Daily Papers

Generative policies trained with human demonstrations can autonomously accomplish multimodal, long-horizon tasks. However, during inference, humans are often removed from the policy execution loop, limiting the ability to guide a pre-trained policy towards a specific sub-goal or trajectory shape among multiple predictions. Naive human intervention may inadvertently exacerbate distribution shift, leading to constraint violations or execution failures. To better align policy output with human intent without inducing out-of-distribution errors, we propose an Inference-Time Policy Steering (ITPS) framework that leverages human interactions to bias the generative sampling process, rather than fine-tuning the policy on interaction data. We evaluate ITPS across three simulated and real-world benchmarks, testing three forms of human interaction and associated alignment distance metrics. Among six sampling strategies, our proposed stochastic sampling with diffusion policy achieves the best trade-off between alignment and distribution shift. Videos are available at https://yanweiw.github.io/itps/.

In this paper, we study Chinese Spelling Correction (CSC) as a joint decision made by two separate models: a language model and an error model. Through empirical analysis, we find that fine-tuning BERT tends to over-fit the error model while under-fit the language model, resulting in poor generalization to out-of-distribution error patterns. Given that BERT is the backbone of most CSC models, this phenomenon has a significant negative impact. To address this issue, we are releasing a multi-domain benchmark LEMON, with higher quality and diversity than existing benchmarks, to allow a comprehensive assessment of the open domain generalization of CSC models. Then, we demonstrate that a very simple strategy, randomly masking 20\% non-error tokens from the input sequence during fine-tuning is sufficient for learning a much better language model without sacrificing the error model. This technique can be applied to any model architecture and achieves new state-of-the-art results on SIGHAN, ECSpell, and LEMON.

Sharpness of minima is a promising quantity that can correlate with generalization in deep networks and, when optimized during training, can improve generalization. However, standard sharpness is not invariant under reparametrizations of neural networks, and, to fix this, reparametrization-invariant sharpness definitions have been proposed, most prominently adaptive sharpness (Kwon et al., 2021). But does it really capture generalization in modern practical settings? We comprehensively explore this question in a detailed study of various definitions of adaptive sharpness in settings ranging from training from scratch on ImageNet and CIFAR-10 to fine-tuning CLIP on ImageNet and BERT on MNLI. We focus mostly on transformers for which little is known in terms of sharpness despite their widespread usage. Overall, we observe that sharpness does not correlate well with generalization but rather with some training parameters like the learning rate that can be positively or negatively correlated with generalization depending on the setup. Interestingly, in multiple cases, we observe a consistent negative correlation of sharpness with out-of-distribution error implying that sharper minima can generalize better. Finally, we illustrate on a simple model that the right sharpness measure is highly data-dependent, and that we do not understand well this aspect for realistic data distributions. The code of our experiments is available at https://github.com/tml-epfl/sharpness-vs-generalization.

The ability to generate SPARQL queries from natural language questions is crucial for ensuring efficient and accurate retrieval of structured data from knowledge graphs (KG). While large language models (LLMs) have been widely adopted for SPARQL query generation, they are often susceptible to hallucinations and out-of-distribution errors when producing KG elements like Uniform Resource Identifiers (URIs) based on internal parametric knowledge. This often results in content that appears plausible but is factually incorrect, posing significant challenges for their use in real-world information retrieval (IR) applications. This has led to increased research aimed at detecting and mitigating such errors. In this paper, we introduce PGMR (Post-Generation Memory Retrieval), a modular framework that incorporates a non-parametric memory module to retrieve KG elements and enhance LLM-based SPARQL query generation. Our experimental results indicate that PGMR consistently delivers strong performance across diverse datasets, data distributions, and LLMs. Notably, PGMR significantly mitigates URI hallucinations, nearly eliminating the problem in several scenarios.

Domain generalization (DG) seeks to learn robust models that generalize well under unknown distribution shifts. As a critical aspect of DG, optimizer selection has not been explored in depth. Currently, most DG methods follow the widely used benchmark, DomainBed, and utilize Adam as the default optimizer for all datasets. However, we reveal that Adam is not necessarily the optimal choice for the majority of current DG methods and datasets. Based on the perspective of loss landscape flatness, we propose a novel approach, Flatness-Aware Minimization for Domain Generalization (FAD), which can efficiently optimize both zeroth-order and first-order flatness simultaneously for DG. We provide theoretical analyses of the FAD's out-of-distribution (OOD) generalization error and convergence. Our experimental results demonstrate the superiority of FAD on various DG datasets. Additionally, we confirm that FAD is capable of discovering flatter optima in comparison to other zeroth-order and first-order flatness-aware optimization methods.

Offline reinforcement learning (RL) offers a promising direction for learning policies from pre-collected datasets without requiring further interactions with the environment. However, existing methods struggle to handle out-of-distribution (OOD) extrapolation errors, especially in sparse reward or scarce data settings. In this paper, we propose a novel training algorithm called Conservative Density Estimation (CDE), which addresses this challenge by explicitly imposing constraints on the state-action occupancy stationary distribution. CDE overcomes the limitations of existing approaches, such as the stationary distribution correction method, by addressing the support mismatch issue in marginal importance sampling. Our method achieves state-of-the-art performance on the D4RL benchmark. Notably, CDE consistently outperforms baselines in challenging tasks with sparse rewards or insufficient data, demonstrating the advantages of our approach in addressing the extrapolation error problem in offline RL.

Pre-trained language models can be fine-tuned to solve diverse NLP tasks, including in few-shot settings. Thus fine-tuning allows the model to quickly pick up task-specific ``skills,'' but there has been limited study of where these newly-learnt skills reside inside the massive model. This paper introduces the term skill localization for this problem and proposes a solution. Given the downstream task and a model fine-tuned on that task, a simple optimization is used to identify a very small subset of parameters (sim0.01% of model parameters) responsible for (>95%) of the model's performance, in the sense that grafting the fine-tuned values for just this tiny subset onto the pre-trained model gives performance almost as well as the fine-tuned model. While reminiscent of recent works on parameter-efficient fine-tuning, the novel aspects here are that: (i) No further re-training is needed on the subset (unlike, say, with lottery tickets). (ii) Notable improvements are seen over vanilla fine-tuning with respect to calibration of predictions in-distribution (40-90% error reduction) as well as the quality of predictions out-of-distribution (OOD). In models trained on multiple tasks, a stronger notion of skill localization is observed, where the sparse regions corresponding to different tasks are almost disjoint, and their overlap (when it happens) is a proxy for task similarity. Experiments suggest that localization via grafting can assist certain forms of continual learning.

The usage of deep neural networks in safety-critical systems is limited by our ability to guarantee their correct behavior. Runtime monitors are components aiming to identify unsafe predictions and discard them before they can lead to catastrophic consequences. Several recent works on runtime monitoring have focused on out-of-distribution (OOD) detection, i.e., identifying inputs that are different from the training data. In this work, we argue that OOD detection is not a well-suited framework to design efficient runtime monitors and that it is more relevant to evaluate monitors based on their ability to discard incorrect predictions. We call this setting out-ofmodel-scope detection and discuss the conceptual differences with OOD. We also conduct extensive experiments on popular datasets from the literature to show that studying monitors in the OOD setting can be misleading: 1. very good OOD results can give a false impression of safety, 2. comparison under the OOD setting does not allow identifying the best monitor to detect errors. Finally, we also show that removing erroneous training data samples helps to train better monitors.

In monocular depth estimation, uncertainty estimation approaches mainly target the data uncertainty introduced by image noise. In contrast to prior work, we address the uncertainty due to lack of knowledge, which is relevant for the detection of data not represented by the training distribution, the so-called out-of-distribution (OOD) data. Motivated by anomaly detection, we propose to detect OOD images from an encoder-decoder depth estimation model based on the reconstruction error. Given the features extracted with the fixed depth encoder, we train an image decoder for image reconstruction using only in-distribution data. Consequently, OOD images result in a high reconstruction error, which we use to distinguish between in- and out-of-distribution samples. We built our experiments on the standard NYU Depth V2 and KITTI benchmarks as in-distribution data. Our post hoc method performs astonishingly well on different models and outperforms existing uncertainty estimation approaches without modifying the trained encoder-decoder depth estimation model.

We expect the generalization error to improve with more samples from a similar task, and to deteriorate with more samples from an out-of-distribution (OOD) task. In this work, we show a counter-intuitive phenomenon: the generalization error of a task can be a non-monotonic function of the number of OOD samples. As the number of OOD samples increases, the generalization error on the target task improves before deteriorating beyond a threshold. In other words, there is value in training on small amounts of OOD data. We use Fisher's Linear Discriminant on synthetic datasets and deep networks on computer vision benchmarks such as MNIST, CIFAR-10, CINIC-10, PACS and DomainNet to demonstrate and analyze this phenomenon. In the idealistic setting where we know which samples are OOD, we show that these non-monotonic trends can be exploited using an appropriately weighted objective of the target and OOD empirical risk. While its practical utility is limited, this does suggest that if we can detect OOD samples, then there may be ways to benefit from them. When we do not know which samples are OOD, we show how a number of go-to strategies such as data-augmentation, hyper-parameter optimization, and pre-training are not enough to ensure that the target generalization error does not deteriorate with the number of OOD samples in the dataset.

Standard neural networks struggle to generalize under distribution shifts in computer vision. Fortunately, combining multiple networks can consistently improve out-of-distribution generalization. In particular, weight averaging (WA) strategies were shown to perform best on the competitive DomainBed benchmark; they directly average the weights of multiple networks despite their nonlinearities. In this paper, we propose Diverse Weight Averaging (DiWA), a new WA strategy whose main motivation is to increase the functional diversity across averaged models. To this end, DiWA averages weights obtained from several independent training runs: indeed, models obtained from different runs are more diverse than those collected along a single run thanks to differences in hyperparameters and training procedures. We motivate the need for diversity by a new bias-variance-covariance-locality decomposition of the expected error, exploiting similarities between WA and standard functional ensembling. Moreover, this decomposition highlights that WA succeeds when the variance term dominates, which we show occurs when the marginal distribution changes at test time. Experimentally, DiWA consistently improves the state of the art on DomainBed without inference overhead.

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

In this work, we explore the mechanism of in-context learning (ICL) on out-of-distribution (OOD) tasks that were not encountered during training. To achieve this, we conduct synthetic experiments where the objective is to learn OOD mathematical functions through ICL using a GPT-2 model. We reveal that Transformers may struggle to learn OOD task functions through ICL. Specifically, ICL performance resembles implementing a function within the pretraining hypothesis space and optimizing it with gradient descent based on the in-context examples. Additionally, we investigate ICL's well-documented ability to learn unseen abstract labels in context. We demonstrate that such ability only manifests in the scenarios without distributional shifts and, therefore, may not serve as evidence of new-task-learning ability. Furthermore, we assess ICL's performance on OOD tasks when the model is pretrained on multiple tasks. Both empirical and theoretical analyses demonstrate the existence of the low-test-error preference of ICL, where it tends to implement the pretraining function that yields low test error in the testing context. We validate this through numerical experiments. This new theoretical result, combined with our empirical findings, elucidates the mechanism of ICL in addressing OOD tasks.

Using unlabeled data to regularize the machine learning models has demonstrated promise for improving safety and reliability in detecting out-of-distribution (OOD) data. Harnessing the power of unlabeled in-the-wild data is non-trivial due to the heterogeneity of both in-distribution (ID) and OOD data. This lack of a clean set of OOD samples poses significant challenges in learning an optimal OOD classifier. Currently, there is a lack of research on formally understanding how unlabeled data helps OOD detection. This paper bridges the gap by introducing a new learning framework SAL (Separate And Learn) that offers both strong theoretical guarantees and empirical effectiveness. The framework separates candidate outliers from the unlabeled data and then trains an OOD classifier using the candidate outliers and the labeled ID data. Theoretically, we provide rigorous error bounds from the lens of separability and learnability, formally justifying the two components in our algorithm. Our theory shows that SAL can separate the candidate outliers with small error rates, which leads to a generalization guarantee for the learned OOD classifier. Empirically, SAL achieves state-of-the-art performance on common benchmarks, reinforcing our theoretical insights. Code is publicly available at https://github.com/deeplearning-wisc/sal.

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

What is the best paradigm to recognize objects -- discriminative inference (fast but potentially prone to shortcut learning) or using a generative model (slow but potentially more robust)? We build on recent advances in generative modeling that turn text-to-image models into classifiers. This allows us to study their behavior and to compare them against discriminative models and human psychophysical data. We report four intriguing emergent properties of generative classifiers: they show a record-breaking human-like shape bias (99% for Imagen), near human-level out-of-distribution accuracy, state-of-the-art alignment with human classification errors, and they understand certain perceptual illusions. Our results indicate that while the current dominant paradigm for modeling human object recognition is discriminative inference, zero-shot generative models approximate human object recognition data surprisingly well.

Scaling inference compute enhances reasoning in large language models (LLMs), with long chains-of-thought (CoTs) enabling strategies like backtracking and error correction. Reinforcement learning (RL) has emerged as a crucial method for developing these capabilities, yet the conditions under which long CoTs emerge remain unclear, and RL training requires careful design choices. In this study, we systematically investigate the mechanics of long CoT reasoning, identifying the key factors that enable models to generate long CoT trajectories. Through extensive supervised fine-tuning (SFT) and RL experiments, we present four main findings: (1) While SFT is not strictly necessary, it simplifies training and improves efficiency; (2) Reasoning capabilities tend to emerge with increased training compute, but their development is not guaranteed, making reward shaping crucial for stabilizing CoT length growth; (3) Scaling verifiable reward signals is critical for RL. We find that leveraging noisy, web-extracted solutions with filtering mechanisms shows strong potential, particularly for out-of-distribution (OOD) tasks such as STEM reasoning; and (4) Core abilities like error correction are inherently present in base models, but incentivizing these skills effectively for complex tasks via RL demands significant compute, and measuring their emergence requires a nuanced approach. These insights provide practical guidance for optimizing training strategies to enhance long CoT reasoning in LLMs. Our code is available at: https://github.com/eddycmu/demystify-long-cot.

Mathematical reasoning in Large Language Models (LLMs) is often evaluated using benchmarks with limited numerical ranges, failing to reflect real-world problem-solving across diverse scales. Furthermore, most existing evaluation methods only compare model outputs to ground-truth answers, obscuring insights into reasoning processes. To address these limitations, we introduce GSM-Ranges, a dataset generator derived from GSM8K that systematically perturbs numerical values in math problems to assess model robustness across varying numerical scales. Additionally, we propose a novel grading methodology that distinguishes between logical and non-logical errors, offering a more precise evaluation of reasoning processes beyond computational accuracy. Our experiments with various models reveal a significant increase in logical error rates-up to 14 percentage points-as numerical complexity rises, demonstrating a general weakness in reasoning with out-of-distribution numerical values. Moreover, while models demonstrate high accuracy on standalone arithmetic tasks, their performance deteriorates substantially when computations are embedded within word problems. These findings provide a comprehensive evaluation of LLMs' mathematical reasoning capabilities and inform future research directions for improving numerical generalization in language models.

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

Diagnosing and cleaning data is a crucial step for building robust machine learning systems. However, identifying problems within large-scale datasets with real-world distributions is challenging due to the presence of complex issues such as label errors, under-representation, and outliers. In this paper, we propose a unified approach for identifying the problematic data by utilizing a largely ignored source of information: a relational structure of data in the feature-embedded space. To this end, we present scalable and effective algorithms for detecting label errors and outlier data based on the relational graph structure of data. We further introduce a visualization tool that provides contextual information of a data point in the feature-embedded space, serving as an effective tool for interactively diagnosing data. We evaluate the label error and outlier/out-of-distribution (OOD) detection performances of our approach on the large-scale image, speech, and language domain tasks, including ImageNet, ESC-50, and SST2. Our approach achieves state-of-the-art detection performance on all tasks considered and demonstrates its effectiveness in debugging large-scale real-world datasets across various domains. We release codes at https://github.com/snu-mllab/Neural-Relation-Graph.

Large language models (LLMs) often generate inaccurate or fabricated information and generally fail to indicate their confidence, which limits their broader applications. Previous work elicits confidence from LLMs by direct or self-consistency prompting, or constructing specific datasets for supervised finetuning. The prompting-based approaches have inferior performance, and the training-based approaches are limited to binary or inaccurate group-level confidence estimates. In this work, we present the advanced SaySelf, a training framework that teaches LLMs to express more accurate fine-grained confidence estimates. In addition, beyond the confidence scores, SaySelf initiates the process of directing LLMs to produce self-reflective rationales that clearly identify gaps in their parametric knowledge and explain their uncertainty. This is achieved by using an LLM to automatically summarize the uncertainties in specific knowledge via natural language. The summarization is based on the analysis of the inconsistency in multiple sampled reasoning chains, and the resulting data is utilized for supervised fine-tuning. Moreover, we utilize reinforcement learning with a meticulously crafted reward function to calibrate the confidence estimates, motivating LLMs to deliver accurate, high-confidence predictions and to penalize overconfidence in erroneous outputs. Experimental results in both in-distribution and out-of-distribution datasets demonstrate the effectiveness of SaySelf in reducing the confidence calibration error and maintaining the task performance. We show that the generated self-reflective rationales are reasonable and can further contribute to the calibration. The code is made public at https://github.com/xu1868/SaySelf.

Offline reinforcement learning learns an effective policy on offline datasets without online interaction, and it attracts persistent research attention due to its potential of practical application. However, extrapolation error generated by distribution shift will still lead to the overestimation for those actions that transit to out-of-distribution(OOD) states, which degrades the reliability and robustness of the offline policy. In this paper, we propose Contextual Conservative Q-Learning(C-CQL) to learn a robustly reliable policy through the contextual information captured via an inverse dynamics model. With the supervision of the inverse dynamics model, it tends to learn a policy that generates stable transition at perturbed states, for the fact that pertuebed states are a common kind of OOD states. In this manner, we enable the learnt policy more likely to generate transition that destines to the empirical next state distributions of the offline dataset, i.e., robustly reliable transition. Besides, we theoretically reveal that C-CQL is the generalization of the Conservative Q-Learning(CQL) and aggressive State Deviation Correction(SDC). Finally, experimental results demonstrate the proposed C-CQL achieves the state-of-the-art performance in most environments of offline Mujoco suite and a noisy Mujoco setting.

Fitting a body to a 3D clothed human point cloud is a common yet challenging task. Traditional optimization-based approaches use multi-stage pipelines that are sensitive to pose initialization, while recent learning-based methods often struggle with generalization across diverse poses and garment types. We propose Equivariant Tightness Fitting for Clothed Humans, or ETCH, a novel pipeline that estimates cloth-to-body surface mapping through locally approximate SE(3) equivariance, encoding tightness as displacement vectors from the cloth surface to the underlying body. Following this mapping, pose-invariant body features regress sparse body markers, simplifying clothed human fitting into an inner-body marker fitting task. Extensive experiments on CAPE and 4D-Dress show that ETCH significantly outperforms state-of-the-art methods -- both tightness-agnostic and tightness-aware -- in body fitting accuracy on loose clothing (16.7% ~ 69.5%) and shape accuracy (average 49.9%). Our equivariant tightness design can even reduce directional errors by (67.2% ~ 89.8%) in one-shot (or out-of-distribution) settings. Qualitative results demonstrate strong generalization of ETCH, regardless of challenging poses, unseen shapes, loose clothing, and non-rigid dynamics. We will release the code and models soon for research purposes at https://boqian-li.github.io/ETCH/.

Reinforcement learning from human feedback (RLHF) is fundamentally limited by the capacity of humans to correctly evaluate model output. To improve human evaluation ability and overcome that limitation this work trains "critic" models that help humans to more accurately evaluate model-written code. These critics are themselves LLMs trained with RLHF to write natural language feedback highlighting problems in code from real-world assistant tasks. On code containing naturally occurring LLM errors model-written critiques are preferred over human critiques in 63% of cases, and human evaluation finds that models catch more bugs than human contractors paid for code review. We further confirm that our fine-tuned LLM critics can successfully identify hundreds of errors in ChatGPT training data rated as "flawless", even though the majority of those tasks are non-code tasks and thus out-of-distribution for the critic model. Critics can have limitations of their own, including hallucinated bugs that could mislead humans into making mistakes they might have otherwise avoided, but human-machine teams of critics and contractors catch similar numbers of bugs to LLM critics while hallucinating less than LLMs alone.

In many domains, autoregressive models can attain high likelihood on the task of predicting the next observation. However, this maximum-likelihood (MLE) objective does not necessarily match a downstream use-case of autoregressively generating high-quality sequences. The MLE objective weights sequences proportionally to their frequency under the data distribution, with no guidance for the model's behaviour out of distribution (OOD): leading to compounding error during autoregressive generation. In order to address this compounding error problem, we formulate sequence generation as an imitation learning (IL) problem. This allows us to minimize a variety of divergences between the distribution of sequences generated by an autoregressive model and sequences from a dataset, including divergences with weight on OOD generated sequences. The IL framework also allows us to incorporate backtracking by introducing a backspace action into the generation process. This further mitigates the compounding error problem by allowing the model to revert a sampled token if it takes the sequence OOD. Our resulting method, SequenceMatch, can be implemented without adversarial training or major architectural changes. We identify the SequenceMatch-chi^2 divergence as a more suitable training objective for autoregressive models which are used for generation. We show that empirically, SequenceMatch training leads to improvements over MLE on text generation with language models.

Existing end-to-end autonomous driving (AD) algorithms typically follow the Imitation Learning (IL) paradigm, which faces challenges such as causal confusion and the open-loop gap. In this work, we establish a 3DGS-based closed-loop Reinforcement Learning (RL) training paradigm. By leveraging 3DGS techniques, we construct a photorealistic digital replica of the real physical world, enabling the AD policy to extensively explore the state space and learn to handle out-of-distribution scenarios through large-scale trial and error. To enhance safety, we design specialized rewards that guide the policy to effectively respond to safety-critical events and understand real-world causal relationships. For better alignment with human driving behavior, IL is incorporated into RL training as a regularization term. We introduce a closed-loop evaluation benchmark consisting of diverse, previously unseen 3DGS environments. Compared to IL-based methods, RAD achieves stronger performance in most closed-loop metrics, especially 3x lower collision rate. Abundant closed-loop results are presented at https://hgao-cv.github.io/RAD.

We extend first-order model agnostic meta-learning algorithms (including FOMAML and Reptile) to image segmentation, present a novel neural network architecture built for fast learning which we call EfficientLab, and leverage a formal definition of the test error of meta-learning algorithms to decrease error on out of distribution tasks. We show state of the art results on the FSS-1000 dataset by meta-training EfficientLab with FOMAML and using Bayesian optimization to infer the optimal test-time adaptation routine hyperparameters. We also construct a small benchmark dataset, FP-k, for the empirical study of how meta-learning systems perform in both few- and many-shot settings. On the FP-k dataset, we show that meta-learned initializations provide value for canonical few-shot image segmentation but their performance is quickly matched by conventional transfer learning with performance being equal beyond 10 labeled examples. Our code, meta-learned model, and the FP-k dataset are available at https://github.com/ml4ai/mliis .

Deep neural networks are susceptible to generating overconfident yet erroneous predictions when presented with data beyond known concepts. This challenge underscores the importance of detecting out-of-distribution (OOD) samples in the open world. In this work, we propose a novel feature-space OOD detection score based on class-specific and class-agnostic information. Specifically, the approach utilizes Whitened Linear Discriminant Analysis to project features into two subspaces - the discriminative and residual subspaces - for which the in-distribution (ID) classes are maximally separated and closely clustered, respectively. The OOD score is then determined by combining the deviation from the input data to the ID pattern in both subspaces. The efficacy of our method, named WDiscOOD, is verified on the large-scale ImageNet-1k benchmark, with six OOD datasets that cover a variety of distribution shifts. WDiscOOD demonstrates superior performance on deep classifiers with diverse backbone architectures, including CNN and vision transformer. Furthermore, we also show that WDiscOOD more effectively detects novel concepts in representation spaces trained with contrastive objectives, including supervised contrastive loss and multi-modality contrastive loss.

Out-of-distribution (OOD) detection is the problem of identifying inputs which are unrelated to the in-distribution task. The OOD detection performance when the in-distribution (ID) is ImageNet-1K is commonly being tested on a small range of test OOD datasets. We find that most of the currently used test OOD datasets, including datasets from the open set recognition (OSR) literature, have severe issues: In some cases more than 50% of the dataset contains objects belonging to one of the ID classes. These erroneous samples heavily distort the evaluation of OOD detectors. As a solution, we introduce with NINCO a novel test OOD dataset, each sample checked to be ID free, which with its fine-grained range of OOD classes allows for a detailed analysis of an OOD detector's strengths and failure modes, particularly when paired with a number of synthetic "OOD unit-tests". We provide detailed evaluations across a large set of architectures and OOD detection methods on NINCO and the unit-tests, revealing new insights about model weaknesses and the effects of pretraining on OOD detection performance. We provide code and data at https://github.com/j-cb/NINCO.

We consider the two related problems of detecting if an example is misclassified or out-of-distribution. We present a simple baseline that utilizes probabilities from softmax distributions. Correctly classified examples tend to have greater maximum softmax probabilities than erroneously classified and out-of-distribution examples, allowing for their detection. We assess performance by defining several tasks in computer vision, natural language processing, and automatic speech recognition, showing the effectiveness of this baseline across all. We then show the baseline can sometimes be surpassed, demonstrating the room for future research on these underexplored detection tasks.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

Training large language models (LLMs) with high-quality Chain-of-Thought (CoT) annotations has become a widely adopted strategy due to its significant enhancement of reasoning capabilities. To fully comprehend this approach, two questions naturally arise: (Q1) What advantages does training with CoT offer compared to training without CoT? (Q2) If there are advantages, what are the underlying mechanisms of explicit CoT training? Analyzing the advantages and mechanisms of CoT training is challenging due to the many factors involved. To address this, we conduct a detailed analysis using clear and controllable data distributions and, for the first time, reveal that CoT training offers the following advantages: (1) Training with CoT markedly improves reasoning generalization, extending it from in-distribution (ID) to both ID and out-of-distribution (OOD) scenarios, while also speeding up convergence; (2) Even when training with CoT includes a certain range of erroneous reasoning steps, it still enables the model to learn reasoning patterns, leading to systematic generalization. We further explore the underlying mechanisms from a circuit perspective: (1) The data distribution (e.g., ratio lambda and pattern) plays a crucial role in influencing the model's systematic generalization; (2) CoT training (with two-hop facts) internalizes reasoning into a two-stage generalizing circuit, where the number of stages corresponds to the explicit reasoning steps during training. Our findings elucidate the mechanisms underlying explicit CoT training and offer critical insights into tuning strategies for LLMs to achieve robust generalization.

Training practical agents usually involve offline and online reinforcement learning (RL) to balance the policy's performance and interaction costs. In particular, online fine-tuning has become a commonly used method to correct the erroneous estimates of out-of-distribution data learned in the offline training phase. However, even limited online interactions can be inaccessible or catastrophic for high-stake scenarios like healthcare and autonomous driving. In this work, we introduce an interaction-free training scheme dubbed Offline-with-Action-Preferences (OAP). The main insight is that, compared to online fine-tuning, querying the preferences between pre-collected and learned actions can be equally or even more helpful to the erroneous estimate problem. By adaptively encouraging or suppressing policy constraint according to action preferences, OAP could distinguish overestimation from beneficial policy improvement and thus attains a more accurate evaluation of unseen data. Theoretically, we prove a lower bound of the behavior policy's performance improvement brought by OAP. Moreover, comprehensive experiments on the D4RL benchmark and state-of-the-art algorithms demonstrate that OAP yields higher (29% on average) scores, especially on challenging AntMaze tasks (98% higher).

Out-of-distribution (OOD) detection aims to identify test examples that do not belong to the training distribution and are thus unlikely to be predicted reliably. Despite a plethora of existing works, most of them focused only on the scenario where OOD examples come from semantic shift (e.g., unseen categories), ignoring other possible causes (e.g., covariate shift). In this paper, we present a novel, unifying framework to study OOD detection in a broader scope. Instead of detecting OOD examples from a particular cause, we propose to detect examples that a deployed machine learning model (e.g., an image classifier) is unable to predict correctly. That is, whether a test example should be detected and rejected or not is ``model-specific''. We show that this framework unifies the detection of OOD examples caused by semantic shift and covariate shift, and closely addresses the concern of applying a machine learning model to uncontrolled environments. We provide an extensive analysis that involves a variety of models (e.g., different architectures and training strategies), sources of OOD examples, and OOD detection approaches, and reveal several insights into improving and understanding OOD detection in uncontrolled environments.

Out-of-distribution (OOD) detection is critical to ensure the safe deployment of deep learning models in critical applications. Deep learning models can often misidentify OOD samples as in-distribution (ID) samples. This vulnerability worsens in the presence of spurious correlation in the training set. Likewise, in fine-grained classification settings, detection of fine-grained OOD samples becomes inherently challenging due to their high similarity to ID samples. However, current research on OOD detection has largely ignored these challenging scenarios, focusing instead on relatively easier (conventional) cases. In this work, we present a unified Approach to Spurious, fine-grained, and Conventional OOD Detection (ASCOOD). First, we propose synthesizing virtual outliers from ID data by approximating the destruction of invariant features. To this end, we identify invariant features with the pixel attribution method using the model being learned. This approach eliminates the burden of curating external OOD datasets. Then, we simultaneously incentivize ID classification and predictive uncertainty towards virtual outliers leveraging standardized feature representation. Our approach effectively mitigates the impact of spurious correlations and encourages capturing fine-grained attributes. Extensive experiments across seven datasets demonstrate the merit of ASCOOD in spurious, fine-grained, and conventional settings. The code is available at: https://github.com/sudarshanregmi/ASCOOD/

The out-of-distribution (OOD) problem generally arises when neural networks encounter data that significantly deviates from the training data distribution, i.e., in-distribution (InD). In this paper, we study the OOD problem from a neuron activation view. We first formulate neuron activation states by considering both the neuron output and its influence on model decisions. Then, to characterize the relationship between neurons and OOD issues, we introduce the neuron activation coverage (NAC) -- a simple measure for neuron behaviors under InD data. Leveraging our NAC, we show that 1) InD and OOD inputs can be largely separated based on the neuron behavior, which significantly eases the OOD detection problem and beats the 21 previous methods over three benchmarks (CIFAR-10, CIFAR-100, and ImageNet-1K). 2) a positive correlation between NAC and model generalization ability consistently holds across architectures and datasets, which enables a NAC-based criterion for evaluating model robustness. Compared to prevalent InD validation criteria, we show that NAC not only can select more robust models, but also has a stronger correlation with OOD test performance.

When deploying machine learning models in high-stakes real-world environments such as health care, it is crucial to accurately assess the uncertainty concerning a model's prediction on abnormal inputs. However, there is a scarcity of literature analyzing this problem on medical data, especially on mixed-type tabular data such as Electronic Health Records. We close this gap by presenting a series of tests including a large variety of contemporary uncertainty estimation techniques, in order to determine whether they are able to identify out-of-distribution (OOD) patients. In contrast to previous work, we design tests on realistic and clinically relevant OOD groups, and run experiments on real-world medical data. We find that almost all techniques fail to achieve convincing results, partly disagreeing with earlier findings.

Out-of-distribution (OOD) detection aims to detect testing samples far away from the in-distribution (ID) training data, which is crucial for the safe deployment of machine learning models in the real world. Distance-based OOD detection methods have emerged with enhanced deep representation learning. They identify unseen OOD samples by measuring their distances from ID class centroids or prototypes. However, existing approaches learn the representation relying on oversimplified data assumptions, e.g, modeling ID data of each class with one centroid class prototype or using loss functions not designed for OOD detection, which overlook the natural diversities within the data. Naively enforcing data samples of each class to be compact around only one prototype leads to inadequate modeling of realistic data and limited performance. To tackle these issues, we propose PrototypicAl Learning with a Mixture of prototypes (PALM) which models each class with multiple prototypes to capture the sample diversities, and learns more faithful and compact samples embeddings to enhance OOD detection. Our method automatically identifies and dynamically updates prototypes, assigning each sample to a subset of prototypes via reciprocal neighbor soft assignment weights. PALM optimizes a maximum likelihood estimation (MLE) loss to encourage the sample embeddings to be compact around the associated prototypes, as well as a contrastive loss on all prototypes to enhance intra-class compactness and inter-class discrimination at the prototype level. Moreover, the automatic estimation of prototypes enables our approach to be extended to the challenging OOD detection task with unlabelled ID data. Extensive experiments demonstrate the superiority of PALM, achieving state-of-the-art average AUROC performance of 93.82 on the challenging CIFAR-100 benchmark. Code is available at https://github.com/jeff024/PALM.

Identifying Out-of-distribution (OOD) data is becoming increasingly critical as the real-world applications of deep learning methods expand. Post-hoc methods modify softmax scores fine-tuned on outlier data or leverage intermediate feature layers to identify distinctive patterns between In-Distribution (ID) and OOD samples. Other methods focus on employing diverse OOD samples to learn discrepancies between ID and OOD. These techniques, however, are typically dependent on the quality of the outlier samples assumed. Density-based methods explicitly model class-conditioned distributions but this requires long training time or retraining the classifier. To tackle these issues, we introduce FlowCon, a new density-based OOD detection technique. Our main innovation lies in efficiently combining the properties of normalizing flow with supervised contrastive learning, ensuring robust representation learning with tractable density estimation. Empirical evaluation shows the enhanced performance of our method across common vision datasets such as CIFAR-10 and CIFAR-100 pretrained on ResNet18 and WideResNet classifiers. We also perform quantitative analysis using likelihood plots and qualitative visualization using UMAP embeddings and demonstrate the robustness of the proposed method under various OOD contexts. Code will be open-sourced post decision.

Out-of-distribution (OOD) detection is an indispensable aspect of secure AI when deploying machine learning models in real-world applications. Previous paradigms either explore better scoring functions or utilize the knowledge of outliers to equip the models with the ability of OOD detection. However, few of them pay attention to the intrinsic OOD detection capability of the given model. In this work, we generally discover the existence of an intermediate stage of a model trained on in-distribution (ID) data having higher OOD detection performance than that of its final stage across different settings, and further identify one critical data-level attribution to be learning with the atypical samples. Based on such insights, we propose a novel method, Unleashing Mask, which aims to restore the OOD discriminative capabilities of the well-trained model with ID data. Our method utilizes a mask to figure out the memorized atypical samples, and then finetune the model or prune it with the introduced mask to forget them. Extensive experiments and analysis demonstrate the effectiveness of our method. The code is available at: https://github.com/tmlr-group/Unleashing-Mask.

Out-of-distribution (OOD) detection is crucial to modern deep learning applications by identifying and alerting about the OOD samples that should not be tested or used for making predictions. Current OOD detection methods have made significant progress when in-distribution (ID) and OOD samples are drawn from static distributions. However, this can be unrealistic when applied to real-world systems which often undergo continuous variations and shifts in ID and OOD distributions over time. Therefore, for an effective application in real-world systems, the development of OOD detection methods that can adapt to these dynamic and evolving distributions is essential. In this paper, we propose a novel and more realistic setting called continuously adaptive out-of-distribution (CAOOD) detection which targets on developing an OOD detection model that enables dynamic and quick adaptation to a new arriving distribution, with insufficient ID samples during deployment time. To address CAOOD, we develop meta OOD learning (MOL) by designing a learning-to-adapt diagram such that a good initialized OOD detection model is learned during the training process. In the testing process, MOL ensures OOD detection performance over shifting distributions by quickly adapting to new distributions with a few adaptations. Extensive experiments on several OOD benchmarks endorse the effectiveness of our method in preserving both ID classification accuracy and OOD detection performance on continuously shifting distributions.

Out-of-distribution (OOD) problems in few-shot classification (FSC) occur when novel classes sampled from testing distributions differ from base classes drawn from training distributions, which considerably degrades the performance of deep learning models deployed in real-world applications. Recent studies suggest that the OOD problems in FSC mainly including: (a) cross-domain few-shot classification (CD-FSC) and (b) spurious-correlation few-shot classification (SC-FSC). Specifically, CD-FSC occurs when a classifier learns transferring knowledge from base classes drawn from seen training distributions but recognizes novel classes sampled from unseen testing distributions. In contrast, SC-FSC arises when a classifier relies on non-causal features (or contexts) that happen to be correlated with the labels (or concepts) in base classes but such relationships no longer hold during the model deployment. Despite CD-FSC has been extensively studied, SC-FSC remains understudied due to lack of the corresponding evaluation benchmarks. To this end, we present Meta Concept Context (MetaCoCo), a benchmark with spurious-correlation shifts collected from real-world scenarios. Moreover, to quantify the extent of spurious-correlation shifts of the presented MetaCoCo, we further propose a metric by using CLIP as a pre-trained vision-language model. Extensive experiments on the proposed benchmark are performed to evaluate the state-of-the-art methods in FSC, cross-domain shifts, and self-supervised learning. The experimental results show that the performance of the existing methods degrades significantly in the presence of spurious-correlation shifts. We open-source all codes of our benchmark and hope that the proposed MetaCoCo can facilitate future research on spurious-correlation shifts problems in FSC. The code is available at: https://github.com/remiMZ/MetaCoCo-ICLR24.

Detecting out-of-distribution (OOD) samples is crucial for ensuring the safety of machine learning systems and has shaped the field of OOD detection. Meanwhile, several other problems are closely related to OOD detection, including anomaly detection (AD), novelty detection (ND), open set recognition (OSR), and outlier detection (OD). To unify these problems, a generalized OOD detection framework was proposed, taxonomically categorizing these five problems. However, Vision Language Models (VLMs) such as CLIP have significantly changed the paradigm and blurred the boundaries between these fields, again confusing researchers. In this survey, we first present a generalized OOD detection v2, encapsulating the evolution of AD, ND, OSR, OOD detection, and OD in the VLM era. Our framework reveals that, with some field inactivity and integration, the demanding challenges have become OOD detection and AD. In addition, we also highlight the significant shift in the definition, problem settings, and benchmarks; we thus feature a comprehensive review of the methodology for OOD detection, including the discussion over other related tasks to clarify their relationship to OOD detection. Finally, we explore the advancements in the emerging Large Vision Language Model (LVLM) era, such as GPT-4V. We conclude this survey with open challenges and future directions.

A crucial requirement for reliable deployment of deep learning models for safety-critical applications is the ability to identify out-of-distribution (OOD) data points, samples which differ from the training data and on which a model might underperform. Previous work has attempted to tackle this problem using uncertainty estimation techniques. However, there is empirical evidence that a large family of these techniques do not detect OOD reliably in classification tasks. This paper gives a theoretical explanation for said experimental findings and illustrates it on synthetic data. We prove that such techniques are not able to reliably identify OOD samples in a classification setting, since their level of confidence is generalized to unseen areas of the feature space. This result stems from the interplay between the representation of ReLU networks as piece-wise affine transformations, the saturating nature of activation functions like softmax, and the most widely-used uncertainty metrics.

Many real-world scenarios in which DNN-based recognition systems are deployed have inherently fine-grained attributes (e.g., bird-species recognition, medical image classification). In addition to achieving reliable accuracy, a critical subtask for these models is to detect Out-of-distribution (OOD) inputs. Given the nature of the deployment environment, one may expect such OOD inputs to also be fine-grained w.r.t. the known classes (e.g., a novel bird species), which are thus extremely difficult to identify. Unfortunately, OOD detection in fine-grained scenarios remains largely underexplored. In this work, we aim to fill this gap by first carefully constructing four large-scale fine-grained test environments, in which existing methods are shown to have difficulties. Particularly, we find that even explicitly incorporating a diverse set of auxiliary outlier data during training does not provide sufficient coverage over the broad region where fine-grained OOD samples locate. We then propose Mixture Outlier Exposure (MixOE), which mixes ID data and training outliers to expand the coverage of different OOD granularities, and trains the model such that the prediction confidence linearly decays as the input transitions from ID to OOD. Extensive experiments and analyses demonstrate the effectiveness of MixOE for building up OOD detector in fine-grained environments. The code is available at https://github.com/zjysteven/MixOE.

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

Out-of-distribution (OOD) detection is critical for safety-sensitive machine learning applications and has been extensively studied, yielding a plethora of methods developed in the literature. However, most studies for OOD detection did not use pre-trained models and trained a backbone from scratch. In recent years, transferring knowledge from large pre-trained models to downstream tasks by lightweight tuning has become mainstream for training in-distribution (ID) classifiers. To bridge the gap between the practice of OOD detection and current classifiers, the unique and crucial problem is that the samples whose information networks know often come as OOD input. We consider that such data may significantly affect the performance of large pre-trained networks because the discriminability of these OOD data depends on the pre-training algorithm. Here, we define such OOD data as PT-OOD (Pre-Trained OOD) data. In this paper, we aim to reveal the effect of PT-OOD on the OOD detection performance of pre-trained networks from the perspective of pre-training algorithms. To achieve this, we explore the PT-OOD detection performance of supervised and self-supervised pre-training algorithms with linear-probing tuning, the most common efficient tuning method. Through our experiments and analysis, we find that the low linear separability of PT-OOD in the feature space heavily degrades the PT-OOD detection performance, and self-supervised models are more vulnerable to PT-OOD than supervised pre-trained models, even with state-of-the-art detection methods. To solve this vulnerability, we further propose a unique solution to large-scale pre-trained models: Leveraging powerful instance-by-instance discriminative representations of pre-trained models and detecting OOD in the feature space independent of the ID decision boundaries. The code will be available via https://github.com/AtsuMiyai/PT-OOD.

Detecting out-of-distribution (OOD) data is a critical challenge in machine learning due to model overconfidence, often without awareness of their epistemological limits. We hypothesize that ``neural collapse'', a phenomenon affecting in-distribution data for models trained beyond loss convergence, also influences OOD data. To benefit from this interplay, we introduce NECO, a novel post-hoc method for OOD detection, which leverages the geometric properties of ``neural collapse'' and of principal component spaces to identify OOD data. Our extensive experiments demonstrate that NECO achieves state-of-the-art results on both small and large-scale OOD detection tasks while exhibiting strong generalization capabilities across different network architectures. Furthermore, we provide a theoretical explanation for the effectiveness of our method in OOD detection. Code is available at https://gitlab.com/drti/neco

The ability to detect unfamiliar or unexpected images is essential for safe deployment of computer vision systems. In the context of classification, the task of detecting images outside of a model's training domain is known as out-of-distribution (OOD) detection. While there has been a growing research interest in developing post-hoc OOD detection methods, there has been comparably little discussion around how these methods perform when the underlying classifier is not trained on a clean, carefully curated dataset. In this work, we take a closer look at 20 state-of-the-art OOD detection methods in the (more realistic) scenario where the labels used to train the underlying classifier are unreliable (e.g. crowd-sourced or web-scraped labels). Extensive experiments across different datasets, noise types & levels, architectures and checkpointing strategies provide insights into the effect of class label noise on OOD detection, and show that poor separation between incorrectly classified ID samples vs. OOD samples is an overlooked yet important limitation of existing methods. Code: https://github.com/glhr/ood-labelnoise

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

Out-of-distribution (OOD) detection empowers the model trained on the closed image set to identify unknown data in the open world. Though many prior techniques have yielded considerable improvements in this research direction, two crucial obstacles still remain. Firstly, a unified perspective has yet to be presented to view the developed arts with individual designs, which is vital for providing insights into future work. Secondly, we expect sufficient natural OOD supervision to promote the generation of compact boundaries between the in-distribution (ID) and OOD data without collecting explicit OOD samples. To tackle these issues, we propose a general probabilistic framework to interpret many existing methods and an OOD-data-free model, namely Self-supervised Sampling for OOD Detection (SSOD). SSOD efficiently exploits natural OOD signals from the ID data based on the local property of convolution. With these supervisions, it jointly optimizes the OOD detection and conventional ID classification in an end-to-end manner. Extensive experiments reveal that SSOD establishes competitive state-of-the-art performance on many large-scale benchmarks, outperforming the best previous method by a large margin, \eg, reporting -6.28\% FPR95 and +0.77\% AUROC on ImageNet, -19.01\% FPR95 and +3.04\% AUROC on CIFAR-10, and top-ranked performance on hard OOD datasets, \ie, ImageNet-O and OpenImage-O.

Modern neural networks are known to give overconfident prediction for out-of-distribution inputs when deployed in the open world. It is common practice to leverage a surrogate outlier dataset to regularize the model during training, and recent studies emphasize the role of uncertainty in designing the sampling strategy for outlier dataset. However, the OOD samples selected solely based on predictive uncertainty can be biased towards certain types, which may fail to capture the full outlier distribution. In this work, we empirically show that diversity is critical in sampling outliers for OOD detection performance. Motivated by the observation, we propose a straightforward and novel sampling strategy named DOS (Diverse Outlier Sampling) to select diverse and informative outliers. Specifically, we cluster the normalized features at each iteration, and the most informative outlier from each cluster is selected for model training with absent category loss. With DOS, the sampled outliers efficiently shape a globally compact decision boundary between ID and OOD data. Extensive experiments demonstrate the superiority of DOS, reducing the average FPR95 by up to 25.79% on CIFAR-100 with TI-300K.

Out-of-Distribution (OOD) detection is critical for the reliable operation of open-world intelligent systems. Despite the emergence of an increasing number of OOD detection methods, the evaluation inconsistencies present challenges for tracking the progress in this field. OpenOOD v1 initiated the unification of the OOD detection evaluation but faced limitations in scalability and usability. In response, this paper presents OpenOOD v1.5, a significant improvement from its predecessor that ensures accurate, standardized, and user-friendly evaluation of OOD detection methodologies. Notably, OpenOOD v1.5 extends its evaluation capabilities to large-scale datasets such as ImageNet, investigates full-spectrum OOD detection which is important yet underexplored, and introduces new features including an online leaderboard and an easy-to-use evaluator. This work also contributes in-depth analysis and insights derived from comprehensive experimental results, thereby enriching the knowledge pool of OOD detection methodologies. With these enhancements, OpenOOD v1.5 aims to drive advancements and offer a more robust and comprehensive evaluation benchmark for OOD detection research.

Out-of-distribution (OOD) detection plays a crucial role in ensuring the safe deployment of deep neural network (DNN) classifiers. While a myriad of methods have focused on improving the performance of OOD detectors, a critical gap remains in interpreting their decisions. We help bridge this gap by providing explanations for OOD detectors based on learned high-level concepts. We first propose two new metrics for assessing the effectiveness of a particular set of concepts for explaining OOD detectors: 1) detection completeness, which quantifies the sufficiency of concepts for explaining an OOD-detector's decisions, and 2) concept separability, which captures the distributional separation between in-distribution and OOD data in the concept space. Based on these metrics, we propose an unsupervised framework for learning a set of concepts that satisfy the desired properties of high detection completeness and concept separability, and demonstrate its effectiveness in providing concept-based explanations for diverse off-the-shelf OOD detectors. We also show how to identify prominent concepts contributing to the detection results, and provide further reasoning about their decisions.

Out-of-distribution (OOD) detection refers to training the model on an in-distribution (ID) dataset to classify whether the input images come from unknown classes. Considerable effort has been invested in designing various OOD detection methods based on either convolutional neural networks or transformers. However, zero-shot OOD detection methods driven by CLIP, which only require class names for ID, have received less attention. This paper presents a novel method, namely CLIP saying no (CLIPN), which empowers the logic of saying no within CLIP. Our key motivation is to equip CLIP with the capability of distinguishing OOD and ID samples using positive-semantic prompts and negation-semantic prompts. Specifically, we design a novel learnable no prompt and a no text encoder to capture negation semantics within images. Subsequently, we introduce two loss functions: the image-text binary-opposite loss and the text semantic-opposite loss, which we use to teach CLIPN to associate images with no prompts, thereby enabling it to identify unknown samples. Furthermore, we propose two threshold-free inference algorithms to perform OOD detection by utilizing negation semantics from no prompts and the text encoder. Experimental results on 9 benchmark datasets (3 ID datasets and 6 OOD datasets) for the OOD detection task demonstrate that CLIPN, based on ViT-B-16, outperforms 7 well-used algorithms by at least 2.34% and 11.64% in terms of AUROC and FPR95 for zero-shot OOD detection on ImageNet-1K. Our CLIPN can serve as a solid foundation for effectively leveraging CLIP in downstream OOD tasks. The code is available on https://github.com/xmed-lab/CLIPN.

Out-of-distribution (OOD) detection is critical to building reliable machine learning systems in the open world. Researchers have proposed various strategies to reduce model overconfidence on OOD data. Among them, ReAct is a typical and effective technique to deal with model overconfidence, which truncates high activations to increase the gap between in-distribution and OOD. Despite its promising results, is this technique the best choice for widening the gap? To answer this question, we leverage the variational method to find the optimal operation and verify the necessity of suppressing abnormally low and high activations and amplifying intermediate activations in OOD detection, rather than focusing only on high activations like ReAct. This motivates us to propose a novel technique called ``Variational Rectified Activation (VRA)'', which simulates these suppression and amplification operations using piecewise functions. Experimental results on multiple benchmark datasets demonstrate that our method outperforms existing post-hoc strategies. Meanwhile, VRA is compatible with different scoring functions and network architectures. \textcolor[rgb]{0.93,0.0,0.47}{Our code can be found in Supplementary Material}.

As deep neural networks become adopted in high-stakes domains, it is crucial to be able to identify when inference inputs are Out-of-Distribution (OOD) so that users can be alerted of likely drops in performance and calibration despite high confidence. Among many others, existing methods use the following two scores to do so without training on any apriori OOD examples: a learned temperature and an energy score. In this paper we introduce Ablated Learned Temperature Energy (or "AbeT" for short), a method which combines these prior methods in novel ways with effective modifications. Due to these contributions, AbeT lowers the False Positive Rate at 95% True Positive Rate (FPR@95) by 35.39% in classification (averaged across all ID and OOD datasets measured) compared to state of the art without training networks in multiple stages or requiring hyperparameters or test-time backward passes. We additionally provide empirical insights as to how our model learns to distinguish between In-Distribution (ID) and OOD samples while only being explicitly trained on ID samples via exposure to misclassified ID examples at training time. Lastly, we show the efficacy of our method in identifying predicted bounding boxes and pixels corresponding to OOD objects in object detection and semantic segmentation, respectively - with an AUROC increase of 5.15% in object detection and both a decrease in FPR@95 of 41.48% and an increase in AUPRC of 34.20% on average in semantic segmentation compared to previous state of the art.

Detecting out-of-distribution (OOD) inputs is a central challenge for safely deploying machine learning models in the real world. Existing solutions are mainly driven by small datasets, with low resolution and very few class labels (e.g., CIFAR). As a result, OOD detection for large-scale image classification tasks remains largely unexplored. In this paper, we bridge this critical gap by proposing a group-based OOD detection framework, along with a novel OOD scoring function termed MOS. Our key idea is to decompose the large semantic space into smaller groups with similar concepts, which allows simplifying the decision boundaries between in- vs. out-of-distribution data for effective OOD detection. Our method scales substantially better for high-dimensional class space than previous approaches. We evaluate models trained on ImageNet against four carefully curated OOD datasets, spanning diverse semantics. MOS establishes state-of-the-art performance, reducing the average FPR95 by 14.33% while achieving 6x speedup in inference compared to the previous best method.

Detecting out-of-distribution (OOD) samples is important for deploying machine learning models in safety-critical applications such as autonomous driving and robot-assisted surgery. Existing research has mainly focused on unimodal scenarios on image data. However, real-world applications are inherently multimodal, which makes it essential to leverage information from multiple modalities to enhance the efficacy of OOD detection. To establish a foundation for more realistic Multimodal OOD Detection, we introduce the first-of-its-kind benchmark, MultiOOD, characterized by diverse dataset sizes and varying modality combinations. We first evaluate existing unimodal OOD detection algorithms on MultiOOD, observing that the mere inclusion of additional modalities yields substantial improvements. This underscores the importance of utilizing multiple modalities for OOD detection. Based on the observation of Modality Prediction Discrepancy between in-distribution (ID) and OOD data, and its strong correlation with OOD performance, we propose the Agree-to-Disagree (A2D) algorithm to encourage such discrepancy during training. Moreover, we introduce a novel outlier synthesis method, NP-Mix, which explores broader feature spaces by leveraging the information from nearest neighbor classes and complements A2D to strengthen OOD detection performance. Extensive experiments on MultiOOD demonstrate that training with A2D and NP-Mix improves existing OOD detection algorithms by a large margin. Our source code and MultiOOD benchmark are available at https://github.com/donghao51/MultiOOD.

The task of out-of-distribution (OOD) detection is notoriously ill-defined. Earlier works focused on new-class detection, aiming to identify label-altering data distribution shifts, also known as "semantic shift." However, recent works argue for a focus on failure detection, expanding the OOD evaluation framework to account for label-preserving data distribution shifts, also known as "covariate shift." Intriguingly, under this new framework, complex OOD detectors that were previously considered state-of-the-art now perform similarly to, or even worse than the simple maximum softmax probability baseline. This raises the question: what are the latest OOD detectors actually detecting? Deciphering the behavior of OOD detection algorithms requires evaluation datasets that decouples semantic shift and covariate shift. To aid our investigations, we present ImageNet-OOD, a clean semantic shift dataset that minimizes the interference of covariate shift. Through comprehensive experiments, we show that OOD detectors are more sensitive to covariate shift than to semantic shift, and the benefits of recent OOD detection algorithms on semantic shift detection is minimal. Our dataset and analyses provide important insights for guiding the design of future OOD detectors.

Determining whether inputs are out-of-distribution (OOD) is an essential building block for safely deploying machine learning models in the open world. However, previous methods relying on the softmax confidence score suffer from overconfident posterior distributions for OOD data. We propose a unified framework for OOD detection that uses an energy score. We show that energy scores better distinguish in- and out-of-distribution samples than the traditional approach using the softmax scores. Unlike softmax confidence scores, energy scores are theoretically aligned with the probability density of the inputs and are less susceptible to the overconfidence issue. Within this framework, energy can be flexibly used as a scoring function for any pre-trained neural classifier as well as a trainable cost function to shape the energy surface explicitly for OOD detection. On a CIFAR-10 pre-trained WideResNet, using the energy score reduces the average FPR (at TPR 95%) by 18.03% compared to the softmax confidence score. With energy-based training, our method outperforms the state-of-the-art on common benchmarks.

The core of out-of-distribution (OOD) detection is to learn the in-distribution (ID) representation, which is distinguishable from OOD samples. Previous work applied recognition-based methods to learn the ID features, which tend to learn shortcuts instead of comprehensive representations. In this work, we find surprisingly that simply using reconstruction-based methods could boost the performance of OOD detection significantly. We deeply explore the main contributors of OOD detection and find that reconstruction-based pretext tasks have the potential to provide a generally applicable and efficacious prior, which benefits the model in learning intrinsic data distributions of the ID dataset. Specifically, we take Masked Image Modeling as a pretext task for our OOD detection framework (MOOD). Without bells and whistles, MOOD outperforms previous SOTA of one-class OOD detection by 5.7%, multi-class OOD detection by 3.0%, and near-distribution OOD detection by 2.1%. It even defeats the 10-shot-per-class outlier exposure OOD detection, although we do not include any OOD samples for our detection

We present a new methodology for detecting out-of-distribution (OOD) images by utilizing norms of the score estimates at multiple noise scales. A score is defined to be the gradient of the log density with respect to the input data. Our methodology is completely unsupervised and follows a straight forward training scheme. First, we train a deep network to estimate scores for levels of noise. Once trained, we calculate the noisy score estimates for N in-distribution samples and take the L2-norms across the input dimensions (resulting in an NxL matrix). Then we train an auxiliary model (such as a Gaussian Mixture Model) to learn the in-distribution spatial regions in this L-dimensional space. This auxiliary model can now be used to identify points that reside outside the learned space. Despite its simplicity, our experiments show that this methodology significantly outperforms the state-of-the-art in detecting out-of-distribution images. For example, our method can effectively separate CIFAR-10 (inlier) and SVHN (OOD) images, a setting which has been previously shown to be difficult for deep likelihood models.

Reliable out-of-distribution (OOD) detection is fundamental to implementing safer modern machine learning (ML) systems. In this paper, we introduce Igeood, an effective method for detecting OOD samples. Igeood applies to any pre-trained neural network, works under various degrees of access to the ML model, does not require OOD samples or assumptions on the OOD data but can also benefit (if available) from OOD samples. By building on the geodesic (Fisher-Rao) distance between the underlying data distributions, our discriminator can combine confidence scores from the logits outputs and the learned features of a deep neural network. Empirically, we show that Igeood outperforms competing state-of-the-art methods on a variety of network architectures and datasets.

Effective out-of-distribution (OOD) detection is crucial for reliable machine learning models, yet most current methods are limited in practical use due to requirements like access to training data or intervention in training. We present a novel method for detecting OOD data in Transformers based on transformation smoothness between intermediate layers of a network (BLOOD), which is applicable to pre-trained models without access to training data. BLOOD utilizes the tendency of between-layer representation transformations of in-distribution (ID) data to be smoother than the corresponding transformations of OOD data, a property that we also demonstrate empirically. We evaluate BLOOD on several text classification tasks with Transformer networks and demonstrate that it outperforms methods with comparable resource requirements. Our analysis also suggests that when learning simpler tasks, OOD data transformations maintain their original sharpness, whereas sharpness increases with more complex tasks.

Detecting out-of-distribution (OOD) samples in medical imaging plays an important role for downstream medical diagnosis. However, existing OOD detectors are demonstrated on natural images composed of inter-classes and have difficulty generalizing to medical images. The key issue is the granularity of OOD data in the medical domain, where intra-class OOD samples are predominant. We focus on the generalizability of OOD detection for medical images and propose a self-supervised Cascade Variational autoencoder-based Anomaly Detector (CVAD). We use a variational autoencoders' cascade architecture, which combines latent representation at multiple scales, before being fed to a discriminator to distinguish the OOD data from the in-distribution (ID) data. Finally, both the reconstruction error and the OOD probability predicted by the binary discriminator are used to determine the anomalies. We compare the performance with the state-of-the-art deep learning models to demonstrate our model's efficacy on various open-access medical imaging datasets for both intra- and inter-class OOD. Further extensive results on datasets including common natural datasets show our model's effectiveness and generalizability. The code is available at https://github.com/XiaoyuanGuo/CVAD.

Real-world classifiers can benefit from the option of abstaining from predicting on samples where they have low confidence. Such abstention is particularly useful on samples which are close to the learned decision boundary, or which are outliers with respect to the training sample. These settings have been the subject of extensive but disjoint study in the selective classification (SC) and out-of-distribution (OOD) detection literature. Recent work on selective classification with OOD detection (SCOD) has argued for the unified study of these problems; however, the formal underpinnings of this problem are still nascent, and existing techniques are heuristic in nature. In this paper, we propose new plugin estimators for SCOD that are theoretically grounded, effective, and generalise existing approaches from the SC and OOD detection literature. In the course of our analysis, we formally explicate how na\"{i}ve use of existing SC and OOD detection baselines may be inadequate for SCOD. We empirically demonstrate that our approaches yields competitive SC and OOD detection performance compared to baselines from both literatures.

Detecting out-of-distribution (OOD) data is crucial in machine learning applications to mitigate the risk of model overconfidence, thereby enhancing the reliability and safety of deployed systems. The majority of existing OOD detection methods predominantly address uni-modal inputs, such as images or texts. In the context of multi-modal documents, there is a notable lack of extensive research on the performance of these methods, which have primarily been developed with a focus on computer vision tasks. We propose a novel methodology termed as attention head masking (AHM) for multi-modal OOD tasks in document classification systems. Our empirical results demonstrate that the proposed AHM method outperforms all state-of-the-art approaches and significantly decreases the false positive rate (FPR) compared to existing solutions up to 7.5\%. This methodology generalizes well to multi-modal data, such as documents, where visual and textual information are modeled under the same Transformer architecture. To address the scarcity of high-quality publicly available document datasets and encourage further research on OOD detection for documents, we introduce FinanceDocs, a new document AI dataset. Our code and dataset are publicly available.

Supervised learning datasets may contain multiple cues that explain the training set equally well, i.e., learning any of them would lead to the correct predictions on the training data. However, many of them can be spurious, i.e., lose their predictive power under a distribution shift and consequently fail to generalize to out-of-distribution (OOD) data. Recently developed "diversification" methods (Lee et al., 2023; Pagliardini et al., 2023) approach this problem by finding multiple diverse hypotheses that rely on different features. This paper aims to study this class of methods and identify the key components contributing to their OOD generalization abilities. We show that (1) diversification methods are highly sensitive to the distribution of the unlabeled data used for diversification and can underperform significantly when away from a method-specific sweet spot. (2) Diversification alone is insufficient for OOD generalization. The choice of the used learning algorithm, e.g., the model's architecture and pretraining, is crucial. In standard experiments (classification on Waterbirds and Office-Home datasets), using the second-best choice leads to an up to 20\% absolute drop in accuracy. (3) The optimal choice of learning algorithm depends on the unlabeled data and vice versa i.e. they are co-dependent. (4) Finally, we show that, in practice, the above pitfalls cannot be alleviated by increasing the number of diverse hypotheses, the major feature of diversification methods. These findings provide a clearer understanding of the critical design factors influencing the OOD generalization abilities of diversification methods. They can guide practitioners in how to use the existing methods best and guide researchers in developing new, better ones.

Out-of-distribution (OOD) generalization is critical for machine learning models deployed in the real world. However, achieving this can be fundamentally challenging, as it requires the ability to learn invariant features across different domains or environments. In this paper, we propose a novel framework HYPO (HYPerspherical OOD generalization) that provably learns domain-invariant representations in a hyperspherical space. In particular, our hyperspherical learning algorithm is guided by intra-class variation and inter-class separation principles -- ensuring that features from the same class (across different training domains) are closely aligned with their class prototypes, while different class prototypes are maximally separated. We further provide theoretical justifications on how our prototypical learning objective improves the OOD generalization bound. Through extensive experiments on challenging OOD benchmarks, we demonstrate that our approach outperforms competitive baselines and achieves superior performance. Code is available at https://github.com/deeplearning-wisc/hypo.

Out-of-distribution (OOD) generalization is a critical ability for deep learning models in many real-world scenarios including healthcare and autonomous vehicles. Recently, different techniques have been proposed to improve OOD generalization. Among these methods, gradient-based regularizers have shown promising performance compared with other competitors. Despite this success, our understanding of the role of Hessian and gradient alignment in domain generalization is still limited. To address this shortcoming, we analyze the role of the classifier's head Hessian matrix and gradient in domain generalization using recent OOD theory of transferability. Theoretically, we show that spectral norm between the classifier's head Hessian matrices across domains is an upper bound of the transfer measure, a notion of distance between target and source domains. Furthermore, we analyze all the attributes that get aligned when we encourage similarity between Hessians and gradients. Our analysis explains the success of many regularizers like CORAL, IRM, V-REx, Fish, IGA, and Fishr as they regularize part of the classifier's head Hessian and/or gradient. Finally, we propose two simple yet effective methods to match the classifier's head Hessians and gradients in an efficient way, based on the Hessian Gradient Product (HGP) and Hutchinson's method (Hutchinson), and without directly calculating Hessians. We validate the OOD generalization ability of proposed methods in different scenarios, including transferability, severe correlation shift, label shift and diversity shift. Our results show that Hessian alignment methods achieve promising performance on various OOD benchmarks. The code is available at https://github.com/huawei-noah/Federated-Learning/tree/main/HessianAlignment.

Distribution shifts -- where the training distribution differs from the test distribution -- can substantially degrade the accuracy of machine learning (ML) systems deployed in the wild. Despite their ubiquity in the real-world deployments, these distribution shifts are under-represented in the datasets widely used in the ML community today. To address this gap, we present WILDS, a curated benchmark of 10 datasets reflecting a diverse range of distribution shifts that naturally arise in real-world applications, such as shifts across hospitals for tumor identification; across camera traps for wildlife monitoring; and across time and location in satellite imaging and poverty mapping. On each dataset, we show that standard training yields substantially lower out-of-distribution than in-distribution performance. This gap remains even with models trained by existing methods for tackling distribution shifts, underscoring the need for new methods for training models that are more robust to the types of distribution shifts that arise in practice. To facilitate method development, we provide an open-source package that automates dataset loading, contains default model architectures and hyperparameters, and standardizes evaluations. Code and leaderboards are available at https://wilds.stanford.edu.

Learning representations that generalize under distribution shifts is critical for building robust machine learning models. However, despite significant efforts in recent years, algorithmic advances in this direction have been limited. In this work, we seek to understand the fundamental difficulty of out-of-distribution generalization with deep neural networks. We first empirically show that perhaps surprisingly, even allowing a neural network to explicitly fit the representations obtained from a teacher network that can generalize out-of-distribution is insufficient for the generalization of the student network. Then, by a theoretical study of two-layer ReLU networks optimized by stochastic gradient descent (SGD) under a structured feature model, we identify a fundamental yet unexplored feature learning proclivity of neural networks, feature contamination: neural networks can learn uncorrelated features together with predictive features, resulting in generalization failure under distribution shifts. Notably, this mechanism essentially differs from the prevailing narrative in the literature that attributes the generalization failure to spurious correlations. Overall, our results offer new insights into the non-linear feature learning dynamics of neural networks and highlight the necessity of considering inductive biases in out-of-distribution generalization.

Conventional wisdom suggests that neural network predictions tend to be unpredictable and overconfident when faced with out-of-distribution (OOD) inputs. Our work reassesses this assumption for neural networks with high-dimensional inputs. Rather than extrapolating in arbitrary ways, we observe that neural network predictions often tend towards a constant value as input data becomes increasingly OOD. Moreover, we find that this value often closely approximates the optimal constant solution (OCS), i.e., the prediction that minimizes the average loss over the training data without observing the input. We present results showing this phenomenon across 8 datasets with different distributional shifts (including CIFAR10-C and ImageNet-R, S), different loss functions (cross entropy, MSE, and Gaussian NLL), and different architectures (CNNs and transformers). Furthermore, we present an explanation for this behavior, which we first validate empirically and then study theoretically in a simplified setting involving deep homogeneous networks with ReLU activations. Finally, we show how one can leverage our insights in practice to enable risk-sensitive decision-making in the presence of OOD inputs.

While there has been a growing research interest in developing out-of-distribution (OOD) detection methods, there has been comparably little discussion around how these methods should be evaluated. Given their relevance for safe(r) AI, it is important to examine whether the basis for comparing OOD detection methods is consistent with practical needs. In this work, we take a closer look at the go-to metrics for evaluating OOD detection, and question the approach of exclusively reducing OOD detection to a binary classification task with little consideration for the detection threshold. We illustrate the limitations of current metrics (AUROC & its friends) and propose a new metric - Area Under the Threshold Curve (AUTC), which explicitly penalizes poor separation between ID and OOD samples. Scripts and data are available at https://github.com/glhr/beyond-auroc

Clinically deployed deep learning-based segmentation models are known to fail on data outside of their training distributions. While clinicians review the segmentations, these models tend to perform well in most instances, which could exacerbate automation bias. Therefore, detecting out-of-distribution images at inference is critical to warn the clinicians that the model likely failed. This work applied the Mahalanobis distance (MD) post hoc to the bottleneck features of four Swin UNETR and nnU-net models that segmented the liver on T1-weighted magnetic resonance imaging and computed tomography. By reducing the dimensions of the bottleneck features with either principal component analysis or uniform manifold approximation and projection, images the models failed on were detected with high performance and minimal computational load. In addition, this work explored a non-parametric alternative to the MD, a k-th nearest neighbors distance (KNN). KNN drastically improved scalability and performance over MD when both were applied to raw and average-pooled bottleneck features.

Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse correlation indicative of a necessary trade-off. The possibility of inverse patterns is important to determine whether ID performance can serve as a proxy for OOD generalization capabilities. This paper shows with multiple datasets that inverse correlations between ID and OOD performance do happen in real-world data - not only in theoretical worst-case settings. We also explain theoretically how these cases can arise even in a minimal linear setting, and why past studies could miss such cases due to a biased selection of models. Our observations lead to recommendations that contradict those found in much of the current literature. - High OOD performance sometimes requires trading off ID performance. - Focusing on ID performance alone may not lead to optimal OOD performance. It may produce diminishing (eventually negative) returns in OOD performance. - In these cases, studies on OOD generalization that use ID performance for model selection (a common recommended practice) will necessarily miss the best-performing models, making these studies blind to a whole range of phenomena.

The crux of effective out-of-distribution (OOD) detection lies in acquiring a robust in-distribution (ID) representation, distinct from OOD samples. While previous methods predominantly leaned on recognition-based techniques for this purpose, they often resulted in shortcut learning, lacking comprehensive representations. In our study, we conducted a comprehensive analysis, exploring distinct pretraining tasks and employing various OOD score functions. The results highlight that the feature representations pre-trained through reconstruction yield a notable enhancement and narrow the performance gap among various score functions. This suggests that even simple score functions can rival complex ones when leveraging reconstruction-based pretext tasks. Reconstruction-based pretext tasks adapt well to various score functions. As such, it holds promising potential for further expansion. Our OOD detection framework, MOODv2, employs the masked image modeling pretext task. Without bells and whistles, MOODv2 impressively enhances 14.30% AUROC to 95.68% on ImageNet and achieves 99.98% on CIFAR-10.

Handling distribution shifts from training data, known as out-of-distribution (OOD) generalization, poses a significant challenge in the field of machine learning. While a pre-trained vision-language model like CLIP has demonstrated remarkable zero-shot performance, further adaptation of the model to downstream tasks leads to undesirable degradation for OOD data. In this work, we introduce Sparse Adaptation for Fine-Tuning (SAFT), a method that prevents fine-tuning from forgetting the general knowledge in the pre-trained model. SAFT only updates a small subset of important parameters whose gradient magnitude is large, while keeping the other parameters frozen. SAFT is straightforward to implement and conceptually simple. Extensive experiments show that with only 0.1% of the model parameters, SAFT can significantly improve the performance of CLIP. It consistently outperforms baseline methods across several benchmarks. On the few-shot learning benchmark of ImageNet and its variants, SAFT gives a gain of 5.15% on average over the conventional fine-tuning method in OOD settings.

We develop techniques to quantify the degree to which a given (training or testing) example is an outlier in the underlying distribution. We evaluate five methods to score examples in a dataset by how well-represented the examples are, for different plausible definitions of "well-represented", and apply these to four common datasets: MNIST, Fashion-MNIST, CIFAR-10, and ImageNet. Despite being independent approaches, we find all five are highly correlated, suggesting that the notion of being well-represented can be quantified. Among other uses, we find these methods can be combined to identify (a) prototypical examples (that match human expectations); (b) memorized training examples; and, (c) uncommon submodes of the dataset. Further, we show how we can utilize our metrics to determine an improved ordering for curriculum learning, and impact adversarial robustness. We release all metric values on training and test sets we studied.

Most of the existing Out-Of-Distribution (OOD) detection algorithms depend on single input source: the feature, the logit, or the softmax probability. However, the immense diversity of the OOD examples makes such methods fragile. There are OOD samples that are easy to identify in the feature space while hard to distinguish in the logit space and vice versa. Motivated by this observation, we propose a novel OOD scoring method named Virtual-logit Matching (ViM), which combines the class-agnostic score from feature space and the In-Distribution (ID) class-dependent logits. Specifically, an additional logit representing the virtual OOD class is generated from the residual of the feature against the principal space, and then matched with the original logits by a constant scaling. The probability of this virtual logit after softmax is the indicator of OOD-ness. To facilitate the evaluation of large-scale OOD detection in academia, we create a new OOD dataset for ImageNet-1K, which is human-annotated and is 8.8x the size of existing datasets. We conducted extensive experiments, including CNNs and vision transformers, to demonstrate the effectiveness of the proposed ViM score. In particular, using the BiT-S model, our method gets an average AUROC 90.91% on four difficult OOD benchmarks, which is 4% ahead of the best baseline. Code and dataset are available at https://github.com/haoqiwang/vim.

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 key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

We consider the problem of detecting out-of-distribution images in neural networks. We propose ODIN, a simple and effective method that does not require any change to a pre-trained neural network. Our method is based on the observation that using temperature scaling and adding small perturbations to the input can separate the softmax score distributions between in- and out-of-distribution images, allowing for more effective detection. We show in a series of experiments that ODIN is compatible with diverse network architectures and datasets. It consistently outperforms the baseline approach by a large margin, establishing a new state-of-the-art performance on this task. For example, ODIN reduces the false positive rate from the baseline 34.7% to 4.3% on the DenseNet (applied to CIFAR-10) when the true positive rate is 95%.

We show that the effectiveness of the well celebrated Mixup [Zhang et al., 2018] can be further improved if instead of using it as the sole learning objective, it is utilized as an additional regularizer to the standard cross-entropy loss. This simple change not only provides much improved accuracy but also significantly improves the quality of the predictive uncertainty estimation of Mixup in most cases under various forms of covariate shifts and out-of-distribution detection experiments. In fact, we observe that Mixup yields much degraded performance on detecting out-of-distribution samples possibly, as we show empirically, because of its tendency to learn models that exhibit high-entropy throughout; making it difficult to differentiate in-distribution samples from out-distribution ones. To show the efficacy of our approach (RegMixup), we provide thorough analyses and experiments on vision datasets (ImageNet & CIFAR-10/100) and compare it with a suite of recent approaches for reliable uncertainty estimation.

The ability of the deep learning model to recognize when a sample falls outside its learned distribution is critical for safe and reliable deployment. Recent state-of-the-art out-of-distribution (OOD) detection methods leverage activation shaping to improve the separation between in-distribution (ID) and OOD inputs. These approaches resort to sample-specific scaling but apply a static percentile threshold across all samples regardless of their nature, resulting in suboptimal ID-OOD separability. In this work, we propose AdaSCALE, an adaptive scaling procedure that dynamically adjusts the percentile threshold based on a sample's estimated OOD likelihood. This estimation leverages our key observation: OOD samples exhibit significantly more pronounced activation shifts at high-magnitude activations under minor perturbation compared to ID samples. AdaSCALE enables stronger scaling for likely ID samples and weaker scaling for likely OOD samples, yielding highly separable energy scores. Our approach achieves state-of-the-art OOD detection performance, outperforming the latest rival OptFS by 14.94 in near-OOD and 21.67 in far-OOD datasets in average FPR@95 metric on the ImageNet-1k benchmark across eight diverse architectures. The code is available at: https://github.com/sudarshanregmi/AdaSCALE/

Deep generative models have been demonstrated as state-of-the-art density estimators. Yet, recent work has found that they often assign a higher likelihood to data from outside the training distribution. This seemingly paradoxical behavior has caused concerns over the quality of the attained density estimates. In the context of hierarchical variational autoencoders, we provide evidence to explain this behavior by out-of-distribution data having in-distribution low-level features. We argue that this is both expected and desirable behavior. With this insight in hand, we develop a fast, scalable and fully unsupervised likelihood-ratio score for OOD detection that requires data to be in-distribution across all feature-levels. We benchmark the method on a vast set of data and model combinations and achieve state-of-the-art results on out-of-distribution detection.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

Real-world data often exhibit extreme imbalances and out-of-distribution (OOD) instances, which significantly biases the model training. While it has been extensively studied in vision and language domains separately, the impact of long-tailed open worlds on multi-modal large language models (MLLMs) has been largely overlooked. In this paper, we first demonstrate the susceptibility and vulnerability of vision-language models to significant biases caused by tail drift and out-of-distribution (OOD) drift during both the pre-training and fine-tuning stages. To eliminate the bias from different sources, we integrate the tailed drift adaptation and OOD drift detection into a unified framework by extending the concept drift theory to multi-modal. Specifically, a T-distribution-based drift adapter is proposed to effectively mitigate the bias induced by the long-tailed problem, which also facilitates the model in distinguishing OOD data through explicit distribution modelling. Extensive experiments show significant improvements in our model's ability to adapt to tailed drift and OOD drift. Moreover, it enhances the efficiency and accuracy of image-text alignment in vision language model pre-training, particularly in the long-tail open world scenario. Furthermore, we create a set of multi-modal datasets called OpenMMlo, specifically tailored for the long-tailed open world scenario, to validate our findings. To foster the development of the multi-modal community, we have made both OpenMMlo datasets and our code publicly available at: https://github.com/Anonymous0Knight/ConceptDriftMLLMs.

Near out-of-distribution detection (OODD) aims at discriminating semantically similar data points without the supervision required for classification. This paper puts forward an OODD use case for radar targets detection extensible to other kinds of sensors and detection scenarios. We emphasize the relevance of OODD and its specific supervision requirements for the detection of a multimodal, diverse targets class among other similar radar targets and clutter in real-life critical systems. We propose a comparison of deep and non-deep OODD methods on simulated low-resolution pulse radar micro-Doppler signatures, considering both a spectral and a covariance matrix input representation. The covariance representation aims at estimating whether dedicated second-order processing is appropriate to discriminate signatures. The potential contributions of labeled anomalies in training, self-supervised learning, contrastive learning insights and innovative training losses are discussed, and the impact of training set contamination caused by mislabelling is investigated.

Ensembling neural networks is an effective way to increase accuracy, and can often match the performance of individual larger models. This observation poses a natural question: given the choice between a deep ensemble and a single neural network with similar accuracy, is one preferable over the other? Recent work suggests that deep ensembles may offer distinct benefits beyond predictive power: namely, uncertainty quantification and robustness to dataset shift. In this work, we demonstrate limitations to these purported benefits, and show that a single (but larger) neural network can replicate these qualities. First, we show that ensemble diversity, by any metric, does not meaningfully contribute to an ensemble's uncertainty quantification on out-of-distribution (OOD) data, but is instead highly correlated with the relative improvement of a single larger model. Second, we show that the OOD performance afforded by ensembles is strongly determined by their in-distribution (InD) performance, and -- in this sense -- is not indicative of any "effective robustness". While deep ensembles are a practical way to achieve improvements to predictive power, uncertainty quantification, and robustness, our results show that these improvements can be replicated by a (larger) single model.

Self-supervision provides effective representations for downstream tasks without requiring labels. However, existing approaches lag behind fully supervised training and are often not thought beneficial beyond obviating or reducing the need for annotations. We find that self-supervision can benefit robustness in a variety of ways, including robustness to adversarial examples, label corruption, and common input corruptions. Additionally, self-supervision greatly benefits out-of-distribution detection on difficult, near-distribution outliers, so much so that it exceeds the performance of fully supervised methods. These results demonstrate the promise of self-supervision for improving robustness and uncertainty estimation and establish these tasks as new axes of evaluation for future self-supervised learning research.

Model overconfidence and poor calibration are common in machine learning and difficult to account for when applying standard empirical risk minimization. In this work, we propose a novel method to alleviate these problems that we call odd-k-out learning (OKO), which minimizes the cross-entropy error for sets rather than for single examples. This naturally allows the model to capture correlations across data examples and achieves both better accuracy and calibration, especially in limited training data and class-imbalanced regimes. Perhaps surprisingly, OKO often yields better calibration even when training with hard labels and dropping any additional calibration parameter tuning, such as temperature scaling. We demonstrate this in extensive experimental analyses and provide a mathematical theory to interpret our findings. We emphasize that OKO is a general framework that can be easily adapted to many settings and a trained model can be applied to single examples at inference time, without significant run-time overhead or architecture changes.

Modern machine learning models deployed in the wild can encounter both covariate and semantic shifts, giving rise to the problems of out-of-distribution (OOD) generalization and OOD detection respectively. While both problems have received significant research attention lately, they have been pursued independently. This may not be surprising, since the two tasks have seemingly conflicting goals. This paper provides a new unified approach that is capable of simultaneously generalizing to covariate shifts while robustly detecting semantic shifts. We propose a margin-based learning framework that exploits freely available unlabeled data in the wild that captures the environmental test-time OOD distributions under both covariate and semantic shifts. We show both empirically and theoretically that the proposed margin constraint is the key to achieving both OOD generalization and detection. Extensive experiments show the superiority of our framework, outperforming competitive baselines that specialize in either OOD generalization or OOD detection. Code is publicly available at https://github.com/deeplearning-wisc/scone.

We propose a novel framework for incorporating unlabeled data into semi-supervised classification problems, where scenarios involving the minimization of either i) adversarially robust or ii) non-robust loss functions have been considered. Notably, we allow the unlabeled samples to deviate slightly (in total variation sense) from the in-domain distribution. The core idea behind our framework is to combine Distributionally Robust Optimization (DRO) with self-supervised training. As a result, we also leverage efficient polynomial-time algorithms for the training stage. From a theoretical standpoint, we apply our framework on the classification problem of a mixture of two Gaussians in R^d, where in addition to the m independent and labeled samples from the true distribution, a set of n (usually with ngg m) out of domain and unlabeled samples are given as well. Using only the labeled data, it is known that the generalization error can be bounded by proptoleft(d/mright)^{1/2}. However, using our method on both isotropic and non-isotropic Gaussian mixture models, one can derive a new set of analytically explicit and non-asymptotic bounds which show substantial improvement on the generalization error compared to ERM. Our results underscore two significant insights: 1) out-of-domain samples, even when unlabeled, can be harnessed to narrow the generalization gap, provided that the true data distribution adheres to a form of the ``cluster assumption", and 2) the semi-supervised learning paradigm can be regarded as a special case of our framework when there are no distributional shifts. We validate our claims through experiments conducted on a variety of synthetic and real-world datasets.

Practical object detection application can lose its effectiveness on image inputs with natural distribution shifts. This problem leads the research community to pay more attention on the robustness of detectors under Out-Of-Distribution (OOD) inputs. Existing works construct datasets to benchmark the detector's OOD robustness for a specific application scenario, e.g., Autonomous Driving. However, these datasets lack universality and are hard to benchmark general detectors built on common tasks such as COCO. To give a more comprehensive robustness assessment, we introduce COCO-O(ut-of-distribution), a test dataset based on COCO with 6 types of natural distribution shifts. COCO-O has a large distribution gap with training data and results in a significant 55.7% relative performance drop on a Faster R-CNN detector. We leverage COCO-O to conduct experiments on more than 100 modern object detectors to investigate if their improvements are credible or just over-fitting to the COCO test set. Unfortunately, most classic detectors in early years do not exhibit strong OOD generalization. We further study the robustness effect on recent breakthroughs of detector's architecture design, augmentation and pre-training techniques. Some empirical findings are revealed: 1) Compared with detection head or neck, backbone is the most important part for robustness; 2) An end-to-end detection transformer design brings no enhancement, and may even reduce robustness; 3) Large-scale foundation models have made a great leap on robust object detection. We hope our COCO-O could provide a rich testbed for robustness study of object detection. The dataset will be available at https://github.com/alibaba/easyrobust/tree/main/benchmarks/coco_o.

Generalizing to out-of-distribution (OOD) data or unseen domain, termed OOD generalization, still lacks appropriate theoretical guarantees. Canonical OOD bounds focus on different distance measurements between source and target domains but fail to consider the optimization property of the learned model. As empirically shown in recent work, the sharpness of learned minima influences OOD generalization. To bridge this gap between optimization and OOD generalization, we study the effect of sharpness on how a model tolerates data change in domain shift which is usually captured by "robustness" in generalization. In this paper, we give a rigorous connection between sharpness and robustness, which gives better OOD guarantees for robust algorithms. It also provides a theoretical backing for "flat minima leads to better OOD generalization". Overall, we propose a sharpness-based OOD generalization bound by taking robustness into consideration, resulting in a tighter bound than non-robust guarantees. Our findings are supported by the experiments on a ridge regression model, as well as the experiments on deep learning classification tasks.

In this paper I investigate the effect of random seed selection on the accuracy when using popular deep learning architectures for computer vision. I scan a large amount of seeds (up to 10^4) on CIFAR 10 and I also scan fewer seeds on Imagenet using pre-trained models to investigate large scale datasets. The conclusions are that even if the variance is not very large, it is surprisingly easy to find an outlier that performs much better or much worse than the average.

Modern machine learning research relies on relatively few carefully curated datasets. Even in these datasets, and typically in `untidy' or raw data, practitioners are faced with significant issues of data quality and diversity which can be prohibitively labor intensive to address. Existing methods for dealing with these challenges tend to make strong assumptions about the particular issues at play, and often require a priori knowledge or metadata such as domain labels. Our work is orthogonal to these methods: we instead focus on providing a unified and efficient framework for Metadata Archaeology -- uncovering and inferring metadata of examples in a dataset. We curate different subsets of data that might exist in a dataset (e.g. mislabeled, atypical, or out-of-distribution examples) using simple transformations, and leverage differences in learning dynamics between these probe suites to infer metadata of interest. Our method is on par with far more sophisticated mitigation methods across different tasks: identifying and correcting mislabeled examples, classifying minority-group samples, prioritizing points relevant for training and enabling scalable human auditing of relevant examples.

Deep learning models are challenged by the distribution shift between the training data and test data. Recently, the large models pre-trained on diverse data have demonstrated unprecedented robustness to various distribution shifts. However, fine-tuning these models can lead to a trade-off between in-distribution (ID) performance and out-of-distribution (OOD) robustness. Existing methods for tackling this trade-off do not explicitly address the OOD robustness problem. In this paper, based on causal analysis of the aforementioned problems, we propose a novel fine-tuning method, which uses masked images as counterfactual samples that help improve the robustness of the fine-tuning model. Specifically, we mask either the semantics-related or semantics-unrelated patches of the images based on class activation map to break the spurious correlation, and refill the masked patches with patches from other images. The resulting counterfactual samples are used in feature-based distillation with the pre-trained model. Extensive experiments verify that regularizing the fine-tuning with the proposed masked images can achieve a better trade-off between ID and OOD performance, surpassing previous methods on the OOD performance. Our code is available at https://github.com/Coxy7/robust-finetuning.

We study principal component analysis (PCA), where given a dataset in R^d from a distribution, the task is to find a unit vector v that approximately maximizes the variance of the distribution after being projected along v. Despite being a classical task, standard estimators fail drastically if the data contains even a small fraction of outliers, motivating the problem of robust PCA. Recent work has developed computationally-efficient algorithms for robust PCA that either take super-linear time or have sub-optimal error guarantees. Our main contribution is to develop a nearly-linear time algorithm for robust PCA with near-optimal error guarantees. We also develop a single-pass streaming algorithm for robust PCA with memory usage nearly-linear in the dimension.

Detecting test samples drawn sufficiently far away from the training distribution statistically or adversarially is a fundamental requirement for deploying a good classifier in many real-world machine learning applications. However, deep neural networks with the softmax classifier are known to produce highly overconfident posterior distributions even for such abnormal samples. In this paper, we propose a simple yet effective method for detecting any abnormal samples, which is applicable to any pre-trained softmax neural classifier. We obtain the class conditional Gaussian distributions with respect to (low- and upper-level) features of the deep models under Gaussian discriminant analysis, which result in a confidence score based on the Mahalanobis distance. While most prior methods have been evaluated for detecting either out-of-distribution or adversarial samples, but not both, the proposed method achieves the state-of-the-art performances for both cases in our experiments. Moreover, we found that our proposed method is more robust in harsh cases, e.g., when the training dataset has noisy labels or small number of samples. Finally, we show that the proposed method enjoys broader usage by applying it to class-incremental learning: whenever out-of-distribution samples are detected, our classification rule can incorporate new classes well without further training deep models.

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

The robust generalization of models to rare, in-distribution (ID) samples drawn from the long tail of the training distribution and to out-of-training-distribution (OOD) samples is one of the major challenges of current deep learning methods. For image classification, this manifests in the existence of adversarial attacks, the performance drops on distorted images, and a lack of generalization to concepts such as sketches. The current understanding of generalization in neural networks is very limited, but some biases that differentiate models from human vision have been identified and might be causing these limitations. Consequently, several attempts with varying success have been made to reduce these biases during training to improve generalization. We take a step back and sanity-check these attempts. Fixing the architecture to the well-established ResNet-50, we perform a large-scale study on 48 ImageNet models obtained via different training methods to understand how and if these biases - including shape bias, spectral biases, and critical bands - interact with generalization. Our extensive study results reveal that contrary to previous findings, these biases are insufficient to accurately predict the generalization of a model holistically. We provide access to all checkpoints and evaluation code at https://github.com/paulgavrikov/biases_vs_generalization

Machine learning models frequently experience performance drops under distribution shifts. The underlying cause of such shifts may be multiple simultaneous factors such as changes in data quality, differences in specific covariate distributions, or changes in the relationship between label and features. When a model does fail during deployment, attributing performance change to these factors is critical for the model developer to identify the root cause and take mitigating actions. In this work, we introduce the problem of attributing performance differences between environments to distribution shifts in the underlying data generating mechanisms. We formulate the problem as a cooperative game where the players are distributions. We define the value of a set of distributions to be the change in model performance when only this set of distributions has changed between environments, and derive an importance weighting method for computing the value of an arbitrary set of distributions. The contribution of each distribution to the total performance change is then quantified as its Shapley value. We demonstrate the correctness and utility of our method on synthetic, semi-synthetic, and real-world case studies, showing its effectiveness in attributing performance changes to a wide range of distribution shifts.

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.

We introduce two challenging datasets that reliably cause machine learning model performance to substantially degrade. The datasets are collected with a simple adversarial filtration technique to create datasets with limited spurious cues. Our datasets' real-world, unmodified examples transfer to various unseen models reliably, demonstrating that computer vision models have shared weaknesses. The first dataset is called ImageNet-A and is like the ImageNet test set, but it is far more challenging for existing models. We also curate an adversarial out-of-distribution detection dataset called ImageNet-O, which is the first out-of-distribution detection dataset created for ImageNet models. On ImageNet-A a DenseNet-121 obtains around 2% accuracy, an accuracy drop of approximately 90%, and its out-of-distribution detection performance on ImageNet-O is near random chance levels. We find that existing data augmentation techniques hardly boost performance, and using other public training datasets provides improvements that are limited. However, we find that improvements to computer vision architectures provide a promising path towards robust models.

In supervised learning, understanding an input's proximity to the training data can help a model decide whether it has sufficient evidence for reaching a reliable prediction. While powerful probabilistic models such as Gaussian Processes naturally have this property, deep neural networks often lack it. In this paper, we introduce Distance Aware Bottleneck (DAB), i.e., a new method for enriching deep neural networks with this property. Building on prior information bottleneck approaches, our method learns a codebook that stores a compressed representation of all inputs seen during training. The distance of a new example from this codebook can serve as an uncertainty estimate for the example. The resulting model is simple to train and provides deterministic uncertainty estimates by a single forward pass. Finally, our method achieves better out-of-distribution (OOD) detection and misclassification prediction than prior methods, including expensive ensemble methods, deep kernel Gaussian Processes, and approaches based on the standard information bottleneck.

Failure of machine learning models to generalize to new data is a core problem limiting the reliability of AI systems, partly due to the lack of simple and robust methods for comparing new data to the original training dataset. We propose a standardized approach for assessing data similarity in a model-agnostic manner by constructing a supervised autoencoder for generalizability estimation (SAGE). We compare points in a low-dimensional embedded latent space, defining empirical probability measures for k-Nearest Neighbors (kNN) distance, reconstruction of inputs and task-based performance. As proof of concept for classification tasks, we use MNIST and CIFAR-10 to demonstrate how an ensemble output probability score can separate deformed images from a mixture of typical test examples, and how this SAGE score is robust to transformations of increasing severity. As further proof of concept, we extend this approach to a regression task using non-imaging data (UCI Abalone). In all cases, we show that out-of-the-box model performance increases after SAGE score filtering, even when applied to data from the model's own training and test datasets. Our out-of-distribution scoring method can be introduced during several steps of model construction and assessment, leading to future improvements in responsible deep learning implementation.

Conformal prediction (CP) for regression can be challenging, especially when the output distribution is heteroscedastic, multimodal, or skewed. Some of the issues can be addressed by estimating a distribution over the output, but in reality, such approaches can be sensitive to estimation error and yield unstable intervals.~Here, we circumvent the challenges by converting regression to a classification problem and then use CP for classification to obtain CP sets for regression.~To preserve the ordering of the continuous-output space, we design a new loss function and make necessary modifications to the CP classification techniques.~Empirical results on many benchmarks shows that this simple approach gives surprisingly good results on many practical problems.

This paper introduces misinfo-general, a benchmark dataset for evaluating misinformation models' ability to perform out-of-distribution generalisation. Misinformation changes rapidly, much quicker than moderators can annotate at scale, resulting in a shift between the training and inference data distributions. As a result, misinformation models need to be able to perform out-of-distribution generalisation, an understudied problem in existing datasets. We identify 6 axes of generalisation-time, event, topic, publisher, political bias, misinformation type-and design evaluation procedures for each. We also analyse some baseline models, highlighting how these fail important desiderata.

Generalizing deep learning models to unknown target domain distribution with low latency has motivated research into test-time training/adaptation (TTT/TTA). Existing approaches often focus on improving test-time training performance under well-curated target domain data. As figured out in this work, many state-of-the-art methods fail to maintain the performance when the target domain is contaminated with strong out-of-distribution (OOD) data, a.k.a. open-world test-time training (OWTTT). The failure is mainly due to the inability to distinguish strong OOD samples from regular weak OOD samples. To improve the robustness of OWTTT we first develop an adaptive strong OOD pruning which improves the efficacy of the self-training TTT method. We further propose a way to dynamically expand the prototypes to represent strong OOD samples for an improved weak/strong OOD data separation. Finally, we regularize self-training with distribution alignment and the combination yields the state-of-the-art performance on 5 OWTTT benchmarks. The code is available at https://github.com/Yushu-Li/OWTTT.

Several data augmentation methods deploy unlabeled-in-distribution (UID) data to bridge the gap between the training and inference of neural networks. However, these methods have clear limitations in terms of availability of UID data and dependence of algorithms on pseudo-labels. Herein, we propose a data augmentation method to improve generalization in both adversarial and standard learning by using out-of-distribution (OOD) data that are devoid of the abovementioned issues. We show how to improve generalization theoretically using OOD data in each learning scenario and complement our theoretical analysis with experiments on CIFAR-10, CIFAR-100, and a subset of ImageNet. The results indicate that undesirable features are shared even among image data that seem to have little correlation from a human point of view. We also present the advantages of the proposed method through comparison with other data augmentation methods, which can be used in the absence of UID data. Furthermore, we demonstrate that the proposed method can further improve the existing state-of-the-art adversarial training.

A critical barrier to learning an accurate decision rule for outlier detection is the scarcity of outlier data. As such, practitioners often turn to the use of similar but imperfect outlier data from which they might transfer information to the target outlier detection task. Despite the recent empirical success of transfer learning approaches in outlier detection, a fundamental understanding of when and how knowledge can be transferred from a source to a target outlier detection task remains elusive. In this work, we adopt the traditional framework of Neyman-Pearson classification -- which formalizes supervised outlier detection -- with the added assumption that one has access to some related but imperfect outlier data. Our main results are as follows: We first determine the information-theoretic limits of the problem under a measure of discrepancy that extends some existing notions from traditional balanced classification; interestingly, unlike in balanced classification, seemingly very dissimilar sources can provide much information about a target, thus resulting in fast transfer. We then show that, in principle, these information-theoretic limits are achievable by adaptive procedures, i.e., procedures with no a priori information on the discrepancy between source and target outlier distributions.

Modern deep neural networks can achieve high accuracy when the training distribution and test distribution are identically distributed, but this assumption is frequently violated in practice. When the train and test distributions are mismatched, accuracy can plummet. Currently there are few techniques that improve robustness to unforeseen data shifts encountered during deployment. In this work, we propose a technique to improve the robustness and uncertainty estimates of image classifiers. We propose AugMix, a data processing technique that is simple to implement, adds limited computational overhead, and helps models withstand unforeseen corruptions. AugMix significantly improves robustness and uncertainty measures on challenging image classification benchmarks, closing the gap between previous methods and the best possible performance in some cases by more than half.

Semi-Supervised Learning (SSL) under class distribution mismatch aims to tackle a challenging problem wherein unlabeled data contain lots of unknown categories unseen in the labeled ones. In such mismatch scenarios, traditional SSL suffers severe performance damage due to the harmful invasion of the instances with unknown categories into the target classifier. In this study, by strict mathematical reasoning, we reveal that the SSL error under class distribution mismatch is composed of pseudo-labeling error and invasion error, both of which jointly bound the SSL population risk. To alleviate the SSL error, we propose a robust SSL framework called Weight-Aware Distillation (WAD) that, by weights, selectively transfers knowledge beneficial to the target task from unsupervised contrastive representation to the target classifier. Specifically, WAD captures adaptive weights and high-quality pseudo labels to target instances by exploring point mutual information (PMI) in representation space to maximize the role of unlabeled data and filter unknown categories. Theoretically, we prove that WAD has a tight upper bound of population risk under class distribution mismatch. Experimentally, extensive results demonstrate that WAD outperforms five state-of-the-art SSL approaches and one standard baseline on two benchmark datasets, CIFAR10 and CIFAR100, and an artificial cross-dataset. The code is available at https://github.com/RUC-DWBI-ML/research/tree/main/WAD-master.

When facing data with imbalanced classes or groups, practitioners follow an intriguing strategy to achieve best results. They throw away examples until the classes or groups are balanced in size, and then perform empirical risk minimization on the reduced training set. This opposes common wisdom in learning theory, where the expected error is supposed to decrease as the dataset grows in size. In this work, we leverage extreme value theory to address this apparent contradiction. Our results show that the tails of the data distribution play an important role in determining the worst-group-accuracy of linear classifiers. When learning on data with heavy tails, throwing away data restores the geometric symmetry of the resulting classifier, and therefore improves its worst-group generalization.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

It is impossible today to pretend that the practice of machine learning is compatible with the idea that training and testing data follow the same distribution. Several authors have recently used ensemble techniques to show how scenarios involving multiple data distributions are best served by representations that are both richer than those obtained by regularizing for the best in-distribution performance, and richer than those obtained under the influence of the implicit sparsity bias of common stochastic gradient procedures. This contribution investigates the use of very high dropout rates instead of ensembles to obtain such rich representations. Although training a deep network from scratch using such dropout rates is virtually impossible, fine-tuning a large pre-trained model under such conditions is not only possible but also achieves out-of-distribution performances that exceed those of both ensembles and weight averaging methods such as model soups. This result has practical significance because the importance of the fine-tuning scenario has considerably grown in recent years. This result also provides interesting insights on the nature of rich representations and on the intrinsically linear nature of fine-tuning a large network using a comparatively small dataset.

Ocean scientists have been collecting visual data to study marine organisms for decades. These images and videos are extremely valuable both for basic science and environmental monitoring tasks. There are tools for automatically processing these data, but none that are capable of handling the extreme variability in sample populations, image quality, and habitat characteristics that are common in visual sampling of the ocean. Such distribution shifts can occur over very short physical distances and in narrow time windows. Creating models that are able to recognize when an image or video sequence contains a new organism, an unusual collection of animals, or is otherwise out-of-sample is critical to fully leverage visual data in the ocean. The FathomNet2023 competition dataset presents a realistic scenario where the set of animals in the target data differs from the training data. The challenge is both to identify the organisms in a target image and assess whether it is out-of-sample.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

In location estimation, we are given n samples from a known distribution f shifted by an unknown translation lambda, and want to estimate lambda as precisely as possible. Asymptotically, the maximum likelihood estimate achieves the Cram\'er-Rao bound of error mathcal N(0, 1{nmathcal I}), where mathcal I is the Fisher information of f. However, the n required for convergence depends on f, and may be arbitrarily large. We build on the theory using smoothed estimators to bound the error for finite n in terms of mathcal I_r, the Fisher information of the r-smoothed distribution. As n to infty, r to 0 at an explicit rate and this converges to the Cram\'er-Rao bound. We (1) improve the prior work for 1-dimensional f to converge for constant failure probability in addition to high probability, and (2) extend the theory to high-dimensional distributions. In the process, we prove a new bound on the norm of a high-dimensional random variable whose 1-dimensional projections are subgamma, which may be of independent interest.

In recent years, active learning has been successfully applied to an array of NLP tasks. However, prior work often assumes that training and test data are drawn from the same distribution. This is problematic, as in real-life settings data may stem from several sources of varying relevance and quality. We show that four popular active learning schemes fail to outperform random selection when applied to unlabelled pools comprised of multiple data sources on the task of natural language inference. We reveal that uncertainty-based strategies perform poorly due to the acquisition of collective outliers, i.e., hard-to-learn instances that hamper learning and generalization. When outliers are removed, strategies are found to recover and outperform random baselines. In further analysis, we find that collective outliers vary in form between sources, and show that hard-to-learn data is not always categorically harmful. Lastly, we leverage dataset cartography to introduce difficulty-stratified testing and find that different strategies are affected differently by example learnability and difficulty.

We conduct a large empirical evaluation to investigate the landscape of distributional robustness in question answering. Our investigation spans over 350 models and 16 question answering datasets, including a diverse set of architectures, model sizes, and adaptation methods (e.g., fine-tuning, adapter tuning, in-context learning, etc.). We find that, in many cases, model variations do not affect robustness and in-distribution performance alone determines out-of-distribution performance. Moreover, our findings indicate that i) zero-shot and in-context learning methods are more robust to distribution shifts than fully fine-tuned models; ii) few-shot prompt fine-tuned models exhibit better robustness than few-shot fine-tuned span prediction models; iii) parameter-efficient and robustness enhancing training methods provide no significant robustness improvements. In addition, we publicly release all evaluations to encourage researchers to further analyze robustness trends for question answering models.

Learning to Optimize (L2O), a technique that utilizes machine learning to learn an optimization algorithm automatically from data, has gained arising attention in recent years. A generic L2O approach parameterizes the iterative update rule and learns the update direction as a black-box network. While the generic approach is widely applicable, the learned model can overfit and may not generalize well to out-of-distribution test sets. In this paper, we derive the basic mathematical conditions that successful update rules commonly satisfy. Consequently, we propose a novel L2O model with a mathematics-inspired structure that is broadly applicable and generalized well to out-of-distribution problems. Numerical simulations validate our theoretical findings and demonstrate the superior empirical performance of the proposed L2O model.

Recent work has investigated the distributions of learned convolution filters through a large-scale study containing hundreds of heterogeneous image models. Surprisingly, on average, the distributions only show minor drifts in comparisons of various studied dimensions including the learned task, image domain, or dataset. However, among the studied image domains, medical imaging models appeared to show significant outliers through "spikey" distributions, and, therefore, learn clusters of highly specific filters different from other domains. Following this observation, we study the collected medical imaging models in more detail. We show that instead of fundamental differences, the outliers are due to specific processing in some architectures. Quite the contrary, for standardized architectures, we find that models trained on medical data do not significantly differ in their filter distributions from similar architectures trained on data from other domains. Our conclusions reinforce previous hypotheses stating that pre-training of imaging models can be done with any kind of diverse image data.

Given a classifier, the inherent property of semantic Out-of-Distribution (OOD) samples is that their contents differ from all legal classes in terms of semantics, namely semantic mismatch. There is a recent work that directly applies it to OOD detection, which employs a conditional Generative Adversarial Network (cGAN) to enlarge semantic mismatch in the image space. While achieving remarkable OOD detection performance on small datasets, it is not applicable to ImageNet-scale datasets due to the difficulty in training cGANs with both input images and labels as conditions. As diffusion models are much easier to train and amenable to various conditions compared to cGANs, in this work, we propose to directly use pre-trained diffusion models for semantic mismatch-guided OOD detection, named DiffGuard. Specifically, given an OOD input image and the predicted label from the classifier, we try to enlarge the semantic difference between the reconstructed OOD image under these conditions and the original input image. We also present several test-time techniques to further strengthen such differences. Experimental results show that DiffGuard is effective on both Cifar-10 and hard cases of the large-scale ImageNet, and it can be easily combined with existing OOD detection techniques to achieve state-of-the-art OOD detection results.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

Human pose and shape (HPS) estimation methods achieve remarkable results. However, current HPS benchmarks are mostly designed to test models in scenarios that are similar to the training data. This can lead to critical situations in real-world applications when the observed data differs significantly from the training data and hence is out-of-distribution (OOD). It is therefore important to test and improve the OOD robustness of HPS methods. To address this fundamental problem, we develop a simulator that can be controlled in a fine-grained manner using interpretable parameters to explore the manifold of images of human pose, e.g. by varying poses, shapes, and clothes. We introduce a learning-based testing method, termed PoseExaminer, that automatically diagnoses HPS algorithms by searching over the parameter space of human pose images to find the failure modes. Our strategy for exploring this high-dimensional parameter space is a multi-agent reinforcement learning system, in which the agents collaborate to explore different parts of the parameter space. We show that our PoseExaminer discovers a variety of limitations in current state-of-the-art models that are relevant in real-world scenarios but are missed by current benchmarks. For example, it finds large regions of realistic human poses that are not predicted correctly, as well as reduced performance for humans with skinny and corpulent body shapes. In addition, we show that fine-tuning HPS methods by exploiting the failure modes found by PoseExaminer improve their robustness and even their performance on standard benchmarks by a significant margin. The code are available for research purposes.

Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for {de~novo} drug design. However, it is not easy for distribution learning-based models, for example diffusion models, to solve this challenge as these methods are designed to fit the distribution of training data as close as possible. In this paper, we show that Bayesian flow network is capable of effortlessly generating high quality out-of-distribution samples that meet several scenarios. We introduce a semi-autoregressive training/sampling method that helps to enhance the model performance and surpass the state-of-the-art models.

We identify label errors in the test sets of 10 of the most commonly-used computer vision, natural language, and audio datasets, and subsequently study the potential for these label errors to affect benchmark results. Errors in test sets are numerous and widespread: we estimate an average of at least 3.3% errors across the 10 datasets, where for example label errors comprise at least 6% of the ImageNet validation set. Putative label errors are identified using confident learning algorithms and then human-validated via crowdsourcing (51% of the algorithmically-flagged candidates are indeed erroneously labeled, on average across the datasets). Traditionally, machine learning practitioners choose which model to deploy based on test accuracy - our findings advise caution here, proposing that judging models over correctly labeled test sets may be more useful, especially for noisy real-world datasets. Surprisingly, we find that lower capacity models may be practically more useful than higher capacity models in real-world datasets with high proportions of erroneously labeled data. For example, on ImageNet with corrected labels: ResNet-18 outperforms ResNet-50 if the prevalence of originally mislabeled test examples increases by just 6%. On CIFAR-10 with corrected labels: VGG-11 outperforms VGG-19 if the prevalence of originally mislabeled test examples increases by just 5%. Test set errors across the 10 datasets can be viewed at https://labelerrors.com and all label errors can be reproduced by https://github.com/cleanlab/label-errors.

"Effective robustness" measures the extra out-of-distribution (OOD) robustness beyond what can be predicted from the in-distribution (ID) performance. Existing effective robustness evaluations typically use a single test set such as ImageNet to evaluate the ID accuracy. This becomes problematic when evaluating models trained on different data distributions, e.g., comparing models trained on ImageNet vs. zero-shot language-image pre-trained models trained on LAION. In this paper, we propose a new evaluation metric to evaluate and compare the effective robustness of models trained on different data. To do this, we control for the accuracy on multiple ID test sets that cover the training distributions for all the evaluated models. Our new evaluation metric provides a better estimate of effective robustness when there are models with different training data. It may also explain the surprising effective robustness gains of zero-shot CLIP-like models exhibited in prior works that used ImageNet as the only ID test set, while the gains diminish under our new evaluation. Additional artifacts including interactive visualizations are provided at https://shizhouxing.github.io/effective-robustness.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Anomaly detection (AD) is a crucial machine learning task that aims to learn patterns from a set of normal training samples to identify abnormal samples in test data. Most existing AD studies assume that the training and test data are drawn from the same data distribution, but the test data can have large distribution shifts arising in many real-world applications due to different natural variations such as new lighting conditions, object poses, or background appearances, rendering existing AD methods ineffective in such cases. In this paper, we consider the problem of anomaly detection under distribution shift and establish performance benchmarks on three widely-used AD and out-of-distribution (OOD) generalization datasets. We demonstrate that simple adaptation of state-of-the-art OOD generalization methods to AD settings fails to work effectively due to the lack of labeled anomaly data. We further introduce a novel robust AD approach to diverse distribution shifts by minimizing the distribution gap between in-distribution and OOD normal samples in both the training and inference stages in an unsupervised way. Our extensive empirical results on the three datasets show that our approach substantially outperforms state-of-the-art AD methods and OOD generalization methods on data with various distribution shifts, while maintaining the detection accuracy on in-distribution data.

Overparameterized neural networks can be highly accurate on average on an i.i.d. test set yet consistently fail on atypical groups of the data (e.g., by learning spurious correlations that hold on average but not in such groups). Distributionally robust optimization (DRO) allows us to learn models that instead minimize the worst-case training loss over a set of pre-defined groups. However, we find that naively applying group DRO to overparameterized neural networks fails: these models can perfectly fit the training data, and any model with vanishing average training loss also already has vanishing worst-case training loss. Instead, the poor worst-case performance arises from poor generalization on some groups. By coupling group DRO models with increased regularization---a stronger-than-typical L2 penalty or early stopping---we achieve substantially higher worst-group accuracies, with 10-40 percentage point improvements on a natural language inference task and two image tasks, while maintaining high average accuracies. Our results suggest that regularization is important for worst-group generalization in the overparameterized regime, even if it is not needed for average generalization. Finally, we introduce a stochastic optimization algorithm, with convergence guarantees, to efficiently train group DRO models.

A fundamental challenge for machine learning models is how to generalize learned models for out-of-distribution (OOD) data. Among various approaches, exploiting invariant features by Domain Adversarial Training (DAT) received widespread attention. Despite its success, we observe training instability from DAT, mostly due to over-confident domain discriminator and environment label noise. To address this issue, we proposed Environment Label Smoothing (ELS), which encourages the discriminator to output soft probability, which thus reduces the confidence of the discriminator and alleviates the impact of noisy environment labels. We demonstrate, both experimentally and theoretically, that ELS can improve training stability, local convergence, and robustness to noisy environment labels. By incorporating ELS with DAT methods, we are able to yield state-of-art results on a wide range of domain generalization/adaptation tasks, particularly when the environment labels are highly noisy.

This paper introduces an efficient fine-tuning method for large pre-trained models, offering strong in-distribution (ID) and out-of-distribution (OOD) performance. Breaking away from traditional practices that need a multitude of fine-tuned models for averaging, our approach employs significantly fewer models to achieve final weights yet yield superior accuracy. Drawing from key insights in the weight space of fine-tuned weights, we uncover a strong link between the performance and proximity to the center of weight space. Based on this, we introduce a method that approximates a center-close weight using only two fine-tuned models, applicable during or after training. Our innovative layer-wise weight averaging technique surpasses state-of-the-art model methods such as Model Soup, utilizing only two fine-tuned models. This strategy can be aptly coined Model Stock, highlighting its reliance on selecting a minimal number of models to draw a more optimized-averaged model. We demonstrate the efficacy of Model Stock with fine-tuned models based upon pre-trained CLIP architectures, achieving remarkable performance on both ID and OOD tasks on the standard benchmarks, all while barely bringing extra computational demands. Our code and pre-trained models are available at https://github.com/naver-ai/model-stock.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

Rigorous statistical evaluations of large language models (LLMs), including valid error bars and significance testing, are essential for meaningful and reliable performance assessment. Currently, when such statistical measures are reported, they typically rely on the Central Limit Theorem (CLT). In this position paper, we argue that while CLT-based methods for uncertainty quantification are appropriate when benchmarks consist of thousands of examples, they fail to provide adequate uncertainty estimates for LLM evaluations that rely on smaller, highly specialized benchmarks. In these small-data settings, we demonstrate that CLT-based methods perform very poorly, usually dramatically underestimating uncertainty (i.e. producing error bars that are too small). We give recommendations for alternative frequentist and Bayesian methods that are both easy to implement and more appropriate in these increasingly common scenarios. We provide a simple Python library for these Bayesian methods at https://github.com/sambowyer/bayes_evals .

A set of novel approaches for estimating epistemic uncertainty in deep neural networks with a single forward pass has recently emerged as a valid alternative to Bayesian Neural Networks. On the premise of informative representations, these deterministic uncertainty methods (DUMs) achieve strong performance on detecting out-of-distribution (OOD) data while adding negligible computational costs at inference time. However, it remains unclear whether DUMs are well calibrated and can seamlessly scale to real-world applications - both prerequisites for their practical deployment. To this end, we first provide a taxonomy of DUMs, and evaluate their calibration under continuous distributional shifts. Then, we extend them to semantic segmentation. We find that, while DUMs scale to realistic vision tasks and perform well on OOD detection, the practicality of current methods is undermined by poor calibration under distributional shifts.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

Truly intelligent systems are expected to make critical decisions with incomplete and uncertain data. Active feature acquisition (AFA), where features are sequentially acquired to improve the prediction, is a step towards this goal. However, current AFA models all deal with a small set of candidate features and have difficulty scaling to a large feature space. Moreover, they are ignorant about the valid domains where they can predict confidently, thus they can be vulnerable to out-of-distribution (OOD) inputs. In order to remedy these deficiencies and bring AFA models closer to practical use, we propose several techniques to advance the current AFA approaches. Our framework can easily handle a large number of features using a hierarchical acquisition policy and is more robust to OOD inputs with the help of an OOD detector for partially observed data. Extensive experiments demonstrate the efficacy of our framework over strong baselines.

Gaussian process upper confidence bound (GP-UCB) is a theoretically promising approach for black-box optimization; however, the confidence parameter beta is considerably large in the theorem and chosen heuristically in practice. Then, randomized GP-UCB (RGP-UCB) uses a randomized confidence parameter, which follows the Gamma distribution, to mitigate the impact of manually specifying beta. This study first generalizes the regret analysis of RGP-UCB to a wider class of distributions, including the Gamma distribution. Furthermore, we propose improved RGP-UCB (IRGP-UCB) based on a two-parameter exponential distribution, which achieves tighter Bayesian regret bounds. IRGP-UCB does not require an increase in the confidence parameter in terms of the number of iterations, which avoids over-exploration in the later iterations. Finally, we demonstrate the effectiveness of IRGP-UCB through extensive experiments.

Not all data in a typical training set help with generalization; some samples can be overly ambiguous or outrightly mislabeled. This paper introduces a new method to identify such samples and mitigate their impact when training neural networks. At the heart of our algorithm is the Area Under the Margin (AUM) statistic, which exploits differences in the training dynamics of clean and mislabeled samples. A simple procedure - adding an extra class populated with purposefully mislabeled threshold samples - learns a AUM upper bound that isolates mislabeled data. This approach consistently improves upon prior work on synthetic and real-world datasets. On the WebVision50 classification task our method removes 17% of training data, yielding a 1.6% (absolute) improvement in test error. On CIFAR100 removing 13% of the data leads to a 1.2% drop in error.

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.

Despite the impressive performance of deep networks in vision, language, and healthcare, unpredictable behaviors on samples from the distribution different than the training distribution cause severe problems in deployment. For better reliability of neural-network-based classifiers, we define a new task, natural attribute-based shift (NAS) detection, to detect the samples shifted from the training distribution by some natural attribute such as age of subjects or brightness of images. Using the natural attributes present in existing datasets, we introduce benchmark datasets in vision, language, and medical for NAS detection. Further, we conduct an extensive evaluation of prior representative out-of-distribution (OOD) detection methods on NAS datasets and observe an inconsistency in their performance. To understand this, we provide an analysis on the relationship between the location of NAS samples in the feature space and the performance of distance- and confidence-based OOD detection methods. Based on the analysis, we split NAS samples into three categories and further suggest a simple modification to the training objective to obtain an improved OOD detection method that is capable of detecting samples from all NAS categories.

Despite excellent performance on stationary test sets, deep neural networks (DNNs) can fail to generalize to out-of-distribution (OoD) inputs, including natural, non-adversarial ones, which are common in real-world settings. In this paper, we present a framework for discovering DNN failures that harnesses 3D renderers and 3D models. That is, we estimate the parameters of a 3D renderer that cause a target DNN to misbehave in response to the rendered image. Using our framework and a self-assembled dataset of 3D objects, we investigate the vulnerability of DNNs to OoD poses of well-known objects in ImageNet. For objects that are readily recognized by DNNs in their canonical poses, DNNs incorrectly classify 97% of their pose space. In addition, DNNs are highly sensitive to slight pose perturbations. Importantly, adversarial poses transfer across models and datasets. We find that 99.9% and 99.4% of the poses misclassified by Inception-v3 also transfer to the AlexNet and ResNet-50 image classifiers trained on the same ImageNet dataset, respectively, and 75.5% transfer to the YOLOv3 object detector trained on MS COCO.

Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. We consider general regression settings with covariates and a potentially corrupted response whose observed values may contain errors. By accounting for various uncertainties, we introduced veracity scores that distinguish between genuine errors and natural data fluctuations, conditioned on the available covariate information in the dataset. We propose a simple yet efficient filtering procedure for eliminating potential errors, and establish theoretical guarantees for our method. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

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.

Ensuring the reliability and safety of automated decision-making is crucial. It is well-known that data distribution shifts in machine learning can produce unreliable outcomes. This paper proposes a new approach for measuring the reliability of predictions under distribution shifts. We analyze how the outputs of a trained neural network change using clustering to measure distances between outputs and class centroids. We propose this distance as a metric to evaluate the confidence of predictions under distribution shifts. We assign each prediction to a cluster with centroid representing the mean softmax output for all correct predictions of a given class. We then define a safety threshold for a class as the smallest distance from an incorrect prediction to the given class centroid. We evaluate the approach on the MNIST and CIFAR-10 datasets using a Convolutional Neural Network and a Vision Transformer, respectively. The results show that our approach is consistent across these data sets and network models, and indicate that the proposed metric can offer an efficient way of determining when automated predictions are acceptable and when they should be deferred to human operators given a distribution shift.

Recent work have demonstrated that robustness (to "corruption") can be at odds with generalization. Adversarial training, for instance, aims to reduce the problematic susceptibility of modern neural networks to small data perturbations. Surprisingly, overfitting is a major concern in adversarial training despite being mostly absent in standard training. We provide here theoretical evidence for this peculiar "robust overfitting" phenomenon. Subsequently, we advance a novel distributionally robust loss function bridging robustness and generalization. We demonstrate both theoretically as well as empirically the loss to enjoy a certified level of robustness against two common types of corruption--data evasion and poisoning attacks--while ensuring guaranteed generalization. We show through careful numerical experiments that our resulting holistic robust (HR) training procedure yields SOTA performance. Finally, we indicate that HR training can be interpreted as a direct extension of adversarial training and comes with a negligible additional computational burden. A ready-to-use python library implementing our algorithm is available at https://github.com/RyanLucas3/HR_Neural_Networks.

We introduce OpenRAND, a C++17 library aimed at facilitating reproducible scientific research through the generation of statistically robust and yet replicable random numbers. OpenRAND accommodates single and multi-threaded applications on CPUs and GPUs and offers a simplified, user-friendly API that complies with the C++ standard's random number engine interface. It is portable: it functions seamlessly as a lightweight, header-only library, making it adaptable to a wide spectrum of software and hardware platforms. It is statistically robust: a suite of built-in tests ensures no pattern exists within single or multiple streams. Despite the simplicity and portability, it is remarkably performant-matching and sometimes even outperforming native libraries by a significant margin. Our tests, including a Brownian walk simulation, affirm its reproducibility and highlight its computational efficiency, outperforming CUDA's cuRAND by up to 1.8 times.

Zero-shot models like CLIP are often fine-tuned on a target dataset to improve its accuracy further, but this can compromise out-of-distribution (OOD) robustness. Robust Fine-Tuning (RFT )~wortsman2021robust, which interpolates between the zero-shot and fine-tuned models, has been proposed to address this issue. However, understanding when RFT actually improves OOD error remains limited. In this work, we empirically investigate the robustness of RFT in CLIP models, with a focus on the sharpness of the CLIP model during interpolation. First, we demonstrate that while sharpness may not serve as a reliable indicator for predicting the generalization of modern architectures like CLIP on OOD data, this challenges the conventional belief in the generalization benefits of flat minima in foundation models. However, by examining the role of the straggler layer phenomenon, we show that, unlike overall sharpness, the layer-wise sharpness of straggler layers can reliably capture the generalization performance of interpolated CLIP models on OOD data. Our extensive experiments reveal that layer-wise sharpness correlates with generalization in OOD accuracy for RFT. Furthermore, we demonstrate that by inducing sparsity in the straggler layers, we can mitigate the failure mode phenomenon in RFT. To the best of our knowledge, this is the first work to study the role of sharpness in the success of interpolation in the weight space of CLIP foundation models. Our code is available at https://github.com/alirezaabdollahpour/CLIP_Mode_Connectivity.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

Unsupervised out-of-distribution detection (OOD) seeks to identify out-of-domain data by learning only from unlabeled in-domain data. We present a novel approach for this task - Lift, Map, Detect (LMD) - that leverages recent advancement in diffusion models. Diffusion models are one type of generative models. At their core, they learn an iterative denoising process that gradually maps a noisy image closer to their training manifolds. LMD leverages this intuition for OOD detection. Specifically, LMD lifts an image off its original manifold by corrupting it, and maps it towards the in-domain manifold with a diffusion model. For an out-of-domain image, the mapped image would have a large distance away from its original manifold, and LMD would identify it as OOD accordingly. We show through extensive experiments that LMD achieves competitive performance across a broad variety of datasets.

Autoencoders were widely used in many machine learning tasks thanks to their strong learning ability which has drawn great interest among researchers in the field of outlier detection. However, conventional autoencoder-based methods lacked considerations in two aspects. This limited their performance in outlier detection. First, the mean squared error used in conventional autoencoders ignored the judgment uncertainty of the autoencoder, which limited their representation ability. Second, autoencoders suffered from the abnormal reconstruction problem: some outliers can be unexpectedly reconstructed well, making them difficult to identify from the inliers. To mitigate the aforementioned issues, two novel methods were proposed in this paper. First, a novel loss function named Probabilistic Reconstruction Error (PRE) was constructed to factor in both reconstruction bias and judgment uncertainty. To further control the trade-off of these two factors, two weights were introduced in PRE producing Adjustable Probabilistic Reconstruction Error (APRE), which benefited the outlier detection in different applications. Second, a conceptually new outlier scoring method based on mean-shift (MSS) was proposed to reduce the false inliers caused by the autoencoder. Experiments on 32 real-world outlier detection datasets proved the effectiveness of the proposed methods. The combination of the proposed methods achieved 41% of the relative performance improvement compared to the best baseline. The MSS improved the performance of multiple autoencoder-based outlier detectors by an average of 20%. The proposed two methods have the potential to advance autoencoder's development in outlier detection. The code is available on www.OutlierNet.com for reproducibility.

Meta-learning has emerged as an effective methodology to model several real-world tasks and problems due to its extraordinary effectiveness in the low-data regime. There are many scenarios ranging from the classification of rare diseases to language modelling of uncommon languages where the availability of large datasets is rare. Similarly, for more broader scenarios like self-driving, an autonomous vehicle needs to be trained to handle every situation well. This requires training the ML model on a variety of tasks with good quality data. But often times, we find that the data distribution across various tasks is skewed, i.e.the data follows a long-tail distribution. This leads to the model performing well on some tasks and not performing so well on others leading to model robustness issues. Meta-learning has recently emerged as a potential learning paradigm which can effectively learn from one task and generalize that learning to unseen tasks. In this study, we aim to exploit external knowledge of task relations to improve training stability via effective mini-batching of tasks. We hypothesize that selecting a diverse set of tasks in a mini-batch will lead to a better estimate of the full gradient and hence will lead to a reduction of noise in training.

The problem of estimating an unknown discrete distribution from its samples is a fundamental tenet of statistical learning. Over the past decade, it attracted significant research effort and has been solved for a variety of divergence measures. Surprisingly, an equally important problem, estimating an unknown Markov chain from its samples, is still far from understood. We consider two problems related to the min-max risk (expected loss) of estimating an unknown k-state Markov chain from its n sequential samples: predicting the conditional distribution of the next sample with respect to the KL-divergence, and estimating the transition matrix with respect to a natural loss induced by KL or a more general f-divergence measure. For the first measure, we determine the min-max prediction risk to within a linear factor in the alphabet size, showing it is Omega(kloglog n / n) and O(k^2loglog n / n). For the second, if the transition probabilities can be arbitrarily small, then only trivial uniform risk upper bounds can be derived. We therefore consider transition probabilities that are bounded away from zero, and resolve the problem for essentially all sufficiently smooth f-divergences, including KL-, L_2-, Chi-squared, Hellinger, and Alpha-divergences.

Semi-supervised learning (SSL) aims to leverage massive unlabeled data when labels are expensive to obtain. Unfortunately, in many real-world applications, the collected unlabeled data will inevitably contain unseen-class outliers not belonging to any of the labeled classes. To deal with the challenging open-set SSL task, the mainstream methods tend to first detect outliers and then filter them out. However, we observe a surprising fact that such approach could result in more severe performance degradation when labels are extremely scarce, as the unreliable outlier detector may wrongly exclude a considerable portion of valuable inliers. To tackle with this issue, we introduce a novel open-set SSL framework, IOMatch, which can jointly utilize inliers and outliers, even when it is difficult to distinguish exactly between them. Specifically, we propose to employ a multi-binary classifier in combination with the standard closed-set classifier for producing unified open-set classification targets, which regard all outliers as a single new class. By adopting these targets as open-set pseudo-labels, we optimize an open-set classifier with all unlabeled samples including both inliers and outliers. Extensive experiments have shown that IOMatch significantly outperforms the baseline methods across different benchmark datasets and different settings despite its remarkable simplicity. Our code and models are available at https://github.com/nukezil/IOMatch.

Robustness to natural distribution shifts has seen remarkable progress thanks to recent pre-training strategies combined with better fine-tuning methods. However, such fine-tuning assumes access to large amounts of labelled data, and the extent to which the observations hold when the amount of training data is not as high remains unknown. We address this gap by performing the first in-depth study of robustness to various natural distribution shifts in different low-shot regimes: spanning datasets, architectures, pre-trained initializations, and state-of-the-art robustness interventions. Most importantly, we find that there is no single model of choice that is often more robust than others, and existing interventions can fail to improve robustness on some datasets even if they do so in the full-shot regime. We hope that our work will motivate the community to focus on this problem of practical importance.

The high computational costs of large language models (LLMs) have led to a flurry of research on LLM compression, via methods such as quantization, sparsification, or structured pruning. A new frontier in this area is given by dynamic, non-uniform compression methods, which adjust the compression levels (e.g., sparsity) per-block or even per-layer in order to minimize accuracy loss, while guaranteeing a global compression threshold. Yet, current methods rely on heuristics for identifying the "importance" of a given layer towards the loss, based on assumptions such as error monotonicity, i.e. that the end-to-end model compression error is proportional to the sum of layer-wise errors. In this paper, we revisit this area, and propose a new and general approach for dynamic compression that is provably optimal in a given input range. We begin from the motivating observation that, in general, error monotonicity does not hold for LLMs: compressed models with lower sum of per-layer errors can perform worse than models with higher error sums. To address this, we propose a new general evolutionary framework for dynamic LLM compression called EvoPress, which has provable convergence, and low sample and evaluation complexity. We show that these theoretical guarantees lead to highly competitive practical performance for dynamic compression of Llama, Mistral and Phi models. Via EvoPress, we set new state-of-the-art results across all compression approaches: structural pruning (block/layer dropping), unstructured sparsity, as well as quantization with dynamic bitwidths. Our code is available at https://github.com/IST-DASLab/EvoPress.

Typical neural network trainings have substantial variance in test-set performance between repeated runs, impeding hyperparameter comparison and training reproducibility. We present the following results towards understanding this variation. (1) Despite having significant variance on their test-sets, we demonstrate that standard CIFAR-10 and ImageNet trainings have very little variance in their performance on the test-distributions from which those test-sets are sampled, suggesting that variance is less of a practical issue than previously thought. (2) We present a simplifying statistical assumption which closely approximates the structure of the test-set accuracy distribution. (3) We argue that test-set variance is inevitable in the following two senses. First, we show that variance is largely caused by high sensitivity of the training process to initial conditions, rather than by specific sources of randomness like the data order and augmentations. Second, we prove that variance is unavoidable given the observation that ensembles of trained networks are well-calibrated. (4) We conduct preliminary studies of distribution-shift, fine-tuning, data augmentation and learning rate through the lens of variance between runs.

In this paper we argue for the fundamental importance of the value distribution: the distribution of the random return received by a reinforcement learning agent. This is in contrast to the common approach to reinforcement learning which models the expectation of this return, or value. Although there is an established body of literature studying the value distribution, thus far it has always been used for a specific purpose such as implementing risk-aware behaviour. We begin with theoretical results in both the policy evaluation and control settings, exposing a significant distributional instability in the latter. We then use the distributional perspective to design a new algorithm which applies Bellman's equation to the learning of approximate value distributions. We evaluate our algorithm using the suite of games from the Arcade Learning Environment. We obtain both state-of-the-art results and anecdotal evidence demonstrating the importance of the value distribution in approximate reinforcement learning. Finally, we combine theoretical and empirical evidence to highlight the ways in which the value distribution impacts learning in the approximate setting.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

Models trained on different datasets can be merged by a weighted-averaging of their parameters, but why does it work and when can it fail? Here, we connect the inaccuracy of weighted-averaging to mismatches in the gradients and propose a new uncertainty-based scheme to improve the performance by reducing the mismatch. The connection also reveals implicit assumptions in other schemes such as averaging, task arithmetic, and Fisher-weighted averaging. Our new method gives consistent improvements for large language models and vision transformers, both in terms of performance and robustness to hyperparameters.

It is important to detect anomalous inputs when deploying machine learning systems. The use of larger and more complex inputs in deep learning magnifies the difficulty of distinguishing between anomalous and in-distribution examples. At the same time, diverse image and text data are available in enormous quantities. We propose leveraging these data to improve deep anomaly detection by training anomaly detectors against an auxiliary dataset of outliers, an approach we call Outlier Exposure (OE). This enables anomaly detectors to generalize and detect unseen anomalies. In extensive experiments on natural language processing and small- and large-scale vision tasks, we find that Outlier Exposure significantly improves detection performance. We also observe that cutting-edge generative models trained on CIFAR-10 may assign higher likelihoods to SVHN images than to CIFAR-10 images; we use OE to mitigate this issue. We also analyze the flexibility and robustness of Outlier Exposure, and identify characteristics of the auxiliary dataset that improve performance.

The paper studies the linear model for Bitcoin price which includes regression features based on Bitcoin currency statistics, mining processes, Google search trends, Wikipedia pages visits. The pattern of deviation of regression model prediction from real prices is simpler comparing to price time series. It is assumed that this pattern can be predicted by an experienced expert. In such a way, using the combination of the regression model and expert correction, one can receive better results than with either regression model or expert opinion only. It is shown that Bayesian approach makes it possible to utilize the probabilistic approach using distributions with fat tails and take into account the outliers in Bitcoin price time series.

Evaluating the performance of machine learning models under distribution shift is challenging, especially when we only have unlabeled data from the shifted (target) domain, along with labeled data from the original (source) domain. Recent work suggests that the notion of disagreement, the degree to which two models trained with different randomness differ on the same input, is a key to tackle this problem. Experimentally, disagreement and prediction error have been shown to be strongly connected, which has been used to estimate model performance. Experiments have led to the discovery of the disagreement-on-the-line phenomenon, whereby the classification error under the target domain is often a linear function of the classification error under the source domain; and whenever this property holds, disagreement under the source and target domain follow the same linear relation. In this work, we develop a theoretical foundation for analyzing disagreement in high-dimensional random features regression; and study under what conditions the disagreement-on-the-line phenomenon occurs in our setting. Experiments on CIFAR-10-C, Tiny ImageNet-C, and Camelyon17 are consistent with our theory and support the universality of the theoretical findings.

We consider the distributionally robust optimization (DRO) problem with spectral risk-based uncertainty set and f-divergence penalty. This formulation includes common risk-sensitive learning objectives such as regularized condition value-at-risk (CVaR) and average top-k loss. We present Prospect, a stochastic gradient-based algorithm that only requires tuning a single learning rate hyperparameter, and prove that it enjoys linear convergence for smooth regularized losses. This contrasts with previous algorithms that either require tuning multiple hyperparameters or potentially fail to converge due to biased gradient estimates or inadequate regularization. Empirically, we show that Prospect can converge 2-3times faster than baselines such as stochastic gradient and stochastic saddle-point methods on distribution shift and fairness benchmarks spanning tabular, vision, and language domains.

Quantization for deep neural networks (DNNs) is the process of mapping the parameter values of DNNs from original data types to other data types of lower precision to reduce model sizes and make inference faster. Quantization often maps different original values to a single quantized value because the range of the original values is larger than the range of the quantized values. This leads to the degradation of the accuracy of the quantized DNNs. Outliers are a main cause of the degradation of quantization resolution because they enlarge the range of original values. To solve the problem, the percentile method is often used to clip outliers. However, clipping the outliers has another problem of removing the important and strong signals in the DNNs. This paper proposes SplitQuant to keep the outliers and improve the quantization resolution at the same time. SplitQuant narrows down the range of the original values and mitigates the effect of outliers by splitting each quantizable layer into three mathematically equivalent layers and applies different scaling factors. Especially, weights and biases are clustered into lower, middle and upper clusters for optimized split. By preprocessing DNNs with SplitQuant, quantization algorithms can achieve better results. SplitQuant was applied on two BERT-Tiny models and improved the accuracy of INT2 quantization by 3.3%p and 2.1%p, achieving accuracies comparable to those of the original FP32 models.

This paper studies Kernel density estimation for a high-dimensional distribution rho(x). Traditional approaches have focused on the limit of large number of data points n and fixed dimension d. We analyze instead the regime where both the number n of data points y_i and their dimensionality d grow with a fixed ratio alpha=(log n)/d. Our study reveals three distinct statistical regimes for the kernel-based estimate of the density hat rho_h^{D}(x)=1{n h^d}sum_{i=1}^n Kleft(x-y_i{h}right), depending on the bandwidth h: a classical regime for large bandwidth where the Central Limit Theorem (CLT) holds, which is akin to the one found in traditional approaches. Below a certain value of the bandwidth, h_{CLT}(alpha), we find that the CLT breaks down. The statistics of hat rho_h^{D}(x) for a fixed x drawn from rho(x) is given by a heavy-tailed distribution (an alpha-stable distribution). In particular below a value h_G(alpha), we find that hat rho_h^{D}(x) is governed by extreme value statistics: only a few points in the database matter and give the dominant contribution to the density estimator. We provide a detailed analysis for high-dimensional multivariate Gaussian data. We show that the optimal bandwidth threshold based on Kullback-Leibler divergence lies in the new statistical regime identified in this paper. Our findings reveal limitations of classical approaches, show the relevance of these new statistical regimes, and offer new insights for Kernel density estimation in high-dimensional settings.

Bessel functions are critical in scientific computing for applications such as machine learning, protein structure modeling, and robotics. However, currently, available routines lack precision or fail for certain input ranges, such as when the order v is large, and GPU-specific implementations are limited. We address the precision limitations of current numerical implementations while dramatically improving the runtime. We propose two novel algorithms for computing the logarithm of modified Bessel functions of the first and second kinds by computing intermediate values on a logarithmic scale. Our algorithms are robust and never have issues with underflows or overflows while having relative errors on the order of machine precision, even for inputs where existing libraries fail. In C++/CUDA, our algorithms have median and maximum speedups of 45x and 6150x for GPU and 17x and 3403x for CPU, respectively, over the ranges of inputs and third-party libraries tested. Compared to SciPy, the algorithms have median and maximum speedups of 77x and 300x for GPU and 35x and 98x for CPU, respectively, over the tested inputs. The ability to robustly compute a solution and the low relative errors allow us to fit von Mises-Fisher, vMF, distributions to high-dimensional neural network features. This is, e.g., relevant for uncertainty quantification in metric learning. We obtain image feature data by processing CIFAR10 training images with the convolutional layers of a pre-trained ResNet50. We successfully fit vMF distributions to 2048-, 8192-, and 32768-dimensional image feature data using our algorithms. Our approach provides fast and accurate results while existing implementations in SciPy and mpmath fail to fit successfully. Our approach is readily implementable on GPUs, and we provide a fast open-source implementation alongside this paper.

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.

Real-world machine learning deployments are characterized by mismatches between the source (training) and target (test) distributions that may cause performance drops. In this work, we investigate methods for predicting the target domain accuracy using only labeled source data and unlabeled target data. We propose Average Thresholded Confidence (ATC), a practical method that learns a threshold on the model's confidence, predicting accuracy as the fraction of unlabeled examples for which model confidence exceeds that threshold. ATC outperforms previous methods across several model architectures, types of distribution shifts (e.g., due to synthetic corruptions, dataset reproduction, or novel subpopulations), and datasets (Wilds, ImageNet, Breeds, CIFAR, and MNIST). In our experiments, ATC estimates target performance 2-4times more accurately than prior methods. We also explore the theoretical foundations of the problem, proving that, in general, identifying the accuracy is just as hard as identifying the optimal predictor and thus, the efficacy of any method rests upon (perhaps unstated) assumptions on the nature of the shift. Finally, analyzing our method on some toy distributions, we provide insights concerning when it works. Code is available at https://github.com/saurabhgarg1996/ATC_code/.

Deep learning has recently achieved initial success in program analysis tasks such as bug detection. Lacking real bugs, most existing works construct training and test data by injecting synthetic bugs into correct programs. Despite achieving high test accuracy (e.g., 90%), the resulting bug detectors are found to be surprisingly unusable in practice, i.e., <10% precision when used to scan real software repositories. In this work, we argue that this massive performance difference is caused by a distribution shift, i.e., a fundamental mismatch between the real bug distribution and the synthetic bug distribution used to train and evaluate the detectors. To address this key challenge, we propose to train a bug detector in two phases, first on a synthetic bug distribution to adapt the model to the bug detection domain, and then on a real bug distribution to drive the model towards the real distribution. During these two phases, we leverage a multi-task hierarchy, focal loss, and contrastive learning to further boost performance. We evaluate our approach extensively on three widely studied bug types, for which we construct new datasets carefully designed to capture the real bug distribution. The results demonstrate that our approach is practically effective and successfully mitigates the distribution shift: our learned detectors are highly performant on both our test set and the latest version of open source repositories. Our code, datasets, and models are publicly available at https://github.com/eth-sri/learning-real-bug-detector.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

Fine-tuning is becoming widely used for leveraging the power of pre-trained foundation models in new downstream tasks. While there are many successes of fine-tuning on various tasks, recent studies have observed challenges in the generalization of fine-tuned models to unseen distributions (i.e., out-of-distribution; OOD). To improve OOD generalization, some previous studies identify the limitations of fine-tuning data and regulate fine-tuning to preserve the general representation learned from pre-training data. However, potential limitations in the pre-training data and models are often ignored. In this paper, we contend that overly relying on the pre-trained representation may hinder fine-tuning from learning essential representations for downstream tasks and thus hurt its OOD generalization. It can be especially catastrophic when new tasks are from different (sub)domains compared to pre-training data. To address the issues in both pre-training and fine-tuning data, we propose a novel generalizable fine-tuning method LEVI (Layer-wise Ensemble of different VIews), where the pre-trained model is adaptively ensembled layer-wise with a small task-specific model, while preserving its efficiencies. By combining two complementing models, LEVI effectively suppresses problematic features in both the fine-tuning data and pre-trained model and preserves useful features for new tasks. Broad experiments with large language and vision models show that LEVI greatly improves fine-tuning generalization via emphasizing different views from fine-tuning data and pre-trained features.

We develop tools for explicitly constructing categories enriched over generating data and that compose via ordinary scalar and matrix arithmetic arithmetic operations. We characterize meaningful size maps, weightings, and magnitude that reveal features analogous to outliers that these same notions have previously been shown to reveal in the context of metric spaces. Throughout, we provide examples of such "outlier detection" relevant to the analysis of computer programs, neural networks, cyber-physical systems, and networks of communications channels.

Modern deep learning models have the ability to generate high-dimensional vectors whose similarity reflects semantic resemblance. Thus, similarity search, i.e., the operation of retrieving those vectors in a large collection that are similar to a given query, has become a critical component of a wide range of applications that demand highly accurate and timely answers. In this setting, the high vector dimensionality puts similarity search systems under compute and memory pressure, leading to subpar performance. Additionally, cross-modal retrieval tasks have become increasingly common, e.g., where a user inputs a text query to find the most relevant images for that query. However, these queries often have different distributions than the database embeddings, making it challenging to achieve high accuracy. In this work, we present LeanVec, a framework that combines linear dimensionality reduction with vector quantization to accelerate similarity search on high-dimensional vectors while maintaining accuracy. We present LeanVec variants for in-distribution (ID) and out-of-distribution (OOD) queries. LeanVec-ID yields accuracies on par with those from recently introduced deep learning alternatives whose computational overhead precludes their usage in practice. LeanVec-OOD uses a novel technique for dimensionality reduction that considers the query and database distributions to simultaneously boost the accuracy and the performance of the framework even further (even presenting competitive results when the query and database distributions match). All in all, our extensive and varied experimental results show that LeanVec produces state-of-the-art results, with up to 3.7x improvement in search throughput and up to 4.9x faster index build time over the state of the art.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

Recent studies have shown that higher accuracy on ImageNet usually leads to better robustness against different corruptions. Therefore, in this paper, instead of following the traditional research paradigm that investigates new out-of-distribution corruptions or perturbations deep models may encounter, we conduct model debugging in in-distribution data to explore which object attributes a model may be sensitive to. To achieve this goal, we create a toolkit for object editing with controls of backgrounds, sizes, positions, and directions, and create a rigorous benchmark named ImageNet-E(diting) for evaluating the image classifier robustness in terms of object attributes. With our ImageNet-E, we evaluate the performance of current deep learning models, including both convolutional neural networks and vision transformers. We find that most models are quite sensitive to attribute changes. A small change in the background can lead to an average of 9.23\% drop on top-1 accuracy. We also evaluate some robust models including both adversarially trained models and other robust trained models and find that some models show worse robustness against attribute changes than vanilla models. Based on these findings, we discover ways to enhance attribute robustness with preprocessing, architecture designs, and training strategies. We hope this work can provide some insights to the community and open up a new avenue for research in robust computer vision. The code and dataset are available at https://github.com/alibaba/easyrobust.

Random Sample Consensus (RANSAC) is a fundamental approach for robustly estimating parametric models from noisy data. Existing learning-based RANSAC methods utilize deep learning to enhance the robustness of RANSAC against outliers. However, these approaches are trained and tested on the data generated by the same algorithms, leading to limited generalization to out-of-distribution data during inference. Therefore, in this paper, we introduce a novel diffusion-based paradigm that progressively injects noise into ground-truth data, simulating the noisy conditions for training learning-based RANSAC. To enhance data diversity, we incorporate Monte Carlo sampling into the diffusion paradigm, approximating diverse data distributions by introducing different types of randomness at multiple stages. We evaluate our approach in the context of feature matching through comprehensive experiments on the ScanNet and MegaDepth datasets. The experimental results demonstrate that our Monte Carlo diffusion mechanism significantly improves the generalization ability of learning-based RANSAC. We also develop extensive ablation studies that highlight the effectiveness of key components in our framework.

Uncertainty estimation is an essential and heavily-studied component for the reliable application of semantic segmentation methods. While various studies exist claiming methodological advances on the one hand, and successful application on the other hand, the field is currently hampered by a gap between theory and practice leaving fundamental questions unanswered: Can data-related and model-related uncertainty really be separated in practice? Which components of an uncertainty method are essential for real-world performance? Which uncertainty method works well for which application? In this work, we link this research gap to a lack of systematic and comprehensive evaluation of uncertainty methods. Specifically, we identify three key pitfalls in current literature and present an evaluation framework that bridges the research gap by providing 1) a controlled environment for studying data ambiguities as well as distribution shifts, 2) systematic ablations of relevant method components, and 3) test-beds for the five predominant uncertainty applications: OoD-detection, active learning, failure detection, calibration, and ambiguity modeling. Empirical results on simulated as well as real-world data demonstrate how the proposed framework is able to answer the predominant questions in the field revealing for instance that 1) separation of uncertainty types works on simulated data but does not necessarily translate to real-world data, 2) aggregation of scores is a crucial but currently neglected component of uncertainty methods, 3) While ensembles are performing most robustly across the different downstream tasks and settings, test-time augmentation often constitutes a light-weight alternative. Code is at: https://github.com/IML-DKFZ/values

Conventional uncertainty-aware temporal difference (TD) learning methods often rely on simplistic assumptions, typically including a zero-mean Gaussian distribution for TD errors. Such oversimplification can lead to inaccurate error representations and compromised uncertainty estimation. In this paper, we introduce a novel framework for generalized Gaussian error modeling in deep reinforcement learning, applicable to both discrete and continuous control settings. Our framework enhances the flexibility of error distribution modeling by incorporating additional higher-order moment, particularly kurtosis, thereby improving the estimation and mitigation of data-dependent noise, i.e., aleatoric uncertainty. We examine the influence of the shape parameter of the generalized Gaussian distribution (GGD) on aleatoric uncertainty and provide a closed-form expression that demonstrates an inverse relationship between uncertainty and the shape parameter. Additionally, we propose a theoretically grounded weighting scheme to fully leverage the GGD. To address epistemic uncertainty, we enhance the batch inverse variance weighting by incorporating bias reduction and kurtosis considerations, resulting in improved robustness. Extensive experimental evaluations using policy gradient algorithms demonstrate the consistent efficacy of our method, showcasing significant performance improvements.

Zipf's law appears in many application areas but does not have a closed form expression, which may make its use cumbersome. Since it coincides with the truncated version of the Zeta distribution, in this paper we propose three approximate closed form expressions for the truncated Zeta distribution, which may be employed for Zipf's law as well. The three approximations are based on the replacement of the sum occurring in Zipf's law with an integral, and are named respectively the integral approximation, the average integral approximation, and the trapezoidal approximation. While the first one is shown to be of little use, the trapezoidal approximation exhibits an error which is typically lower than 1\%, but is as low as 0.1\% for the range of values of the Zipf parameter below 1.

A distribution inference attack aims to infer statistical properties of data used to train machine learning models. These attacks are sometimes surprisingly potent, but the factors that impact distribution inference risk are not well understood and demonstrated attacks often rely on strong and unrealistic assumptions such as full knowledge of training environments even in supposedly black-box threat scenarios. To improve understanding of distribution inference risks, we develop a new black-box attack that even outperforms the best known white-box attack in most settings. Using this new attack, we evaluate distribution inference risk while relaxing a variety of assumptions about the adversary's knowledge under black-box access, like known model architectures and label-only access. Finally, we evaluate the effectiveness of previously proposed defenses and introduce new defenses. We find that although noise-based defenses appear to be ineffective, a simple re-sampling defense can be highly effective. Code is available at https://github.com/iamgroot42/dissecting_distribution_inference

State-of-the-art results on image recognition tasks are achieved using over-parameterized learning algorithms that (nearly) perfectly fit the training set and are known to fit well even random labels. This tendency to memorize the labels of the training data is not explained by existing theoretical analyses. Memorization of the training data also presents significant privacy risks when the training data contains sensitive personal information and thus it is important to understand whether such memorization is necessary for accurate learning. We provide the first conceptual explanation and a theoretical model for this phenomenon. Specifically, we demonstrate that for natural data distributions memorization of labels is necessary for achieving close-to-optimal generalization error. Crucially, even labels of outliers and noisy labels need to be memorized. The model is motivated and supported by the results of several recent empirical works. In our model, data is sampled from a mixture of subpopulations and our results show that memorization is necessary whenever the distribution of subpopulation frequencies is long-tailed. Image and text data is known to be long-tailed and therefore our results establish a formal link between these empirical phenomena. Our results allow to quantify the cost of limiting memorization in learning and explain the disparate effects that privacy and model compression have on different subgroups.

Test-time adaptation (TTA) aims to address the distribution shift between the training and test data with only unlabeled data at test time. Existing TTA methods often focus on improving recognition performance specifically for test data associated with classes in the training set. However, during the open-world inference process, there are inevitably test data instances from unknown classes, commonly referred to as outliers. This paper pays attention to the problem that conducts both sample recognition and outlier rejection during inference while outliers exist. To address this problem, we propose a new approach called STAble Memory rePlay (STAMP), which performs optimization over a stable memory bank instead of the risky mini-batch. In particular, the memory bank is dynamically updated by selecting low-entropy and label-consistent samples in a class-balanced manner. In addition, we develop a self-weighted entropy minimization strategy that assigns higher weight to low-entropy samples. Extensive results demonstrate that STAMP outperforms existing TTA methods in terms of both recognition and outlier detection performance. The code is released at https://github.com/yuyongcan/STAMP.

Probabilistic circuits (PCs) are models that allow exact and tractable probabilistic inference. In contrast to neural networks, they are often assumed to be well-calibrated and robust to out-of-distribution (OOD) data. In this paper, we show that PCs are in fact not robust to OOD data, i.e., they don't know what they don't know. We then show how this challenge can be overcome by model uncertainty quantification. To this end, we propose tractable dropout inference (TDI), an inference procedure to estimate uncertainty by deriving an analytical solution to Monte Carlo dropout (MCD) through variance propagation. Unlike MCD in neural networks, which comes at the cost of multiple network evaluations, TDI provides tractable sampling-free uncertainty estimates in a single forward pass. TDI improves the robustness of PCs to distribution shift and OOD data, demonstrated through a series of experiments evaluating the classification confidence and uncertainty estimates on real-world data.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods in classification tasks. We introduce the confusion density matrix -- a kernel-based approximation of the misclassification density -- and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.

We address the problem of out-of-distribution (OOD) detection for the task of object detection. We show that residual convolutional layers with batch normalisation produce Sensitivity-Aware FEatures (SAFE) that are consistently powerful for distinguishing in-distribution from out-of-distribution detections. We extract SAFE vectors for every detected object, and train a multilayer perceptron on the surrogate task of distinguishing adversarially perturbed from clean in-distribution examples. This circumvents the need for realistic OOD training data, computationally expensive generative models, or retraining of the base object detector. SAFE outperforms the state-of-the-art OOD object detectors on multiple benchmarks by large margins, e.g. reducing the FPR95 by an absolute 30.6% from 48.3% to 17.7% on the OpenImages dataset.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Fr\'echet Inception Distance (FID) score. Because it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics. Code: https://github.com/clovaai/generative-evaluation-prdc.

Domain generalization (DG) aims to tackle the distribution shift between training domains and unknown target domains. Generating new domains is one of the most effective approaches, yet its performance gain depends on the distribution discrepancy between the generated and target domains. Distributionally robust optimization is promising to tackle distribution discrepancy by exploring domains in an uncertainty set. However, the uncertainty set may be overwhelmingly large, leading to low-confidence prediction in DG. It is because a large uncertainty set could introduce domains containing semantically different factors from training domains. To address this issue, we propose to perform a moderately distributional exploration (MODE) for domain generalization. Specifically, MODE performs distribution exploration in an uncertainty subset that shares the same semantic factors with the training domains. We show that MODE can endow models with provable generalization performance on unknown target domains. The experimental results show that MODE achieves competitive performance compared to state-of-the-art baselines.

This paper explores the scenarios under which an attacker can claim that 'Noise and access to the softmax layer of the model is all you need' to steal the weights of a convolutional neural network whose architecture is already known. We were able to achieve 96% test accuracy using the stolen MNIST model and 82% accuracy using the stolen KMNIST model learned using only i.i.d. Bernoulli noise inputs. We posit that this theft-susceptibility of the weights is indicative of the complexity of the dataset and propose a new metric that captures the same. The goal of this dissemination is to not just showcase how far knowing the architecture can take you in terms of model stealing, but to also draw attention to this rather idiosyncratic weight learnability aspects of CNNs spurred by i.i.d. noise input. We also disseminate some initial results obtained with using the Ising probability distribution in lieu of the i.i.d. Bernoulli distribution.

Overparametrization often helps improve the generalization performance. This paper proposes a dual view of overparametrization suggesting that downsampling may also help generalize. Motivated by this dual view, we characterize two out-of-sample prediction risks of the sketched ridgeless least square estimator in the proportional regime masymp n asymp p, where m is the sketching size, n the sample size, and p the feature dimensionality. Our results reveal the statistical role of downsampling. Specifically, downsampling does not always hurt the generalization performance, and may actually help improve it in some cases. We identify the optimal sketching sizes that minimize the out-of-sample prediction risks, and find that the optimally sketched estimator has stabler risk curves that eliminates the peaks of those for the full-sample estimator. We then propose a practical procedure to empirically identify the optimal sketching size. Finally, we extend our results to cover central limit theorems and misspecified models. Numerical studies strongly support our theory.

Transformer-based large language models (LLMs) have achieved great success with the growing model size. LLMs' size grows by 240times every two years, which outpaces the hardware progress and makes model inference increasingly costly. Model quantization is a promising approach to mitigate the widening gap between LLM size and hardware capacity. However, the existence of outliers, values with significant magnitudes, in LLMs makes existing quantization methods less effective. Prior outlier-aware quantization schemes adopt sparsity encoding techniques to separate outliers from normal values where the process requires global coordination (e.g., a global sparsity coordination list). This incurs complex encoding/decoding hardware logics and an extra orchestration controller for the computation between outlier and normal values. As such, it is not hardware-efficient and hence only achieves sub-optimal quantization benefits. We propose OliVe, an algorithm/architecture co-designed solution that adopts an outlier-victim pair (OVP) quantization and handles outlier values locally with low hardware overheads and high performance gains. The key insight of OliVe is that outliers are important while the normal values next to them are not. Thus those normal values (called victims) can be sacrificed to accommodate outliers. This enables a memory-aligned OVP encoding scheme, which can be efficiently integrated to the existing hardware accelerators like systolic array and tensor core. As a result, OliVe-based accelerator surpasses the existing outlier-aware accelerator, GOBO, by 4.5times speedup and 4.0times energy reduction, respectively, with a superior model accuracy.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

In physics and engineering literature, the distribution of the excursion-above-zero time distribution (exceedance distribution) for a stationary Gaussian process has been approximated by a stationary switching process with independently distributed switching times. The approach matched the covariance of the clipped Gaussian process with the one for the stationary switching process and the distribution of the latter was used as the so-called independent interval approximation (IIA). The approach successfully assessed the persistency exponent for many physically important processes but left an unanswered question when such an approach leads to a mathematically meaningful and proper exceedance distribution. Here we address this question by proposing an alternative matching of the expected values of the clipped Slepian process and the corresponding switched process initiated at the origin. The method has allowed resolving the mathematical correctness of the matching method for a large subclass of the Gaussian processes with monotonic covariance, for which we provide a sufficient condition for the validity of the IIA. Within this class, the IIA produces a valid distribution for the excursion time and is represented in an explicit stochastic form that connects directly to the covariance of the underlying Gaussian process. We compare the excursion level distributions as well as the corresponding persistency exponents obtained through the IIA method with numerically computed exact distributions, and the simulated distribution for several important Gaussian models. We also argue that for stationary Gaussian processes with a non-monotonic covariance, the IIA fails and should not be used.