Out-Of-Distribution

We study quantile regression in an extrapolation regime where the covariate takes unusually large values. Under regular variation assumptions, extreme observations can be effectively characterized through their angular components, enabling learning strategies that focus on the angle of the most extreme observations. This approach is formalized through the minimization of an asymptotic conditional risk that localizes learning in the tail of the covariate distribution. We propose a novel Support Vector Machine (SVM) framework for extreme quantile regression, leveraging reproducing kernel Hilbert spaces to handle high-dimensional and nonlinear settings. Our method also accommodates unbounded response variables and avoids restrictive transformations. We establish finite-sample learning guarantees under mild regularity assumptions. The proposed framework unifies ideas from statistical learning and multivariate extremes, providing a tractable and theoretically grounded approach to extrapolation. We complement our theoretical findings with an empirical study on river flow data from the Danube, demonstrating the practical relevance of our methods.

Diffusion models have shown promising performance as data-driven priors for computational imaging, as well as some capacity to detect out-of-distribution (OOD) images. However, existing approaches to OOD detection often require some knowledge of the shifted distribution, fail to detect subtle or localized distribution shifts, and operate on full images, rather than the indirect measurements available in inverse problems. We propose an OOD detection metric based on the Kullback-Leibler divergence between the diffusion prior and the posterior distribution, that (i) does not require any calibration data or knowledge of the shifted distribution, and (ii) can detect whole images as OOD as well as localize OOD patches within an image. Experimentally, we show that this metric can detect subtle yet semantically meaningful distribution shifts, such as the shift from healthy liver CT scans to those with tumors, and generalizes across different types of diffusion models, datasets, and inverse problems. Our code can be found at https://github.com/voilalab/KLIP.

Sparse autoencoders (SAEs) decompose neural network activations into interpretable features, but many learned features never activate, a problem called feature death that wastes dictionary capacity and can reintroduce superposition. Death rates vary dramatically between models: near-zero on GPT-2, over 70% on AlphaFold3 with identical configurations. We find that dimension-level activation outliers (dimensions whose mean magnitude is large relative to per-token variation) cause this by shifting pre-activations at initialization based on each feature's alignment with the activation mean. Features anti-aligned with the mean receive permanently negative pre-activations and never fire. We formalize outlier severity as $γ= \|μ\|/\|σ\|$; it predicts initial death rates (Spearman $ρ= 0.89$ for dead-by-TopK, $0.82$ for dead-by-ReLU) across 454 model-layer combinations spanning language, vision, protein, and genomic models. Dead features can revive during training, but recovery requires the SAE bias to learn the activation mean, a process that is prohibitively slow at high $γ$. Mean-centering (subtracting the activation mean) sidesteps this and eliminates outlier-induced death across all tested models, confirming the mechanism and providing a principled basis for when and why this preprocessing step is necessary.

Out-of-distribution (OOD) detection for time-series data remains comparatively underexplored compared to vision and language, with a limited principled understanding of how supervised time-series representations can be leveraged for reliable detection under distributional shifts. This work formulates time-series OOD detection as representation learning with hyperspherical embeddings, where class-conditional structure is induced by a von Mises-Fisher (vMF) likelihood-based objective on the unit sphere. The learned representation combines time- and frequency-domain views of the input signal via domain-specific encoders, integrating them into a joint embedding space for OOD detection. Detection uses distance-based scores over the learned embeddings, including k-nearest neighbors (k-NN) and Mahalanobis scores. We evaluate the approach at scale on the complete UCR and UEA time-series archives under a cross-dataset protocol. Empirical results show consistent improvements under both k-NN and Mahalanobis scoring over strong contrastive learning and post-hoc baselines in the same setting. Code is available at https://github.com/tiiuae/hypertf-time-series-ood.

Large Vision-Language Models have achieved unprecedented success in zero-shot recognition by aligning visual features with broad semantic concepts. However, this semantic abstraction creates a critical vulnerability in open-world deployment: the Hubris of Semantics'', where models force-fit unknown anomalies into known categories with high confidence due to the lack of explicit negative knowledge. To address this \textit{Open-World Trustworthiness Paradox}, we propose \textbf{Immuno-VLM}, a bio-inspired framework that adapts the biological principle of \textbf{Immunological Negative Selection} to high-dimensional latent spaces. Departing from traditional Open-Set Recognition methods that rely on passive density estimation or inefficient pixel-space outlier generation, Immuno-VLM leverages the generative reasoning of Large Language Models to actively hallucinate Semantic Antibodies'', textual descriptions of near-distribution outliers (e.g., look-alikes, contextual anomalies) that effectively bound the decision space of known classes.Extensive experiments on ImageNet-1K and four challenging OOD benchmarks reveal that Immuno-VLM establishes a new state-of-the-art.

Always-on edge systems must keep learning as conditions change under tight compute budgets and must detect unreliable predictions. Bayesian binary neural networks are attractive in this setting, but mean-field Bernoulli posteriors can saturate on long non-stationary streams, wiping out epistemic uncertainty and freezing plasticity. We propose BiMU, derived from a bounded-memory variational objective that balances stability, plasticity, and forgetting. BiMU combines a data term with controlled relaxation toward the prior and an uncertainty-dependent step size that prevents saturation and sustains informative uncertainty. This non-degenerate posterior enables fully online, buffer-free active querying via Monte Carlo disagreement, reducing label queries and backpropagation updates under imbalance. BiMU sustains learning and strong OOD detection on 1000-tasks Permuted-MNIST, and on OpenLORIS-Object achieves up to 32$\times$ label/update savings at matched accuracy under class imbalance and feature compression.

Supervised Causal Learning (SCL) has shown promise in causal discovery by framing it as a supervised learning problem. However, it suffers from significant out-of-distribution generalization challenges. We reveal three limitations of previous SCL practices: a significant performance gap between synthetic benchmarks and real-world data, fragility to distribution shifts, and failure in compositional generalization, collectively questioning its real-world applicability. To address this, we propose Test-Time Training for Supervised Causal Learning (TTT-SCL), a novel framework that dynamically generates training sets explicitly aligned with any specific test instance. We demonstrate the correlation between TTT-SCL and score-based methods, and design an efficient module for generating training sets based on the classic scoring function. Experiments on synthetic benchmarks, pseudo-real and real-world datasets demonstrate that TTT-SCL significantly outperforms existing SCL and traditional causal discovery methods.

Video Moment Retrieval (VMR) targets to retrieve the specific moment corresponding to a sentence query from an untrimmed video. Although recent works have made remarkable progress in this task, they implicitly are rooted in the closed-set assumption that all the given queries as video-relevant\footnote{In this paper, we treat video-relevant query'' as in-distribution (ID) query'' and video-irrelevant query'' as out-of-distribution (OOD) query''.}. Given an OOD query in open-set scenarios, they still utilize it for wrong retrieval, which might lead to irrecoverable losses in high-risk scenarios, \textit{e.g.}, criminal activity detection. To this end, we creatively explore a brand-new VMR setting termed Open-Set Video Moment Retrieval (OS-VMR), where we should not only retrieve the precise moments based on ID query, but also reject OOD queries. In this paper, we make the first attempt to step toward OS-VMR and propose a novel model \textbf{OpenVMR}, which first distinguishes ID and OOD queries based on the normalizing flow technology, and then conducts moment retrieval based on ID queries. Specifically, we first learn the ID distribution by constructing a normalizing flow, and assume the ID query distribution obeys the multi-variate Gaussian distribution. Then, we introduce an uncertainty score to search the ID-OOD separating boundary. After that, we refine the ID-OOD boundary by pulling together ID query features. Besides, video-query matching and frame-query matching are designed for coarse-grained and fine-grained cross-modal interaction, respectively. Finally, a positive-unlabeled learning module is introduced for moment retrieval. Experimental results on three VMR datasets show the effectiveness of our OpenVMR.

Reliable semantic segmentation for mobile robots requires both accurate dense prediction and robust uncertainty estimation under distribution shift. Strong uncertainty baselines such as Monte Carlo Dropout often require repeated stochastic forward passes and are difficult to deploy on edge platforms. We propose Energy-Aware NECO, a single-pass pixel-wise out-of-distribution (OOD) detector for semantic segmentation. The method combines a centered NECO-style geometric ratio computed from decoder features with a logit-based Energy score. Both components are standardized using statistics fitted on a pure in-distribution validation split and fused through a convex combination. We evaluate the method on the miniMUAD subset using true pixel-level OOD labels. The proposed hybrid score achieves an AUROC of 0.8539, outperforming NECO-only (0.8280), Energy-only (0.8171), and an ensemble predictive-entropy baseline (0.8124). Additional qualitative and operating-point analyses show that the hybrid detector improves overall ranking performance while preserving the efficiency advantages of a single-pass design. Code is available at https://github.com/boyuan-zhangx/Energy-Aware_NECO

Vision classifiers can exploit spurious correlations, achieving high in-distribution accuracy yet failing under distribution shift. Existing approaches to bias mitigation and analysis often depend on curated datasets, spurious-attribute or group labels, or retraining, which may be infeasible once a model is deployed or the relevant bias is unknown. We present a bias-label-free, post-hoc method for identifying spurious concepts in frozen vision models, relying only on standard class labels from a held-out audit dataset. For each target class, we collect patches from inputs predicted as that class and apply non-negative matrix factorization to intermediate activations to obtain a bank of interpretable concept vectors. Candidate concepts are then ranked with a bias estimator derived from their interaction with backpropagated gradients on misclassified examples: bias concepts tend to get activated when correcting false negatives and suppressed when correcting false positives. On Colored MNIST and Waterbirds the method recovers concepts aligned with the known spurious cue, and on CelebA it surfaces decision-relevant directions that only partially coincide with the annotated gender attribute; suppressing the top-ranked concepts at inference time improves worst-group accuracy by up to 17.9 percentage points on Waterbirds and 10.4 on CelebA without any retraining or parameter updates. Our method identifies decision-relevant spurious directions that need not coincide with annotated ones, providing both an interpretable auditing tool and an actionable debiasing handle for frozen vision models. Code is available at https://github.com/vitryt/label-free-bias-identification.

Scaling laws guide large language model training by relating compute to cross-entropy loss, and recent work further extends them to predict downstream benchmark performance. However, prior approaches face generalization limitations from two aspects: focusing on benchmark-level performance introduces scenario-specific artifacts, while relying on IID validation loss fails to track capability improvements when training distributions vary. In this work, we argue that downstream scaling should be studied at the capability level, which captures shared skill factors across related tasks while abstracting away benchmark-specific noise. We propose SuperValid, a framework that synthesizes OOD (out-of-distribution), capability-aligned validation data by distilling core concepts from benchmarks within a capability domain and expanding them into diverse, knowledge-rich texts. Extensive experiments spanning 16 benchmarks grouped into 6 capability domains show that SuperValid loss exhibits strong and stable correlation with downstream performance across models of different architectures, scales, and training data distributions. As a training-free metric computable during training without benchmark evaluation, SuperValid enables effective model selection, early stopping, and scaling decisions.

Tree ensembles are machine learning models with strong predictive performance and interpretability, and remain widely used for tabular data. Standard pruning methods for tree ensembles typically optimize an accuracy-compression trade-off and may change a subset of predictions, potentially compromising decision consistency. Faithful pruning methods address this issue by preserving prediction equivalence over the entire input space, but this requirement leads to lower compression ratios. We propose PINE, a pruning method that provides strong guarantees within an in-distribution region. PINE preserves prediction equivalence within this region and controls the region size using a single parameter $α$ via conformal calibration. Experiments on 12 public tabular datasets show that PINE improves the compression ratio by up to 30% while preserving predictions at a comparable level to existing faithful pruning methods.

Out-of-distribution (OOD) detection is essential for deploying machine learning models in open-world and safety-critical scenarios, where test inputs may deviate from the training distribution and overconfident predictions on unknown samples can lead to unreliable decisions. Outlier Exposure (OE) has emerged as a promising OOD detection paradigm by introducing auxiliary outliers during training to enlarge the margin between in-distribution (ID) and OOD samples. Existing OE-based methods typically enlarge this margin by employing uniform labels to maximize the entropy of OOD samples over ID categories. However, we theoretically show that uniform labels inevitably disregard the relations between OOD samples and ID categories, termed the over-softening effect, leading to a suboptimal margin bound. Our theoretical analysis further reveals that explicitly exploiting such relations can instead yield improved OOD detection performance. Motivated by this insight, we propose \underline{A}daptive Confidence \underline{OE} (AOE), a simple yet effective method that leverages temperature scaling to recalibrate outlier labels. Specifically, AOE generates adaptive soft targets from temperature-scaled model predictions for OOD samples, where the learnable temperature smooths the prediction distribution without fully erasing class-wise relational information. By supervising OOD samples with these adaptive soft targets, AOE preserves the semantic proximity between OOD samples and ID categories while encouraging the softened targets to approach a high-entropy distribution, thereby suppressing overconfident OOD predictions and enlarging the separation margin. Extensive experiments across diverse benchmarks demonstrate the effectiveness of AOE.

In strategic classification, an institution (e.g., a bank) anticipates adaptation from users who change their features to increase utility in a classification task (e.g., loan repayment). Since a key challenge is the distribution shift induced by users, we turn to causal models, which have been shown to bound the worst-case out-of-distribution (OOD) risk, and establish several new results that link causality and strategic classification. First, we show that causal classification leads to optimal classification error after any sufficiently large adaptation, when the noise is bounded in a certain way. Second, when these assumptions do not hold, we show OOD cross-entropy risk of optimal classifiers decomposes into an OOD bias term and a term arising from not using all observable features, allowing us to understand when causal classifiers have an advantage. Finally, we show that the use of causal features can allow alignment of long-term incentives between institutions and users, contrasting with previous work that highlights social costs of such approaches. We validate our theory empirically on synthetic data, finding that our results predict behavior in practice.

Predictive models trained on observational data often fail to generalise to the distributions they encounter when deployed, especially when the training data is a product of the system being optimised. Recommender systems are a canonical example: they are trained on interaction logs confounded by the deployed policy, past user behaviour, and platform filtering. As a result, the training distribution differs substantially from the candidate distribution scored at serving time, a gap that makes offline metrics unreliable predictors of online performance. We address the distribution shift problem with a method motivated by causal representation learning (CRL). We propose an information-theoretic disentanglement criterion and prove that its optimum depends only on the causal components of the input. We then derive a tractable variational lower bound that makes the criterion optimisable from finite observational data alone. The scope of our method is narrower than that of much of the CRL literature, in that we target better generalisation under distribution shift, not full identification of all latent causal factors. This narrower target is what makes the method practical, requiring only the existing confounded logs, applying to any standard supervised model, and adding no inference-time cost. Our headline evaluation is an A/B test with millions of users on Spotify, applied to a production ranker for personalised playlist generation. A capacity-matched CRL variant performed on par offline but delivered substantial online gains in listener engagement. Complementary evidence on the public KuaiRand recommendation dataset and a synthetic benchmark with known causal structure shows the same pattern: offline parity with baseline, gains under distribution shift. Across all three settings, adding our causal disentanglement objective yields meaningfully better out-of-distribution generalisation.

Out-of-distribution (OOD) detection has emerged as a popular technique to enhance the reliability of machine learning models by identifying unexpected inputs from unknown classes. Recent progress in pre-trained vision-language models (VLMs) has enabled zero-shot OOD detection without access to in-distribution (ID) training data; in this setting, existing methods commonly treat text embeddings of class names as class prototypes. In this paper, we challenge the widely adopted text-as-prototype paradigm by theoretically showing that off-the-shelf textual prototypes are generally misaligned with the optimal visual prototypes, yielding an intrinsic modality gap that cannot be eliminated by prompt engineering alone. To mitigate this gap under the post-hoc constraint, this paper presents an online pseudo-supervised framework that directly learns class prototypes in the visual feature space using unlabeled test-time data streams and soft predictions from the pre-trained VLMs. We provide theoretical guarantees for the convergence of the online optimization procedure. Extensive experiments empirically demonstrate that our method achieves a new state of the art across a variety of OOD detection setups.

This paper addresses structured out-of-distribution (OOD) testing in high-stakes machine learning applications. Traditional conformal methods rely on joint exchangeability, making it difficult to incorporate auxiliary information such as spatiotemporal or grouping structures. To overcome this limitation, we propose the structure-adaptive conformal q-value (SCQ), a significance index that integrates individual test evidence with structural patterns. We also develop pseudo-score-guided transductive automated model selection (P-TAMS), which adapts conformalized model selection to structured OOD testing across a toolbox of candidate models. Together, SCQ and P-TAMS form a unified framework under pairwise exchangeability, providing finite-sample error-rate control, improved power, and enhanced interpretability. Experiments on simulated and real data demonstrate that the proposed approach controls the false discovery rate and performs well across diverse settings.

Time series anomaly detection (TSAD) has long been a hot research topic in data mining due to its various applications. Recent studies challenge the effectiveness of popular deep learning methods for TSAD, suggesting their failure in detecting subtle and prolonged anomalies. Outlier Exposure (OE) and Masked Autoencoder (MAE) emerge as two promising paradigms (classification and reconstruction) for solving the above problems. However, OE-based methods are constrained by poor generalization, while MAE-based methods are limited by masking misalignment issues. To address these limitations, this paper proposes a novel framework, CoAD, which unifies the two paradigms to leverage their complementary strengths while mitigating their respective weaknesses. In this framework, the classification module generates probability-informed soft masks for the reconstruction module, which in turn alleviates the generalization problem of the classification module. This cooperative design enables CoAD to effectively detect subtle and complex anomalies that are often overlooked by existing methods. Additionally, the classification module is carefully designed to resolve issues related to improper classification granularity and the neglect of frequency information. Extensive experiments on high-quality benchmark datasets, conducted under rigorous evaluation protocols, demonstrate that CoAD significantly outperforms both state-of-the-art deep learning and traditional data mining methods, highlighting the potential of deep learning in TSAD. Moreover, CoAD is lightweight and substantially faster than existing SOTA methods, demonstrating its practical value for large-scale, real-time applications.

Weak-to-strong (W2S) generalization is a promising framework for scalable oversight, yet existing evaluations often test students under matched train-test distributions. Therefore, we study W2S preference learning under zero-shot distribution shift and find that strong students trained on weak preference labels can appear successful in-distribution while failing to transfer across preference datasets. We provide evidence for a representational failure mode in which weak-supervised fine-tuning can pull the strong model toward source-domain features instead of maintaining broadly transferable preference representations. To mitigate this, we propose Representation Anchoring (Anchor), a simple yet effective regularizer that constrains excessive drift from the pretrained strong model's representation space during fine-tuning, while still allowing task-relevant adaptation. Across preference domains, datasets, and model families, Anchor consistently improves out-of-distribution transfer while maintaining competitive in-distribution performance. Together, our evaluation protocol, transfer-aware metrics, and method expose hidden brittleness in current W2S reward modeling and provide a practical path toward more robust preference transfer.

Low-bit activation quantization remains a major bottleneck in efficient large language model (LLM) deployment. The difficulty is not only that activations contain outliers, but that their distributions are often poorly matched to a low-bit uniform quantizer. Existing post-training quantization (PTQ) methods suppress peaks, balance channels, or minimize reconstruction error, yet they rarely specify what activation distribution is actually easy to discretize. As a result, activations may appear numerically smoother while still incurring large quantization error because the quantization range remains wide or most values collapse into a few levels near the mean. We recast activation transformation as quantizer-facing distribution design and analyze quantization error from an information-theoretic perspective. Our analysis shows that quantization-friendly activations should jointly have a smaller numerical range and sufficient dispersion within that range. Guided by this analysis, we propose InfoQuant, a train-free method that employs Peak Suppression Orthogonal Transformation (PSOT) to shape activations into more quantization-friendly distributions. We further introduce adaptive outlier-token selection to improve the robustness of PSOT during optimization. Across multiple LLM families, InfoQuant consistently outperforms prior PTQ and end-to-end training baselines. Under W4A4KV4, it preserves 97% of floating-point accuracy on average and reduces the LLaMA-2 13B performance gap by 42% over the previous state of the art. Code is available at https://github.com/LLIKKE/InfoQuant

While Vision Foundation Models (VFMs) excel at predictive tasks on satellite imagery, their performance can arise from visual correlations rather than underlying structural invariants, making even perception-based out-of-distribution accuracy a poor proxy for scientific utility. As a result, models may look correct without reasoning correctly, a discrepancy we term the Perception-Physics Paradox. To address this gap, we introduce scientific alignment as an implicit objective for representation learning in scientific domains. We study a principled, testable aspect of scientific alignment through structural isomorphism, which requires latent representations to uniquely identify physical systems up to a linear reparameterization. This perspective induces a hierarchy of necessary conditions and yields a systematic probing protocol for physical and causal interpretability. To operationalize this framework, we release TC-Bench, a global, reproducible benchmark dataset with an automated construction pipeline for tropical cyclone research, and show that current VFMs rely on visual shortcuts that collapse in intense regimes, indicating that scientific alignment does not arise as a natural byproduct of scaling alone.

We study sequential decision-making with offline reinforcement learning (RL). Traditional offline RL policies may result in out-of-distribution (OOD) actions when training relies only on sparse offline representations. To ensure safe offline policies in a sparse state-action space, we explore how density estimation models can be integrated into model-based RL methods to avoid the OOD regions. Generative models are capable of explicitly modeling the density in sparse state-action spaces. Building on this, we introduce Generative OOD-regularized Model-based Policy Optimization (GORMPO), a density-regularized offline RL algorithm that uses generative density modeling to restrict policy updates to high-density areas of the dataset. Furthermore, we examine whether better OOD detection corresponds to better model-based offline policies. We compare (1) the OOD detection capabilities of various density estimators and (2) their performance within the GORMPO framework on a real-world medical dataset and sparse offline RL datasets. We theoretically guarantee GORMPO's performance under mild assumptions. Empirically, GORMPO outperforms state-of-the-art baselines by 17% on a real-world medical dataset and enhances the base model on the offline RL datasets. Our empirical findings show that better OOD detection generally results in improved policies in environments with stable dynamics, while conservative penalties with poor density estimation are favored when dynamics are uncertain.

Aiming at identifying unexpected inputs from unknown classes, out-of-distribution (OOD) detection has emerged as a pivotal approach to enhancing the reliability of machine learning models. This paper focuses on the burgeoning paradigm of post-hoc OOD detection with pre-trained vision-language models (VLMs), where a popular pipeline is to detect OOD inputs by examining their affinities between ID labels and negative labels, i.e., those semantically different from ID labels. Due to the unavailability of target OOD labels, existing works predominantly rely on heuristic rules to mine negative labels from unlabeled wild corpus data. Despite the empirical success, we argue that the power of VLM-based OOD detection has yet to be fully unleashed since the notorious false negative problem is far from addressed in the literature. With this motivation, we are interested in addressing the challenge of mining true negative labels for OOD scoring. To this end, we develop a theoretical framework for correcting the sampling bias of negatives labels by indirectly approximating the distribution of negative labels. Perhaps surprisingly, we show that the debiased negative mining can be naturally converted into Monte-Carlo sampling based on ID labels and the unlabeled wild corpus data. Extensive experiments empirically manifest that our method establishes a new state-of-the-art in a variety of OOD detection setups. Code is publicly available at \href{https://github.com/60pen9/Debiased-Negative-Mining-Improves-OOD-Detection-with-Pre-trained-VLMs}{\textcolor{red}{here}}.

Real-world time-series data in industrial sensing, healthcare, and energy systems is often corrupted by a mixture of Gaussian noise and occasional large-magnitude impulse outliers. For tasks that depend on local shape, such as ECG morphology analysis and battery degradation monitoring, the main requirement is not only low reconstruction error but also preservation of derivative peaks and task-critical features. We propose Cascade-KDE, a training-free restoration framework for corrupted time series. The method first estimates a two-dimensional temporal-amplitude density, then applies a Density-Truncated Robust Expectation to limit the influence of distant abnormal points, and finally refines the sequence through an exponential cascade with adaptive stopping. This design aims to improve robustness under out-of-distribution impulse corruptions while keeping the restored trajectory close to the original local structure. Across several benchmark datasets, the proposed method shows consistent gains over classical filters and representative learning-based baselines on curve fidelity, derivative preservation, downstream classification, and runtime efficiency. These results suggest that bounded density-based restoration is a practical option for feature-preserving preprocessing in noisy time-series pipelines.

Unsupervised anomaly detection is widely used in transaction fraud detection where labels are scarce. Isolation Forest (IF) is among the most popular classical methods due to its scalability and ease of deployment. We propose SilIF, an augmentation of Isolation Forest that adds a silhouette-based scoring layer computed in a representation space induced by the trees of the forest. For each point, we extract a vector of per-tree path lengths, cluster these "fingerprints" into structural groups, and compute a silhouette score that measures how well the point fits its assigned group versus the nearest alternative. The silhouette signal is combined with the base IF score via a single hyperparameter alpha. On the IEEE-CIS Fraud Detection benchmark (~590K transactions, 3.5% fraud), SilIF with alpha=1.0 improves over plain Isolation Forest by +0.0080 AUC-PR on average across five seeds, with SilIF winning on all five seeds (paired t-test p=0.046). We also report results on a synthetic credit-card dataset (Sparkov) where the silhouette augmentation does not improve over plain IF, and we characterize the conditions that distinguish the two outcomes. The paper presents SilIF as a tunable, easy-to-deploy enhancement to Isolation Forest with honest reporting of when it helps and when it does not. Code at https://github.com/venkat15vk/silif-anomaly-detection.

Federated learning faces increasing threats from model poisoning attacks, which harms its application to improve privacy. Existing defense methods typically rely on fixed thresholds or perform clustering with a fixed number of clusters to distinguish malicious gradients from benign ones. However, these methods are difficult to adapt to dynamic poisoning strategies of malicious clients, and often result in the loss of benign gradients due to the heterogeneity of clients' local datasets. To address these problems, we propose a novel robust aggregation method that leverages a small number of known benign clients as references, enabling accurate identification and filtering of malicious gradients while retaining as many benign gradients as possible, even when the number of malicious clients is unknown and variable. First, we introduce a density-based low-dimensional gradient clustering method, which projects gradients onto the two most divergent dimensions and applies density-based clustering to identify malicious gradients while retaining clustered benign gradients and potentially benign outliers. Second, we design an enhancing clustering low-dimensional gradient generator model, which learns to generate pseudo-gradients aligned with the boundary of the benign cluster. These pseudo-gradients act as bridges to connect sparse benign gradient outliers. Third, we introduce low-dimensional gradient re-clustering that clusters the generated pseudo-gradients together with real gradients to recover benign gradients misclassified as noise points, enabling more benign gradients to participate in aggregation. Extensive experiments on the MNIST, CIFAR-10, and MIND datasets demonstrate that our method exhibits superior fidelity and robustness under dynamic poisoning scenarios.

Deep generative models offer a natural foundation for out-of-distribution (OOD) detection, yet prior work has shown that their assigned likelihoods are notoriously unreliable indicators for in- vs out-of-distribution data. In this paper, we address this problem by leveraging the diffeomorphic and mass-preserving properties of continuous normalising flows. Our analysis shows that OOD samples are mapped to noise samples that are highly atypical under the noise prior in ways not captured by the likelihood. Based on this observation, we propose a new method -- Signal in the Noise (SITN) -- for OOD detection on the single-sample level. SITN requires no access to OOD data, incurs minimal computational overhead, and provides strict control of false positive rates. Comprehensive evaluations through standard benchmarks and synthetic perturbations highlight the method's effectiveness and the absence of the complexity bias inherent to likelihood-based methods.

Climate emulation is an out-of-distribution (OOD) projection task. This is precisely the challenge where modern Machine Learning (ML) methods are most prone to failure. Consequently, while current ML emulators trained on present climate achieve high in-distribution performance, their future reliability under the inevitable distribution shifts of a changing climate remains a critical, poorly understood blind spot. Addressing this challenge requires a fundamental shift in how we understand, evaluate, and design climate emulators. In this work, we first confirm that climate change drives a statistically significant and progressively growing shift in atmospheric state distributions, rendering standard evaluation protocols insufficient. We empirically establish that seasonal variation serves as an effective proxy for these long-term climate shifts, providing access to $\textit{real-world}$ distribution shifts without recourse to heuristics like synthetic perturbations. Motivated by this link, we introduce a novel evaluation framework that leverages seasonal shifts as a rigorous, zero-overhead testbed for emulator robustness. Our systematic characterisation confirms that current state-of-the-art hybrid-ML emulators degrade significantly under these realistic shifts. Finally, we chart a path forward by identifying compositional generalisation, the ability to form novel combinations from observed elementary components, as a principled route towards robust climate emulation. We demonstrate that physically motivated decompositions substantially improve OOD performance with only modest trade-offs against in-distribution performance, providing an avenue towards ML-driven climate emulators robust to an unknown future.

Many safety and alignment failures of large language models (LLMs) occur due to out-of-distribution (OOD) situations: unusual prompt or response patterns that are unforeseen by model developers. We systematically study whether LLM monitoring pipelines can detect these OOD alignment failures by introducing a benchmark called Misalignment Out Of Distribution (MOOD). It is difficult to find failures that are truly OOD for off-the-shelf models trained on vast safety datasets. We sidestep this by including a restricted training set in MOOD that we use to train our own monitors, as well as seven test sets with diverse alignment failures that are outside the training distribution. Using MOOD, we find that guard models (safety classifiers) often fail to generalize OOD. To fix this, we propose combining guard models with OOD detectors. We test four types of OOD detectors and find that a combination of a guard model with Mahalanobis distance and perplexity-based OOD detectors can improve recall from 39% to 45%. We also establish positive scaling trends across model scales for monitors that combine a guard model and OOD detector; we find that incorporating OOD detection into monitoring achieves a higher recall gain than using a guard model with 20 times more parameters. Our work suggests that OOD detection should be a crucial component of LLM monitoring and provides a foundation for further work on this important problem. We release the code and data for our experiments publicly, and you can find the relevant links here: https://github.com/Dylan102938/mood-bench.

Post-hoc OOD detectors score logits or features after training, so their success depends on the geometry already encoded in the representation. We revisit this assumption through a band-wise MMD^2 analysis across CE, SimCLR, SupCon, and the OOD-oriented representation method PALM. In our diagnostic, low-frequency input bands induce weaker ID/OOD feature discrepancy, whereas higher-frequency bands tend to provide stronger separability. This observation motivates EIHF, an input-side intervention that exposes high-frequency evidence before the first convolution without changing the training objective. EIHF is strongest for geometry-sensitive OOD detection: under matched training and scoring settings, it reshapes class-conditional feature geometry and reduces ID/OOD Mahalanobis score overlap. Experiments on CIFAR-100 and ImageNet-100 show gains on CIFAR-100 and the best average FPR95 with second-best average AUROC on ImageNet-100, while also revealing a limitation on the scene-centric Places shift. Code is available at https://anonymous.4open.science/r/EIHF.

Deep neural networks (DNNs) experience significant performance degradation when processing noisy labels, primarily due to overfitting on mislabeled data. Current mainstream approaches attempt to mitigate this issue by passively filtering clean samples during training. However, simple sample filtering within feature spaces degraded by noise struggles to distinguish between challenging samples and noisy samples, creating a bottleneck for model performance. We highlight for the first time the fundamental importance of actively reshaping feature space geometry for learning from noisy data. We propose a novel Geometry-aware Manifold Regularization Paradigm whose core idea is to explicitly construct energy barriers between data manifolds by actively synthesizing virtual outlier samples. By imposing geometric constraints that promote intra-class compactness and inter-class separation, this approach enhances the discriminability between hard and noisy samples, leading to the learning of more robust representations. Our regularization mechanism exhibits high universality, with effectiveness independent of any prior assumptions about noise patterns. It can be integrated as a standalone mechanism into existing sample selection frameworks, providing stronger robustness against diverse noisy environments. Experiments demonstrate that our paradigm achieves performance surpassing current state-of-the-art (SOTA) methods on multiple benchmarks, including CIFAR-10, with particularly pronounced advantages under more challenging asymmetric noise conditions. Furthermore, this paradigm significantly enhances the model's capability in Out-of-Distribution (OOD) detection, ensuring superior reliability and safety for deployment in open-world scenarios.

Modern applications of conformal inference to multiple testing problems, such as outlier detection and candidate selection, often involve selecting test samples whose conformal p-values fall below a threshold. The quality of such methods is often measured by the false discovery proportion (FDP), defined as the fraction of incorrect selections. Existing approaches typically control the expected value of the FDP, using methods such as the Benjamini-Hochberg procedure. This approach fails to provide high-probability bounds on the realized false discovery proportion and invalidates statistical guarantees if the rejection threshold is selected after inspecting the data. This paper establishes finite-sample, distribution-free upper bounds on the FDP that hold simultaneously over all possible rejection thresholds, enabling arbitrary post hoc selection of the threshold. Simultaneous validity is achieved by constructing a high-probability envelope for the empirical distribution function of null conformal p-values by sampling from their joint distribution. Furthermore, our framework allows practitioners to modulate the envelope's shape, thereby producing tight bounds in rejection regions of primary interest. We use this flexible approach to derive simultaneous FDP upper bounds for both outlier detection and conformal selection. We demonstrate through synthetic and real-data experiments that the resulting bounds are both valid and substantially less conservative than those derived from existing approaches.

We address out-of-distribution (OOD) detection across the full spectrum of distribution shifts -- global domain changes, semantic divergence, texture differences, and covariate corruptions -- through a multi-encoder fusion of per-encoder representation-space diffusion models (RDMs). We statistically identify each encoder's sensitivity to specific shift types from ID data alone and introduce EncMin2L -- an encoder-agnostic two-level $\min(\cdot)$-gate that combines and calibrates per-encoder diffusion-based likelihood detectors without OOD labels, outperforming monolithic multi-encoder baselines at $2.3\times$ lower parameter cost. Two ID-data diagnostics: $η^2$ (class-conditional F-test) and $Δμ$ (log-likelihood shift under synthetic corruptions) -- quantify encoder specialization, while a Tippett minimum $p$-value combination aggregates per-encoder scores into a single, calibration-stable OOD signal. EncMin2L achieves $\geq 0.94$ AUROC across all four shift types simultaneously, outperforming the state-of-the-art representation-space diffusion OOD detectors across overlapping benchmarks.

Vision-Language Models (VLMs) parse documents end-to-end but frequently break down on layouts unlike those seen in training. We attribute this to a two-hop bottleneck: before the decoder can extract content (Hop 2), it must first classify and localize the enclosing layout entity (Hop 1), and when the first hop fails the second collapses into omissions, malformed structure, or autoregressive repetition. We pre-resolve Hop 1 outside the decoder by running a lightweight RT-DETR detector, serializing its outputs in the parser's native DocTags vocabulary, and injecting them into the prompt alongside the full page image. Unlike analyze-then-parse approaches that crop the page, or prior prompt-level priors written in plain text, our prior shares the decoder's generation space and leaves the global image in view as a fallback when detections are noisy. On a 10k-page structural out-of-distribution benchmark, markdown F1 rises from $0.37$ to $0.92$; on the Chinese subset of OmniDocBench, table TEDS rises from $0.01$ to $0.36$; and on the 26k-page ViDoRe V3 benchmark, infinite-loop decoding failures drop across every industrial domain tested. These gains cost $15\%$ wall-clock latency and a median of $74$ prompt tokens, with no architectural change to the base VLM. An attention-level analysis further reveals a bimodal phase shift in which the decoder attends to injected layout tokens when emitting structure and to image patches when emitting content, consistent with the two-hop bottleneck being alleviated. Model weights will be released to support reproducibility.

Uncertainty quantification (UQ) is critical for safety-critical domains like healthcare, yet it is rarely evaluated under realistic out-of-distribution (OOD) conditions. Here, we assessed predictive performance and uncertainty reliability for deep learning-based blood pressure (BP) estimation from photoplethysmography (PPG) signals under both in-distribution (ID) and OOD settings. Using an XResNet1D-50 trained on PulseDB and tested on four external datasets, we compared deep ensembles (DE) and Monte Carlo dropout (MCD) with Gaussian negative log-likelihood (GNLL) and mean squared error (MSE) losses, optionally followed by post-hoc recalibration via conformal prediction (CP), temperature scaling (TS), and isotonic regression (IR). The key findings of our study are as follows: (1) DE provides stronger predictive robustness under domain shift than MCD, an advantage that becomes clear primarily under external shift. (2) Recalibrated GNLL-based methods yield the best uncertainty calibration (e.g., GNLL+DE+CP for systolic blood pressure (SBP), GNLL+DE+TS for diastolic blood pressure (DBP)), while MSE-based uncertainty requires recalibration to become practically useful. (3) Across settings, CP and TS offer the most consistent gains, with IR remaining competitive in several cases. Overall, our results identify DE-based methods as most robust for predictive performance under domain shift, GNLL as strongest for native UQ, and recalibration as essential for making MSE-based uncertainty practical. These findings highlight the need to jointly assess predictive accuracy and calibration on external data for trustworthy cuffless BP estimation

We propose OASIS, an outlier- and sink-aware technique built on inter-layer null signaling. As AttnResidual architectures introduce an additional depth-wise normalization channel, they improve inter-layer routing flexibility but also exacerbate attention sinks, activation outliers, and the resulting degradation in inference stability and quantization robustness. OASIS addresses this issue by introducing a Softmax1-based null space and coupling token-level null evidence to depth routing through an inter-layer null signal, thereby reducing sink-dominated routing and improving structural robustness. Theoretically, we show that the dual-normalization design of AttnResidual intensifies sink formation and quantization brittleness. Experimentally, we compare OASIS against five baselines on three real-world datasets and observe consistent improvements in both attention sink and post-quantization performance. Notably, OASIS achieves an average reduction of 9.26% in maximum infinity norm and 2.60% in average kurtosis across the evaluated settings, while lowering perplexity by 75.85% under W8A8 and improving GSM8K Pass@1 by 12.42% under W4A4.

Long-tailed out-of-distribution (LT-OOD) detection is often addressed with specialized training, including auxiliary out-of-distribution (OOD) data, abstention heads, contrastive objectives, energy losses, or gradient-conflict control. We show that these training mechanisms can obscure a simpler issue: frozen long-tailed representations may already contain useful OOD evidence, but raw Mahalanobis distance is distorted by frequency-coupled feature radius and poorly supported tail covariance. We propose Hyperspherical Pooled Mahalanobis (HPM), a post-hoc detector that normalizes features onto the unit sphere and replaces class-specific covariance with a pooled, ridge-regularized metric while keeping class means as semantic anchors. In CIFAR-LT experiments and an ImageNet-100-LT near-OOD boundary analysis, HPM improves raw Mahalanobis scoring; for Prior-Calibrated ERM (PC-ERM), it raises AUROC from 46.49 to 85.67 on CIFAR-10-LT and from 50.40 to 78.35 on CIFAR-100-LT. This simple PC-ERM+HPM pipeline also achieves the best Log Efficiency Score (LES; 3.08) on CIFAR-100-LT, retaining roughly 95% of the best CIFAR-100-LT AUROC observed among the compared post-hoc scores at substantially lower training-time cost. These results argue for evaluating representation quality, detector geometry, and training complexity as separate factors in LT-OOD detection.

Learning with noisy labels (LNL) is typically benchmarked by closed-set classification accuracy, yet deployment often requires classifiers to reject out-of-distribution (OOD) inputs. We present a learner-agnostic ACC-OOD benchmark that freezes LNL checkpoints and evaluates them with standardized near-/far-OOD routing and post-hoc scores across synthetic and real label noise. The benchmark reveals a recurring failure mode: high closed-set accuracy does not ensure OOD reliability, because low-confidence, misclassified in-distribution samples can overlap the score and feature regions occupied by OOD inputs under noisy training. We term this pathology uncertainty collapse. This structural overlap can make high-accuracy LNL methods lose separability at the ID-error/OOD interface under standard OOD scores. As an intervention, we study Virtual Margin Regularization (VMR), a lightweight repair probe demonstrated mainly with PSSCL that synthesizes boundary virtual outliers on trusted ID batches and widens the energy margin. VMR partially reduces the collapse-induced far-OOD failure without replacing the host objective or sacrificing closed-set accuracy in the tested settings. These results support LNL benchmarks that co-report closed-set generalization, open-world reliability, and structural overlap diagnostics.

We study the multi-task linear regression problem in the presence of contaminated tasks. We address the setting where the unknown parameters of a majority of tasks are close in the $\ell_2$-norm, while a fraction of tasks are arbitrary outliers. Existing theoretical frameworks for this problem rely heavily on the assumption that the empirical second moment of each task has a minimum eigenvalue bounded away from zero (order $Ω(1)$). Crucially, this assumption fails in many high-dimensional scenarios, rendering prior guarantees vacuous. To overcome this limitation, we propose an estimator based on matrix-weighted norm regularization. We also introduce a relative balancedness condition, quantified by a balancedness constant, that compares each task's second moment with the average inlier geometry and relaxes the need for taskwise second-moment lower bounds. In favorable regimes with moderate balancedness, our prediction MSE bounds match the rate of Duan and Wang (2023) under substantially weaker spectral assumptions; the resulting task-overall MSE is minimax optimal up to logarithmic factors. Furthermore, we demonstrate that our estimator enjoys a safety guarantee: when the relevant balancedness constant is large or infinite, or when tasks are unrelated, the method performs no worse than independent task learning.

Robust watermarking is typically trained with random post-processing augmentation, but random sampling under-covers the combinatorial space of realistic attack pipelines and rarely encounters the rare compositions that actually break detection. This leads to unstable training and poor sample efficiency. We instead formulate watermark robustness as a min-max problem over a structured space of compositional transformations. We propose Compositional Adversarial Training (CAT), a plug-in framework that learns a sequential differentiable adversary that observes the current watermarked image and selects an attack family at each step to maximally disrupt message recovery. CAT combines a straight-through Gumbel-Softmax attack selection with entropy regularization, allowing the backward pass to be end-to-end differentiable and aggregate gradient information across attack families, yielding faster, smoother convergence without collapsing to a single attack mode. We evaluate CAT on post-generation watermarks VideoSeal 0.0, VideoSeal 1.0, and PixelSeal and in-generation WMAR under both single-step and two-step attack suites, on in-distribution and multiple out-of-distribution image and video benchmarks. CAT consistently outperforms random-augmentation baselines trained with the same augmentation budget, with the largest gains on hard composed attacks and OOD evaluations; improving overall watermark capacity by up to $63.5\%$ in the single-step attack setting and $13.0\%$ in the compositional setting. In the autoregressive setting, CAT improves the TPR@FPR$=1\%$ by $12\%$ on average on difficult geometric transformations. These results show that robust visual watermarking benefits from training against adaptive compositional adversaries rather than independent random corruptions.

Unsupervised outlier detection is attractive because it eliminates the need for labeled data. Moreover, forming multi-model ensembles can improve detection robustness. However, composing an ensemble without labeled data is challenging. Naively composed ensembles can suffer from ensemble saturation, where redundant or unreliable detection models degrade performance and incur unnecessary computation. We propose MetaEns, an automatic unsupervised framework for selecting ensembles of outlier detection models. Using labeled meta-datasets, MetaEns learns a model that predicts marginal ensemble gains, estimating the expected improvement from adding a candidate model to a partially constructed ensemble. At test time, this learned signal is combined with a submodular-inspired proxy objective that enforces diminishing returns through diversity-aware discounting and family-level risk regularization, thereby enabling greedy sequential selection with adaptive early stopping. As a result, MetaEns constructs compact, high-quality ensembles without access to ground-truth labels. Experiments on 39 real-world datasets show that MetaEns consistently outperforms state-of-the-art unsupervised selectors and ensemble baselines, achieving higher average precision while using fewer models.

Vision Transformers (ViTs) are known to exhibit high-norm patch-token outliers that degrade feature map quality, a problem effectively mitigated by register tokens. As diffusion models increasingly adopt transformer architectures and move toward pixel-space training, they become closer in form to ViTs, raising the question of whether register tokens are also useful for Diffusion Transformers (DiTs). In this work, we show that DiTs differ from ViTs in a key respect: they do not exhibit patch-token outliers but still benefit from registers. Interestingly, registers are more effective in pixel-space DiTs than in latent-space DiTs. By analyzing intermediate representations, we find that register tokens produce cleaner feature maps at high noise levels, which may contribute to their effectiveness in pixel-space generation. We further observe that recent pixel-space DiT architectures implicitly incorporate register-like mechanisms, which may partially account for their strong empirical performance. Motivated by these observations, we propose Register Guidance, a technique that amplifies the contribution of register tokens responsible for improving visual structure and coherence.

Symbolic regression (SR) aims to discover explicit mathematical expressions that explain observed data and is widely used in domains where interpretability is essential. Because interpretability requires expressions to reflect meaningful regularities, SR is sensitive to observations that deviate from the dominant relationship. Such irregular observations, or outliers, are common in real-world data and can hinder SR from identifying underlying regularities. Robust regression mitigates this by downweighting observations with large residuals. However, deciding which observations should be treated as outliers is often ambiguous and depends on user interpretation and domain knowledge, a perspective largely overlooked in existing SR studies. This motivates approaches that present multiple candidate expressions, allowing users to examine different residual patterns and choose expressions consistent with their expertise. We propose diversified residual symbolic regression (DRSR), which achieves high predictive accuracy while promoting diversity with respect to residual patterns based on the Quality-Diversity paradigm. DRSR collects multiple expressions that fit the data well but differ in how residuals are distributed, enabling post-search selection aligned with domain knowledge. On a synthetic mixture dataset, DRSR produces more diverse expressions than conventional SR while capturing multiple underlying relationships. On a real-world astronomical dataset, DRSR discovers multiple expressions consistent with known physical relationships.

LLM quantization has become essential for memory-efficient deployment. Recent work has shown that quantization schemes can pose critical security risks: an adversary may release a model that appears benign in full precision but exhibits malicious behavior once quantized by users. However, existing quantization-conditioned attacks have been limited to relatively simple quantization methods, where the attacker can estimate weight regions that remain invariant under the target quantization. Notably, prior attacks have consistently failed to compromise more popular and sophisticated schemes, limiting their practical impact. In this work, we introduce the first quantization-conditioned attack that consistently induces malicious behavior that can be triggered by a broad range of advanced quantization techniques, including AWQ, GPTQ, and GGUF I-quants. Our attack exploits a simple property shared by many modern quantization methods: large outliers can cause other weights to be rounded to zero. Consequently, by injecting outliers into specific weight blocks, an adversary can induce a targeted, predictable weight collapse in the model. This effect can be used to craft seemingly benign full-precision models that exhibit a wide range of malicious behaviors after quantization. Through extensive evaluation across three attack scenarios and LLMs, we show that our attack achieves high success rates against a broad range of quantization methods on which prior attacks fail. Our results demonstrate, for the first time, that the security risks of quantization are not restricted to simpler schemes but are broadly relevant across complex, widely-used quantization methods.

Network quantization has emerged as one of the most practical model compression techniques, which significantly reduces a model's memory and compute consumption by mapping floating-point numbers to low-bit representations. However, existing quantization methods typically suffer from the speed-accuracy tradeoff and limited generalization. To address these issues, recent compensation-based methods offer an efficient yet general solution by introducing additional lightweight linear layers into the quantized network. However, the accuracy of these methods suffers from their limited compensation capability and high sensitivity to outliers. In this paper, we propose Nonlinear Bipolar Compensation (NBC), a post-training quantization approach that introduces nonlinear compensation to reduce the effect of outliers. We further design Bipolar Logarithmic Transformation (BLT), which compresses outliers by mapping both the quantized input and the quantization error into a transformed space. A simple linear layer is then applied for compensation in the transformed space, preserving the efficiency of our method. Extensive experiments across various tasks, models, and quantization methods confirm the effectiveness, efficiency, robustness, and generality of our NBC approach.

We introduce XFP, a dynamic weight quantizer for LLM inference that inverts the conventional workflow: the operator specifies reconstruction quality floors on per-channel cosine similarity (one strict floor for attention and shared experts, one lazy floor for routed-expert MoE); XFP determines codebook size, outlier budget, and packing per layer automatically -- no Hessian, no calibration data, no manual bit-width selection. Each weight matrix is decomposed into a sparse fp16 outlier residual and a dense sub-byte index tensor into a per-group learned codebook. Two storage modes share one auto-select frontend and one fused decode kernel: V2 (per-channel Lloyd) and V2a (shared library of L=32 codebooks per layer). On Qwen3.5-122B-A10B under V2, XFP reaches 138 tok/s single-stream decode on workstation hardware (RTX PRO 6000 Blackwell, TP=2) at 94.49% GSM8K strict-match (3 seeds, n=3957), and is 49% faster than Marlin INT4 at TP=1. For models that do not fit in the target memory envelope, we present the H-Process: a quality-driven iteration over the two cosine thresholds that finds the operating point at which the model just fits while still producing sensible output. Three constraints define its search space: the operator-set thresholds, an OOM boundary at quantize-on-load, and a garbage boundary in generation (cosine similarity steers; benches verify). On Qwen3.5-397B-A17B (512 routed experts/layer), the H-Process fits the full expert population into 2x96 GB at ~3.4 effective bits and delivers 100.9 tok/s long-output decode at 66.72% GSM8K strict-match on the full 1319-problem set (single seed at submission; multi-seed evaluation in progress), exceeding INT4 with routed-expert pruning on memory, throughput, and accuracy simultaneously.

Topological clustering, and its main algorithm ToMATo, is a clustering method from Topological Data Analysis (TDA) which has been applied successfully in several applications during the last few years. This is due to its high versatility, as clusters are detected from the persistent components in the sublevel sets of any user-defined function (gene expression, pixel values, etc), and efficiency, as topological clustering enjoys robustness guarantees. However, ToMATo is also limited in several ways. First, a graph on the data points needs to be provided as a hyper-parameter of the method (whose fine-tuning is left to the user). Second, ToMATo is known to be very sensitive to outlier values in the function range. Finally, and most importantly, ToMATo can only handle one function at a time, whereas it is critical to use several functions in various applications. In this article, we introduce ToMAToMP: the first topological clustering method able to handle several functions at the same time with theoretical guarantees. More specifically, we leverage a recent tool from multi-parameter persistent homology, called MMA decomposition, to design our clustering algorithm, and prove that it enjoys robustness properties. As corollaries, we show that it can be used to make ToMATo independent of graph tuning, and robust to outliers. Finally, we provide a set of numerical experiments showcasing the efficiency and quality of the clusterings produced by ToMAToMP, by showing strong improvement over non-topological and topological baselines for various datasets.

Recent work has promoted task-aware layer pruning as a way to improve model performance on particular tasks, as shown by TALE. In this paper, we investigate when such improvements occur and why. We show first that, across controlled polynomial regression tasks and large language models, such pruning yields no benefit on in-distribution (ID) data but consistently improves out-of-distribution (OOD) accuracy. We further show empirically that OOD inputs induce layerwise norm and pairwise-distance profiles that deviate from the corresponding ID profiles. This leads to a geometric explanation of task-aware pruning: each task induces a task-adapted geometry, characterized empirically by the representation profiles observed on ID inputs. OOD inputs can introduce a distorted version of the task-adapted geometry. Task-aware pruning identifies layers that create or amplify this distortion; by removing them, it shifts OOD representational norms and pairwise distances toward those observed on the adapted distribution. This realigns OOD inputs with the model's task-adapted geometry and improves performance. We provide causal evidence through controlled distribution shifts and residual-scaling interventions, and demonstrate consistent behavior across model scales.

The reliability of Healthcare Information Systems (HIS) is frequently compromised by human-induced data entry errors, which existing statistical anomaly detection methods fail to distinguish from legitimate clinical extremes. This paper proposes Logic-GNN, a novel neuro-symbolic framework that treats clinical records as a structured private language'' governed by latent logical games. By integrating Temporal Graph Neural Networks (TGNN) with Graph Kolmogorov Complexity, we induce a symbolic grammar that represents the underlying logic of medical interactions. We define anomalies as grammatical violations'' that cause a significant expansion in the Minimum Description Length (MDL) of the clinical graph. Evaluated on the Sina System dataset (2M+ records), Logic-GNN achieves an F1-score of 0.94, outperforming state-of-the-art baselines by 12% in distinguishing between life-threatening medical outliers and data corruption. Our approach introduces a self-healing mechanism that suggests logical corrections to maintain data integrity in real-time HIS environments.

Out-of-distribution (OOD) detection is a critical component for ensuring the reliability of deep neural networks in safety-critical applications. In this work, we present a key empirical observation: for in-distribution (ID) samples, class-wise Mahalanobis distances exhibit a pronounced sharp minimum structure, where the distance to the nearest class is small while distances to all other classes remain large, resulting in high variance across classes. In contrast, OOD samples tend to exhibit a less pronounced sharp minimum structure, producing comparatively lower variance across classes. We further provide a theoretical analysis grounding this observation in Neural Collapse geometry: under relaxed Neural Collapse assumptions on within-class compactness and inter-class separation, ID samples are shown to structurally exhibit high class-wise distance variance, offering a theoretical basis for its use as an OOD score. Motivated by this observation and its theoretical backing, we propose MahaVar, a simple and effective post-hoc OOD detector that augments the Mahalanobis distance with a class-wise distance variance term. Following the OpenOOD v1.5 benchmark protocol, MahaVar achieves state-of-the-art performance on CIFAR-100 and ImageNet, with consistent improvements in both AUROC and FPR@95 over existing Mahalanobis-based methods across all benchmarks.

Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap, predisposing models to shortcut learning and overestimating their true extrapolation capability; meanwhile, conventional domain adaptation paradigms suffer under extreme structural shifts, as blindly aligning heterogeneous source libraries injects topological noise and triggers negative transfer. To address these two challenges, scaffold-cluster out-of-distribution performance evaluation benchmark (SCOPE-BENCH), a benchmark built on cluster-level partitioning in an explicit physicochemical descriptor space, is proposed alongside policy optimization for multi-source adaptation (POMA), a framework that formulates knowledge transfer as a retrieve-compose-adapt pipeline: labeled source scaffolds structurally close to the unlabeled target are first identified as proxy targets; a reinforcement learning policy then adaptively selects the optimal source subset from an exponentially large candidate pool; and dual-scale domain adaptation is finally performed at macroscopic topological and microscopic pharmacophore scales. Evaluations show that prediction errors of state-of-the-art 3D molecular models surge by up to 8.0x on SCOPE-BENCH with a mean of 5.9x, while POMA achieves up to an 11.2% reduction in mean absolute error with an average relative improvement of 6.2% across diverse backbone architectures. Code is available at https://anonymous.4open.science/r/Molecular-OOD-Code-73F6.

Graph neural networks are widely used for node classification, but they remain vulnerable to out-of-distribution (OOD) shifts in node features and graph structure. Prior work established that methods trained with standard supervised learning (SL) objectives tend to capture spurious signals from either features and/or structure, leaving the model fragile under distributional changes. To address this, we propose TIDE, a novel and effective Tri-Component Information Decomposition framework that explicitly decomposes information into feature-specific, structure-specific and joint components. TIDE aims to preserve only the label-relevant part of the joint information while filtering out spurious feature- and structure-specific information, thereby enhancing the separation between in-distribution (ID) and OOD nodes. Beyond the framework, we provide theoretical and empirical analyses showing that an information bottleneck objective is preferable to standard SL for graph OOD detection, with higher ID confidence and a greater entropy gap between ID and OOD data. Extensive experiments across seven datasets confirm the efficacy of TIDE, achieving up to a 34% improvement in FPR95 over strong baselines while maintaining competitive ID accuracy.

Shortcut features are often invoked to explain out-of-distribution (OOD) failure, but training correlation, learned shortcut use, and test-time failure need not coincide. We study a minimal binary model with one invariant coordinate and one family-dependent shortcut coordinate. In the deterministic regime, positive average shortcut correlation pulls logistic ERM toward positive shortcut weight, but ridge regularization keeps the classifier invariant-dominated and prevents deterministic OOD failure. When the invariant coordinate is noisy, ridge-logistic ERM switches to the shortcut rule once the training shortcut signal exceeds the invariant signal. Whether that transition causes failure depends on the held-out family: weaker shortcut correlation yields positive excess risk, and sign-flipped families yield above-chance error. Synthetic checks match these analytic regimes and show that the same training-side transition can have different held-out consequences. The model separates shortcut attraction, shortcut-rule transition, and cross-family OOD failure.

Training Neural Networks (NNs) without overfitting is difficult; detecting that overfitting is difficult as well. We present a novel Random Matrix Theory method that detects the onset of overfitting in deep learning models without access to train or test data. For each model layer, we randomize each weight matrix element-wise, $\mathbf{W} \to \mathbf{W}^{\mathrm{rand}}$, fit the randomized empirical spectral distribution with a Marchenko-Pastur distribution, and identify large outliers that violate self-averaging. We call these outliers Correlation Traps. During the onset of overfitting, which we call the "anti-grokking" phase in long-horizon grokking, Correlation Traps form and grow in number and scale as test accuracy decreases while train accuracy remains high. Traps may be benign or may harm generalization; we provide an empirical approach to distinguish between them by passing random data through the trained model and evaluating the JS divergence of output logits. Our findings show that anti-grokking is an additional grokking phase with high train accuracy and decreasing test accuracy, structurally distinct from pre-grokking through its Correlation Traps. More broadly, we find that some foundation-scale LLMs exhibit the same Correlation Traps, indicating potentially harmful overfitting.

Task-agnostic structure proxies are often used to interpret why one pretraining corpus transfers better than another, but such explanations require the proxy to track the structure that matters for the downstream task. We test this requirement in a fixed pretraining-and-probing setup motivated by computationally bounded notions of learned structure, including epiplexity. The core question is whether a proxy ranking of two pretraining datasets must agree with their ranking by OOD probe accuracy. We show that it need not. First, we give a controlled construction in which a formal structure quantity, its operational proxy, and the task-relevant structure for a target family separate. We then instantiate the same mechanism in a synthetic sequence-model experiment: under the primary all-sample evaluation, the OOD accuracy ranking reverses the proxy ranking in two of three seeds, with auxiliary diagnostics and ablations supporting the same interpretation. The counterexample does not reject structure-based explanations in general; it identifies a boundary on strong proxy-based explanations. A proxy for total learned structure can fail to track the task-relevant structure that drives OOD performance, even in a controlled setting.

Detecting out-of-distribution (OOD) samples is critical for safe deployment of neural networks in safety-critical applications. While maximum softmax probability (MSP) provides a simple baseline, it lacks theoretical grounding and suffers from miscalibration. We propose VNDUQE (VIB-based Novelty Detection and Uncertainty Quantification for Nondestructive Evaluation), which investigates novelty detection through the Deep Variational Information Bottleneck (VIB), which explicitly constrains information flow through learned representations. We train VIB models on MNIST with held-out digit classes and evaluate OOD detection using information-theoretic metrics: KL divergence and prediction entropy. Our results reveal complementary detection signals: KL divergence achieves perfect detection (100% AUROC on noise) on far-OOD samples (noise, domain shift), while prediction entropy excels at near-OOD detection (94.7% AUROC on novel digit classes). A parallel detection strategy combining both metrics achieves 95.3% average AUROC and 92% true positive rate at 5% false positive rate, which is a 32 percentage point improvement over baseline MSP (85.0% AUROC, 60.1% TPR). Compression via the information bottleneck principle ($β=10^{-3}$) reduces Expected Calibration Error by 38%, demonstrating that information-theoretic constraints produce fundamentally more reliable uncertainty estimates. These findings directly support active learning with expensive computational oracles, where well-calibrated novelty detection enables principled threshold selection for oracle queries.

Despite the burgeoning body of work on distribution shifts, provenance shift-where the relationship between data source and label changes at deployment-remains poorly understood and under-addressed. In this paper, we establish a formal connection between provenance shift, counterfactual invariance, and invariant learning to derive a learning objective for robustness. We then introduce \textsc{DeconDTN-Toolkit}, a specialized evaluation and remediation suite designed to simulate provenance shifts of varying degrees while maintaining the training protocol and the infrastructure of existing benchmarks. We reveal the vulnerability of Empirical Risk Minimization under provenance shift, introduce a robust out-of-distribution performance indicator, and conduct a comprehensive evaluation on existing algorithms. Our work provides both the theoretical grounding and the practical tools necessary to characterize the problem of confounding by provenance, and implementations of methods to mitigate it.

Vision-language models enable OOD detection by comparing image alignment with ID labels and negative semantics. Existing negative-label-based methods mainly rely on static negative labels constructed before inference, limiting their ability to cover diverse and evolving OOD concepts. Although test-time expansion provides a natural solution, naively learning negative semantics from potential OOD samples may introduce hard ID contamination. To address this issue, we propose a \textbf{T}est-time \textbf{I}D-prototype-separated \textbf{N}egative \textbf{S}emantics learning method, termed \textbf{TINS}. TINS learns sample-specific negative text embeddings via image-to-text modality inversion and introduces ID-prototype-separated regularization to keep them separated from ID semantics. To further stabilize negative semantics expansion, TINS employs group-wise aggregation scoring and a buffer update strategy. Extensive experiments across Four-OOD, OpenOOD, Temporal-shift, and Various ID settings show consistent improvements over strong baselines. Notably, on the Four-OOD benchmark with ImageNet-1K as ID, TINS reduces the average FPR95 from 14.04% to 6.72%. Our code is available at https://github.com/zxk1212/tins.

Post-training quantization has emerged as a widely adopted technique for compressing and accelerating the inference of Large Language Models (LLMs). The primary challenges in LLMs quantization stem from activation outliers, which significantly degrade model performance especially at lower bit precision. While recent approaches attempt to mitigate outliers through linear transformations across feature dimensions, our analysis reveals that the transformed weights and activations still exhibit persistent outlier patterns with concentrated magnitude distributions. In this paper, we first model the mathematical relationship between quantization error and outliers, and then introduce a new metric Flatness to quantify the distribution of outliers. Based on this, we derive the theoretical optimal solution with respect to Flatness. Building on these insights, we propose Bidirectional Diagonal Quantization (BDQ), a novel post-training quantization framework that effectively disperses outlier patterns through optimized matrix transformations. BDQ strategically distributes outlier magnitudes across matrix dimensions via learned diagonal operations. Extensive experiments demonstrate that BDQ establishes a new quantization benchmark. It achieves less than 1% accuracy drop in W4A4 quantization on the LLaMA-3-8B model. In the more challenging W2A4KV16 experiment, compared to state-of-the-art approaches, BDQ reduces the performance gap by 39.1% on the DeepSeek-R1-Distill-LLaMA-70B model.

Out-of-distribution (OOD) detection is essential for building reliable AI systems, as models that produce outputs for invalid inputs cannot be trusted. Although deep learning (DL) is often assumed to outperform traditional machine learning (ML), medical imaging data are typically acquired under standardized protocols, leading to relatively constrained image variability in OOD detection tasks. This motivates a direct comparison between ML and DL approaches in this setting. The two approaches are evaluated on open datasets comprising over 60,000 fundus and non-fundus images across multiple resolutions. Both approaches achieved an AUROC of 1.000 and accuracies between 0.999 and 1.000 on internal and external validation sets, showing comparable detection performance. The ML approach, however, exhibited substantially lower end-to-end latency while maintaining equivalent accuracy, indicating greater computational efficiency. These results suggest that for OOD detection tasks of limited visual complexity, lightweight ML approaches can achieve DL-level performance with significantly reduced computational cost, supporting practical real-world deployment.