are provided by different instances from the same category. Our method recursively discovers semantically consistent samples residing in the same high-density regions in representation space. We demonstrate a hard sampling strategy to concentrate on maximizing the agreement between the anchor sample and its hard positive samples, which provide more intra-class variations to help capture more abstract invariance. As a result, with a ResNet-50 as the backbone, our method achieves 71.3% top-1 accuracy on ImageNet linear classification and 78.2% top-5 accuracy fine-tuning on only 1% labels, surpassing previous results. We also achieve state-of-the-art performance on other downstream tasks, including linear classification on Places205 and Pascal VOC, and transfer learning on small scale datasets.