Out-Of-Distribution

Large pretrained vision encoders are central to multimodal intelligence, powering applications from on-device vision processing to vision-language models. Since these applications often demand real-time processing of massive visual data, reducing the inference cost of vision encoders is critical. Quantization offers a practical path, but it remains challenging even at 8-bit precision due to so-called outliers. In this work, we propose $\textit{RegCache}$, a training-free algorithm that mitigates outliers in large-scale pretrained vision encoders and serves as a plug-in module that can be applied on top of other quantization methods. RegCache introduces outlier-prone yet semantically meaningless prefix tokens to the vision encoder, which prevent other tokens from having outliers. Notably, we observe that outliers in vision encoders behave differently from those in language models, motivating two technical innovations: middle-layer prefixing and token deletion. Experimental results show that our method consistently improves quantized model performance across various vision encoders, particularly in extremely low-bit regimes (e.g., 4-bit).

The Mamba model has gained significant attention for its computational advantages over Transformer-based models, while achieving comparable performance across a wide range of language tasks. Like Transformers, Mamba exhibits in-context learning (ICL) capabilities, i.e., making predictions for new tasks based on a prompt containing input-label pairs and a query, without requiring fine-tuning. Despite its empirical success, the theoretical understanding of Mamba remains limited, largely due to the nonlinearity introduced by its gating mechanism. To the best of our knowledge, this paper presents the first theoretical analysis of the training dynamics of a one-layer Mamba model, which consists of a linear attention component followed by a nonlinear gating layer, and its ICL generalization on unseen binary classification tasks, even when the prompt includes additive outliers. Our analysis shows that Mamba leverages the linear attention layer to select informative context examples and uses the nonlinear gating layer to suppress the influence of outliers. By establishing and comparing to the analysis of linear Transformers under the same setting, we show that although Mamba may require more training iterations to converge, it maintains accurate predictions even when the proportion of outliers exceeds the threshold that a linear Transformer can tolerate. These theoretical findings are supported by empirical experiments.

While graph-based Android malware classifiers report strong benchmark accuracy of over 94%, their performance sharply decreases up to 45% when exposed to previously unseen variants of known malware families. In this work, we systematically investigate this critical yet overlooked challenge for real-world deployment by introducing a benchmarking suite designed to simulate two prevalent scenarios: MalNet-Tiny-Common for covariate shift, and MalNet-Tiny-Distinct for domain shift. We further identify an inherent limitation of existing benchmarks where input representation is limited to structure-only function call graphs, discarding the semantic signals needed for robust cross-distribution reasoning. To verify this, we propose a semantic enrichment framework that extends raw graph topology with function-level attributes, combining lightweight metadata with LLM-based code embeddings. Empirical evaluations confirm the effectiveness of our data-centric methodology, with which classification performs better under distribution shift compared to model-based approaches, and consistently further enhances robustness when used in conjunction. We release our precomputed datasets alongside an extensible pipeline implementation, laying the groundwork for more resilient malware detection systems in evolving threat environments.

Visuomotor policies trained via behavior cloning are vulnerable to covariate shift, where small deviations from expert trajectories can compound into failure. Common strategies to mitigate this issue involve expanding the training distribution through human-in-the-loop corrections or synthetic data augmentation. However, these approaches are often labor-intensive, rely on strong task assumptions, or compromise the quality of imitation. We introduce Latent Policy Barrier, a framework for robust visuomotor policy learning. Inspired by Control Barrier Functions, LPB treats the latent embeddings of expert demonstrations as an implicit barrier separating safe, in-distribution states from unsafe, out-of-distribution (OOD) ones. Our approach decouples the role of precise expert imitation and OOD recovery into two separate modules: a base diffusion policy solely on expert data, and a dynamics model trained on both expert and suboptimal policy rollout data. At inference time, the dynamics model predicts future latent states and optimizes them to stay within the expert distribution. Both simulated and real-world experiments show that LPB improves both policy robustness and data efficiency, enabling reliable manipulation from limited expert data and without additional human correction or annotation.

Functional data present unique challenges for clustering due to their infinite-dimensional nature and potential sensitivity to outliers. An extension of the OCLUST algorithm to the functional setting is proposed to address these issues. The approach leverages the OCLUST framework, creating a robust method to cluster curves and trim outliers. The methodology is evaluated on both simulated and real-world functional datasets, demonstrating strong performance in clustering and outlier identification.

Discrepancies between clinical diagnoses and omics profiles within a characterized cohort may reflect misdiagnosis, hidden subgroups or prodromal disease states. We propose MLASDO, a tool to detect and characterize such discrepancies before downstream analyses. MLASDO (1) detects outliers using two unsupervised methods, thereby flagging potential poor-quality samples; and (2) identifies and characterizes anomalous samples (ASs), i.e., individuals whose molecular profile resembles the opposite clinical class. We applied MLASDO to the Parkinson's Progression Markers Initiative (PPMI) and Parkinson's Disease Biomarkers Program (PDBP) Parkinson's disease (PD) cohorts. In PPMI, it detected 26 outliers and 12 ASs: 5 anomalous healthy controls (AHCs) and 7 anomalous PD cases (APDs). AHCs exhibited higher cerebrospinal fluid (CSF) A\b{eta}1-42 levels than controls (P < 0.0396), suggesting resistance to cognitive decline. AHC-specific genes were enriched for the MAPK pathway (P<0.0145), implicated in PD pathogenesis. One AHC later received a different neurological disorder, three months after enrollment. In PDBP, it identified 10 outliers and 8 ASs: 2 AHCs and 6 APDs. One AHC exhibited 24 clinical features consistent with a PD-like phenotype, including severe motor impairment. Results are compiled in an interactive report for inspection and querying, highlighting clinically meaningful individuals otherwise overlooked in conventional analyses.

Out-of-Distribution (OoD) detection is vital for the reliability of deep neural networks, the key of which lies in effectively characterizing the disparities between OoD and In-Distribution (InD) data. In this work, such disparities are exploited through a fresh perspective of non-linear feature subspace. That is, a discriminative non-linear subspace is learned from InD features to capture representative patterns of InD, while informative patterns of OoD features cannot be well captured in such a subspace due to their different distribution. Grounded on this perspective, we exploit the deviations of InD and OoD features in such a non-linear subspace for effective OoD detection. To be specific, we leverage the framework of Kernel Principal Component Analysis (KPCA) to attain the discriminative non-linear subspace and deploy the reconstruction error on such subspace to distinguish InD and OoD data. Two challenges emerge: (i) the learning of an effective non-linear subspace, i.e., the selection of kernel function in KPCA, and (ii) the computation of the kernel matrix with large-scale InD data. For the former, we reveal two vital non-linear patterns that closely relate to the InD-OoD disparity, leading to the establishment of a Cosine-Gaussian kernel for constructing the subspace. For the latter, we introduce two techniques to approximate the Cosine-Gaussian kernel with significantly cheap computations. In particular, our approximation is further tailored by incorporating the InD data confidence, which is demonstrated to promote the learning of discriminative subspaces for OoD data. Our study presents new insights into the non-linear feature subspace for OoD detection and contributes practical explorations on the associated kernel design and efficient computations, yielding a KPCA detection method with distinctively improved efficacy and efficiency.

Out-of-distribution (OOD) generalisation through composition requires a system to discover invariant properties from input-output associations and transfer them to novel inputs and unseen tasks. We argue that confirming compositional learning requires more than OOD evaluation alone: one must also verify that the learned features are genuinely compositional and that the system encodes their compositional rules. We demonstrate this through two tasks with clearly defined OOD metrics, generated via composable high-level abstractions, on which three standard architectures (MLP, CNN, Transformer) and an object-centric, slot-based architecture fail to generalise OOD. We pair these tasks with two novel attention-based architectures featuring an interpretable final hidden layer designed to expose whether compositional representations emerge. One architecture carries an engineered inductive bias that enables near-perfect OOD performance on one task. Our results show that even with appropriate biases and near-perfect OOD accuracy, a model can fail to learn the compositional feature structures necessary for systematic generalisation. The interpretable layer reveals that successful OOD performance is driven by task-specific biases rather than the discovery of reusable compositional primitives. These findings indicate that OOD benchmarks alone are insufficient for evaluating compositionality in neural networks.

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions, but ML models struggle to generalize OOD. Currently, no systematic benchmarks exist for molecular OOD prediction tasks. We present $\mathbf{BOOM}$, $\mathbf{b}$enchmarks for $\mathbf{o}$ut-$\mathbf{o}$f-distribution $\mathbf{m}$olecular property predictions: a chemically-informed benchmark for OOD performance on common molecular property prediction tasks. We evaluate over 150 model-task combinations to benchmark deep learning models on OOD performance. Overall, we find that no existing model achieves strong generalization across all tasks: even the top-performing model exhibited an average OOD error 3x higher than in-distribution. Current chemical foundation models do not show strong OOD extrapolation, while models with high inductive bias can perform well on OOD tasks with simple, specific properties. We perform extensive ablation experiments, highlighting how data generation, pre-training, hyperparameter optimization, model architecture, and molecular representation impact OOD performance. Developing models with strong OOD generalization is a new frontier challenge in chemical ML. This open-source benchmark is available at https://github.com/FLASK-LLNL/BOOM

Transformers are the state-of-the-art architecture for large language models, and a key to their scalability is the strategic usage of low-precision arithmetic. We develop a mixed-precision analysis of transformer inference, deriving bounds for the condition numbers and forward error of the architecture's constituent parts. Notably, we compare the numerical stability of LayerNorm and RMSNorm in the massive-outlier regime, tighten the error bound of softmax in the presence of attention sinks, and quantify the impact of its shifted evaluation on the sensitivity to perturbations. Furthermore, we derive novel sequence-length-independent bounds on the local Lipschitz constant of self-attention. Our worst-case error bound for transformer inference suggests that its numerical stability is determined by the interplay between weight magnitude and the growth of the residual stream. Crucially, and as validated by experiments with GPT-2, our analysis establishes that the scaling of residual-projection weights preserves the propagation of the relative rounding error unless it forces a qualitative transition in the dynamics of the residual stream.

Out-of-Distribution (OoD) detection aims to justify whether a given sample is from the training distribution of the classifier-under-protection, i.e., In-Distribution (InD), or from an unknown out distribution. Recent researches have leveraged Diffusion Models (DMs) for OoD detection due to their powerful distribution modeling capability. Given an input image, an InD-pretrained DM produces a corresponding InD-aligned counterpart, which serves as a generative reference for comparison. However, existing DM-based methods typically assess this underlying discrepancy through visual-level distances in the raw image space, which may be misaligned with the distributional discrepancy relevant to OoD detection. In this work, we investigate the fundamentals of discrepancy assessment in DM-based OoD detection, asking how the discrepancy between an input and its DM-generated counterpart should be formulated, and in which representation spaces and with which metrics it should be measured. To this end, we propose to assess the discrepancy in a classifier-relative manner by exploiting the representation spaces of the classifier-under-protection, whose training on InD data encodes rich task-relevant InD knowledge. In particular, we quantify two types of discrepancy: feature-level covariate discrepancy in deep feature representations and logit-level concept discrepancy in output logits, enabling effective differentiation between InD and OoD samples. Moreover, a subspace-based strategy is devised to refine representations of the DM generation to promote discrepancy assessment. Together, these designs form our novel detection framework, namely DDR. Extensive experiments on the challenging large-scale ImageNet-1K dataset demonstrate the superior detection performance of DDR over both DM-based and non-DM-based methods.

We present four new mathematical methods, two exact and two approximate, along with open-source software, to compute the cdf, pdf and inverse cdf of the generalized chi-square distribution. Some methods are geared for speed, while others are designed to be accurate far into the tails, using which we can also measure large values of the discriminability index $d'$ between multivariate normal distributions. We compare the accuracy and speed of these and previous methods, characterize their advantages and limitations, and identify the best methods to use in different cases.

Credit scoring has been catalogued by the European Commission and the Executive Office of the US President as a high-risk classification task, in light of the potential harms of making loan approval decisions based on models that would be biased against certain groups. To address this concern, recent credit scoring research has considered a range of fairness-enhancing techniques put forward by the machine learning community to reduce bias and unfair treatment in classification systems. While the definition of fairness or the approach they follow to impose it may vary, most of these techniques, however, disregard the robustness of the results. This can create situations where unfair treatment is effectively corrected in the training set, but when producing out-of-distribution classifications, unfair treatment is incurred again. Instead, in this paper, we will investigate how to apply Distributionally Robust Optimisation (DRO) methods to credit scoring, thereby empirically evaluating how they perform in terms of fairness, ability to classify correctly, and the robustness of the solution against changes in the marginal proportions. In so doing, we find DRO methods to provide a substantial improvement in terms of fairness, with almost no loss in predictive performance. These results thus indicate that DRO can improve fairness in credit scoring, provided that further advances are made in efficiently implementing these systems. In addition, our analysis suggests that many of the commonly used fairness metrics are not ideally suited to the credit scoring setting, as they evaluate performance at a single classification threshold.

Matrix-variate distributions are a relatively recent addition to the model-based clustering literature, thereby making it possible to analyze data in matrix form with complex structure such as images and time series. Due to its recent appearance, there is limited literature on matrix-variate data, with even less on dealing with outliers in these models. An approach for clustering matrix-variate normal data with outliers is discussed. The approach, which uses the distribution of subset log-likelihoods, extends the OCLUST algorithm to matrix-variate normal data and uses an iterative approach to detect and trim outliers.

In out-of-distribution (OOD) detection, fine-tuning with auxiliary outlier data often improves detection performance at the cost of classification accuracy. This trade-off stems from the loss of the original in-distribution (ID) distribution during fine-tuning. To establish a more practical and effective paradigm, we optimize three critical factors: model reminder, data sampling, and representation learning. We propose: (1) Self-Knowledge Distillation (SKD) to mitigate accuracy reduction; (2) Semi-hard Outlier Sampling (SOS) to improve detection efficiency with minimal data; and (3) Outlier-aware Supervised Contrastive Learning (OSCL) to promote ID-OOD separability. Optimizing these factors produces cumulative gains, boosting both OOD detection performance and classification accuracy. Our framework outperforms existing methods across diverse benchmarks, particularly in long-tailed scenarios, providing a robust baseline for real-world OOD detection.