OOD Detection

The ability of Flow Matching (FM) to model complex conditional distributions has established it as the state-of-the-art for prediction tasks (e.g., robotics, weather forecasting). However, deployment in safety-critical settings is hindered by a critical extrapolation hazard: driven by smoothness biases, flow models yield plausible outputs even for off-manifold conditions, resulting in silent failures indistinguishable from valid predictions. In this work, we introduce Diverging Flows, a novel approach that enables a single model to simultaneously perform conditional generation and native extrapolation detection by structurally enforcing inefficient transport for off-manifold inputs. We evaluate our method on synthetic manifolds, cross-domain style transfer, and weather temperature forecasting, demonstrating that it achieves effective detection of extrapolations without compromising predictive fidelity or inference latency. These results establish Diverging Flows as a robust solution for trustworthy flow models, paving the way for reliable deployment in domains such as medicine, robotics, and climate science.

Deep generative models that can tractably compute input likelihoods, including normalizing flows, often assign unexpectedly high likelihoods to out-of-distribution (OOD) inputs. We mitigate this paradox from an entropic perspective with Semantic Proportional Entropy Manipulation (SPEM), a training-free procedure that applies stronger perturbations to inputs less similar to an in-distribution (ID) memory bank. We derive theoretical lower bounds showing that this entropy gap increases the expected log-likelihood difference in favor of the ID, and experiments on standard benchmarks show that this manipulation realigns the likelihood ordering with human intuition. Strikingly, this realignment persists even when the flow is given only visually meaningless noise instead of the original input, and we analyze this phenomenon theoretically to characterize the conditions under which it occurs.

Out-of-distribution detection methods are often either data-centric, detecting deviations from the training input distribution irrespective of their effect on a trained model, or model-centric, relying on classifier outputs without explicit reference to data geometry. We propose TASTE (Task-Aware STEin operators): a task-aware framework based on so-called Stein operators, which links distribution shift to the input sensitivity of the model. The resulting operators admit a geometric interpretation as a projection of distribution shift onto the sensitivity field of the model, with theoretical guarantees. Beyond detecting a shift, the construction enables its localisation through a coordinate-wise decomposition, and - for image data - provides interpretable per-pixel diagnostics. Experiments on controlled Gaussian shifts, MNIST under geometric perturbations, and CIFAR-10/ImageNet-1K perturbed benchmarks demonstrate that TASTE aligns closely with task degradation while showing competitive performance compared to established baselines, with gains that depend on the shift regime.

Drug-induced toxicity is a leading cause of preclinical and early-clinical failure, making early detection critical. Histopathology is the gold standard for toxicity assessment but relies on expert pathologists, creating a bottleneck for large-scale screening. We introduce an AI-based anomaly detection framework for whole-slide images (WSIs) of rodent liver that identifies healthy tissue and known pathologies (anomalies) and flags samples without training data as out-of-distribution (OOD). We evaluate OOD detection on two held-out categories: apoptosis (single-cell, near-OOD) and staining/processing artifacts (heterogeneous, far-OOD). We build a novel pixelwise-annotated dataset and fine-tune a pre-trained Vision Transformer (DINOv2) via Low-Rank Adaptation (LoRA) for segmentation, then use the Mahalanobis distance for OOD detection with class-specific thresholds. Optimizing the false positive rate subject to a predefined constraint on the false negative rate yields only 0.16% of pathological tissue classified as healthy and 0.35% of healthy tissue classified as pathological. Our false negative rate does not penalise cross-type errors, reflecting the safety-first objective of never overlooking a lesion; under the stricter correct-class criterion our method assigns 93.93% of ID and 89.38% of OOD findings to their own class. The study demonstrates technical feasibility of pixel-level anomaly detection for mouse liver histopathology, indicating possible applications in improving preclinical workflows and drug development efficiency.

Evidential Deep Learning (EDL) is a popular framework for uncertainty-aware classification that models predictive uncertainty via Dirichlet distributions parameterized by neural networks. Despite its popularity, its theoretical foundations and behavior under distributional shift remain poorly understood. In this work, we provide a principled statistical interpretation by proving that EDL training corresponds to amortized variational inference in a hierarchical Bayesian model with a tempered pseudo-likelihood. This perspective reveals a major drawback: standard EDL conflates epistemic and aleatoric uncertainty, leading to systematic overconfidence on out-of-distribution (OOD) inputs. To address this, we introduce Density-Informed Pseudo-count EDL (DIP-EDL), a new parametrization that decouples class prediction from the magnitude of uncertainty by separately estimating the conditional label distribution and the marginal covariate density. This separation preserves evidence in high-density regions while shrinking predictions toward a uniform prior for OOD data. Theoretically, we prove that DIP-EDL achieves asymptotic concentration. Empirically, we show that our method enhances interpretability and improves robustness and uncertainty calibration under distributional shift.

Predictive machine learning models generally excel on in-distribution data, but their performance degrades on out-of-distribution (OOD) inputs. Reliable deployment therefore requires robust OOD detection, yet this is particularly challenging for irregular 3D graphs that combine continuous geometry with categorical identities and are unordered by construction. Here, we present a probabilistic OOD detection framework for complex 3D graph data built on a diffusion model that learns a density of the training distribution in a fully unsupervised manner. A key ingredient we introduce is a unified continuous diffusion over both 3D coordinates and discrete features: categorical identities are embedded in a continuous space and trained with cross-entropy, while the corresponding diffusion score is obtained analytically via posterior-mean interpolation from predicted class probabilities. This yields a single self-consistent probability-flow ODE (PF-ODE) that produces per-sample log-likelihoods, providing a principled typicality score for distribution shift. We validate the approach on protein-ligand complexes and construct strict OOD datasets by withholding entire protein families from training. PF-ODE likelihoods identify held-out families as OOD and correlate strongly with prediction errors of an independent binding-affinity model (GEMS), enabling a priori reliability estimates on new complexes. Beyond scalar likelihoods, we show that multi-scale PF-ODE trajectory statistics - including path tortuosity, flow stiffness, and vector-field instability - provide complementary OOD information. Modeling the joint distribution of these trajectory features yields a practical, high-sensitivity detector that improves separation over likelihood-only baselines, offering a label-free OOD quantification workflow for geometric deep learning.

Out-of-distribution (OOD) detection plays a crucial role in ensuring the robustness of machine learning systems deployed in real-world applications. Recent approaches have explored the use of unlabeled data, showing potential for enhancing OOD detection capabilities. However, effectively utilizing unlabeled in-the-wild data remains challenging due to the mixed nature of both in-distribution (InD) and OOD samples. The lack of a distinct set of OOD samples complicates the task of training an optimal OOD classifier. In this work, we introduce Medix, a novel framework designed to identify potential outliers from unlabeled data using the median-based robust gradient statistics. We use the median because it provides a stable estimate of the central tendency, as an OOD detection mechanism, due to its robustness against noise and outliers. Using these identified outliers, along with labeled InD data, we train a robust OOD classifier. From a theoretical perspective, we derive error bounds that demonstrate Medix achieves a low error rate. Empirical results further substantiate our claims, as Medix outperforms existing methods across the board in open-world settings.

Lower limb exoskeletons show promise to assist human movement, but their utility is limited by controllers designed for discrete, predefined actions in controlled environments, restricting their real-world applicability. We present an uncertainty-aware control framework that enables ankle exoskeletons to operate safely across diverse scenarios by automatically disengaging when encountering unfamiliar movements. Our approach uses an uncertainty estimator to classify movements as similar (in-distribution) or different (out-of-distribution) relative to actions in the training set. We evaluated three architectures (model ensembles, autoencoders, and generative adversarial networks) on an offline dataset and tested the strongest performing architecture (ensemble of gait phase estimators) online. The online test demonstrated the ability of our uncertainty estimator to turn assistance on and off as the user transitioned between in-distribution and out-of-distribution tasks (F1: 89.2). This new framework provides a path for exoskeletons to safely and autonomously support human movement in unstructured, everyday environments.

Accurate and explainable out-of-distribution (OOD) detection is required to use machine learning systems safely. Previous work has shown that feature distance to decision boundaries can be used to identify OOD data effectively. In this paper, we build on this intuition and propose a post-hoc OOD detection method that, given an input, calculates the distance to decision boundaries by leveraging counterfactual explanations. Since computing explanations can be expensive for large architectures, we also propose strategies to improve scalability by computing counterfactuals directly in embedding space. Crucially, as the method employs counterfactual explanations, we can seamlessly use them to help interpret the results of our detector. We show that our method is in line with the state of the art on CIFAR-10, achieving 93.50% AUROC and 25.80% FPR95. Our method outperforms these methods on CIFAR-100 with 97.05% AUROC and 13.79% FPR95 and on ImageNet-200 with 92.55% AUROC and 33.55% FPR95 across four OOD datasets

Retrieval-Augmented Generation (RAG) systems are increasingly deployed in high-stakes domains, where safety depends not only on how a system answers, but also on whether a query should be answered given a knowledge base (KB). Out-of-domain (OOD) queries can cause dense retrieval to surface weakly related context and lead the generator to produce fluent but unjustified responses. We study lightweight, KB-aligned OOD detection as an always-on gate for RAG systems. Our approach applies PCA to KB embeddings and scores queries in a compact subspace selected either by explained-variance retention (EVR) or by a separability-driven t-test ranking. We evaluate geometric semantic-search rules and lightweight classifiers across 16 domains, including high-stakes COVID-19 and Substance Use KBs, and stress-test robustness using both LLM-generated attacks and an in-the-wild 4chan attack. We find that low-dimensional detectors achieve competitive OOD performance while being faster, cheaper, and more interpretable than prompted LLM-based judges. Finally, human and LLM-based evaluations show that OOD queries primarily degrade the relevance of RAG outputs, showing the need for efficient external OOD detection to maintain safe, in-scope behavior.

We explore the use of Hamiltonian Monte Carlo (HMC) sampling as a probabilistic last layer approach for deep neural networks (DNNs). While HMC is widely regarded as a gold standard for uncertainty estimation, the computational demands limit its application to large-scale datasets and large DNN architectures. Although the predictions from the sampled DNN parameters can be parallelized, the computational cost still scales linearly with the number of samples (similar to an ensemble). Last layer HMC (LL-HMC) reduces the required computations by restricting the HMC sampling to the final layer of a DNN, making it applicable to more data-intensive scenarios with limited computational resources. In this paper, we compare LL-HMC against five last layer probabilistic deep learning (LL-PDL) methods across three real-world video datasets for driver action and intention. We evaluate the in-distribution classification performance, calibration, and out-of-distribution (OOD) detection. Due to the stochastic nature of the probabilistic evaluations, we performed five grid searches for different random seeds to avoid being reliant on a single initialization for the hyperparameter configurations. The results show that LL-HMC achieves competitive in-distribution classification and OOD detection performance. Additional sampled last layer parameters do not improve the classification performance, but can improve the OOD detection. Multiple chains or starting positions did not yield consistent improvements.

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.

Panoramic imaging enables capturing 360° images with an ultra-wide Field-of-View (FoV) for dense omnidirectional perception, which is critical to applications such as autonomous driving and augmented reality. However, current panoramic semantic segmentation methods fail to identify outliers, and pinhole out-of-distribution segmentation (pinhole-OoS) models perform unsatisfactorily in the panoramic domain due to pixel distortions and background clutter. To address these issues, we introduce a new task, Panoramic Out-of-Distribution Segmentation (PanOoS), with the aim of achieving comprehensive and safe scene understanding. Furthermore, we propose the first solution, POS, which adapts to the characteristics of panoramic images through text-guided prompt distribution learning. Specifically, POS integrates a disentanglement strategy designed to materialize the cross-domain generalization capability of CLIP. The proposed Prompt-based Restoration Attention (PRA) optimizes semantic decoding by prompt guidance and self-adaptive correction, while Bilevel Prompt Distribution Learning (BPDL) refines the manifold of per-pixel mask embeddings via semantic prototype supervision. Besides, to compensate for the scarcity of PanOoS datasets, we establish two benchmarks: DenseOoS, which features diverse outliers in complex environments, and QuadOoS, captured by a quadruped robot with a panoramic annular lens system. Extensive experiments demonstrate the effectiveness of POS, with AuPRC increasing and FPR95 decreasing by 34.25 and 21.42 percentage points, respectively, compared with RbA on DenseOoS, outperforming state-of-the-art pinhole-OoS methods. Moreover, POS achieves leading closed-set segmentation capabilities and advances the development of panoramic understanding. Code and datasets will be available at https://github.com/MengfeiD/PanOoS.

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.

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.