Uncertainty Quantification

Uncertainty quantification is essential in safety-critical settings--from autonomous driving to aviation, finance, and health--where decisions must rely on conservative bounds rather than point estimates. Predictor-level intervals (e.g., from quantile regression, conformal prediction, variance networks, or Bayesian models) generally do not compose: adding two per-variable intervals need not yield a valid interval for their sum or preserve coverage. In aviation, Gaussian overbounding replaces complex error distributions with a conservative Gaussian whose tails dominate the truth, so conservatism propagates through linear operations. Yet classical overbounds are global, often overly conservative, and hard to adapt to feature-conditioned errors. We propose a unified learning framework that trains neural networks to produce context-aware Gaussian overbounds--mean and scale--with provable conservatism on a finite quantile grid and, under three explicit regularity assumptions, continuous-tail conservatism on a certified interval. Our overbounding loss enforces conservativeness at selected quantiles while penalizing distributional distance with a Wasserstein-style term. The learned bounds support conservative linear-combination and convolution analysis on the enforced grid, and on the certified interval when assumptions hold, while being less redundant than traditional methods. We provide a scoped analysis of discrete-to-continuous conservatism and compact-domain objective regularity, and validate on synthetic data and real-world datasets, including multipath, ionospheric, and tropospheric residual errors. Across these settings, the method yields tighter bounds while maintaining conservatism on the enforced grid and in experiments. The framework is modality-agnostic and applicable to learning systems that require conservative, feature-conditioned uncertainty estimates in dynamic environments.

Ocean dynamics are inherently chaotic, yet existing machine learning ocean models produce only deterministic forecasts. We introduce Njord, a probabilistic data-driven model for ocean forecasting, applicable to both global and regional domains. Njord combines a deep latent variable framework with a graph neural network architecture, enabling sampling each forecast step in a single forward pass. We apply Njord globally at 0.25° resolution and regionally to the Baltic Sea at 2 km resolution. To scale to these large ocean grids we introduce K-means cluster meshes that adapt to irregular sea surface geometry. Experiments demonstrate strong performance on both domains compared to deterministic machine learning baselines, while also providing uncertainty estimates from the sampled ensemble forecasts. On the global OceanBench benchmark, Njord achieves the lowest errors on average across upper-ocean variables when evaluated against real-world observations, with the largest improvements in surface temperature prediction.

Recently, deep generative models have been used for posterior inference in inverse problems, including high-stakes applications in medical imaging and scientific discovery, where the uncertainty of a prediction can matter as much as the prediction itself. However, posterior uncertainty is difficult to interpret because it can mix ambiguity inherent to the forward operator with uncertainty propagated through inference. We introduce a structural decomposition of posterior uncertainty that isolates intrinsic ambiguity. A cascade formulation makes this ambiguity accessible for calibration analysis, enabling qualitative diagnostics and simulation-based calibration tests that reveal failure modes that remain hidden when models are selected by reconstruction quality alone. We first validate the approach on a Gaussian example with analytical posterior structure, then illustrate the decomposition on accelerated magnetic resonance imaging (MRI), and finally apply the calibration diagnostics to electroencephalography (EEG) source imaging.

Large Language Diffusion Models (LLDMs) are emerging as an alternative to autoregressive models, offering faster inference through higher parallelism. Similar to autoregressive LLMs, they remain prone to hallucinations, making reliable uncertainty quantification (UQ) crucial for safe deployment. However, existing UQ methods are fundamentally misaligned with this new paradigm: they assume autoregressive factorization or use expensive repeated sampling, negating the efficiency of LLDMs. In this work, we present the first systematic study of UQ for LLDMs and propose lightweight, zero-shot uncertainty signals derived from the iterative denoising process, leveraging intermediate generations, token remasking dynamics, and denoising complexity. We further adapt a state-of-the-art UQ method to LLDMs by combining masked diffusion likelihoods with trajectory-based semantic dissimilarity. We prove that expected trajectory dissimilarity lower bounds the masked diffusion training objective, which motivates its usage as an uncertainty score. Comprehensive experiments across three tasks, eight datasets, and two models show that our method achieves a great cost-performance trade-off: it approaches the strongest sampling-based baselines while incurring up to 100x lower computational overhead. Our work demonstrates that LLDMs can deliver both fast inference and reliable hallucination detection simultaneously.

How should an agent's performance in a multiagent environment be evaluated when there is a limited sample size or a high cost of running a trial? The AIVAT family of variance reduction techniques was proposed to address this challenge by introducing unbiased low-variance estimators of agents' expected payoffs. An important component of AIVAT is a heuristic value function that discriminates between potentially low- and high-value counterfactual histories. A notable gap in the literature is that there is little to no constraint or guideline on how the heuristic value function should be chosen or how uncertainty in its output should be handled. In our first contribution, we parameterize the heuristic value function to highlight AIVAT's potential vulnerabilities: a) the sample variance can be set pathologically low by directly applying gradient descent on the sample variance, and b) one can p-hack to draw a desired statistical conclusion via gradient descent/ascent on the test statistic. The main takeaway is that the heuristic value function should be fixed prior to observing the evaluation data! In our second contribution, we show how the heuristic uncertainty can be propagated to quantify the uncertainty of AIVAT estimates. It is then possible to further reduce the variance using inverse-variance weighted averaging, but AIVAT's unbiasedness guarantee may have to be sacrificed. In our experiments, we use a dataset of 10,000 poker hands to demonstrate our heuristic pathology and uncertainty results, with the latter yielding a 43.0% reduction in the number of samples (poker hands) needed to draw statistical conclusions.

We introduce Observation-aware Conformal Uncertainty Local-Calibration (OCULAR), a conformal prediction-based algorithm that uses perception information to provide uncertainty quantification guarantees for unseen test-time environments. While previous conformal approaches lack the ability to discriminate between state-action space regions leading to higher or lower model mismatch, and require environment-specific data, our method uses data collected from visually similar environments to provably calibrate a linear Gaussian dynamics model of arbitrary fidelity. The prediction regions generated from OCULAR are guaranteed to contain the future system states with, at least, a user-set likelihood, despite both aleatoric and epistemic uncertainty -- i.e., uncertainty arising from both stochastic disturbances and lack of data. Our guarantees are non-asymptotic and distribution-free, not requiring strong assumptions about the unknown real system dynamics. Our calibration procedure enables distinguishing between observation-velocity-action inputs leading to higher and lower next-state-uncertainty, which is helpful for probabilistically-safe planning. We numerically validate our algorithm on a double-integrator system subject to random perturbations and significant model mismatch, using both a simplified sensor and a more realistic simulated camera. Our approach calibrates approximate uncertainty estimates both when in-distribution and out-of-distribution, producing volume-efficient prediction regions without requiring environment-specific data.

Residual risk metrics have recently been introduced to assess the safety implications of automated driving systems. Existing approaches typically assume a deterministic ego pose and concentrate mainly on perception errors related to surrounding objects and latency effects. In practice, however, automated vehicles operate under considerable localization uncertainty, especially in complex urban settings and in adverse weather conditions. This work extends the spatial residual risk formulation to the belief space by explicitly modeling ego pose uncertainty as a Gaussian distribution. Residual risk is reformulated as the expected degradation-induced risk over the ego pose belief distribution. Within a particle-based risk estimation framework, localization uncertainty is incorporated into the computation of collision probabilities through covariance fusion of ego and object uncertainties.

High-quality labeled data is essential for training robust machine learning models, yet obtaining annotations at scale remains expensive. AI-assisted annotation has therefore become standard in large-scale labeling workflows. However, in tasks where model predictions carry two independent components, a class label and spatial boundaries, a model may classify an object with high confidence while mislocalizing it. Existing AI-assisted workflows offer annotators no signal about where spatial errors are most likely. Without such guidance, humans may systematically underinspect subtly misplaced boxes. We address this by studying the effect of visualizing spatial uncertainty via a purpose-built interface. In a controlled study with 120 participants, those receiving uncertainty cues achieve higher label quality while being faster overall. A box-level analysis confirms that the cues redirect annotator effort toward high-uncertainty predictions and away from well-localized boxes. These findings establish localization uncertainty as a lever to improve human-in-the-loop annotation. Code is available at https://mos-ks.github.io/MUHA/.

Approximate Bayesian inference typically revolves around computing the posterior parameter distribution. In practice, however, the main object of interest is often a model's predictions rather than its parameters. In this work, we propose to bypass the parameter posterior and focus directly on approximating the posterior predictive distribution. We achieve this by drawing inspiration from self-training within self-supervised and semi-supervised learning. Essentially, we quantify a Bayesian model's predictive uncertainty by refitting on self-predicted data. The idea is strikingly simple: If a model assigns high likelihood to self-predicted data, these predictions are of low uncertainty, and vice versa. This yields a deterministic, sampling-free approximation of the posterior predictive. The modular structure of our Self-Supervised Laplace Approximation (SSLA) further allows us to plug in different prior specifications, enabling classical Bayesian sensitivity (w.r.t. prior choice) analysis. In order to bypass expensive refitting, we further introduce an approximate version of SSLA, called ASSLA. We study (A)SSLA both theoretically and empirically in regression models ranging from Bayesian linear models to Bayesian neural networks. Across a wide array of regression tasks with simulated and real-world datasets, our methods outperform classical Laplace approximations in predictive calibration while remaining computationally efficient.

Prediction sets provide a theoretically grounded framework for quantifying uncertainty in machine learning models. Adapting them to structured generation tasks, in particular, large language model (LLM) based code generation, remains a challenging problem. An existing attempt proposes PAC prediction sets but is limited by its strong monotonicity assumption on risk and single-label classification framework, which severely limits the space of candidate programs and cannot accommodate the multiple valid outputs inherent to code generation. To address these limitations, we propose an approach RisCoSet that leverages multiple hypothesis testing to construct risk-controlling predictions for LLM-based code generation. Given a trained code generation model, we produce a prediction set represented by a partial program, which is guaranteed to contain a correct solution with high confidence. Extensive experiments on three LLMs demonstrate the effectiveness of the proposed method. For instance, compared with the state-of-the-art, our method can significantly reduce the code removal by up to 24.5%, at the same level of risk.

Uncertainty quantification has become an important factor in understanding the data representations produced by Graph Neural Networks (GNNs). Despite their predictive capabilities being ever useful across industrial workspaces, the inherent uncertainty induced by the nature of the data is a huge mitigating factor to GNN performance. While aleatoric uncertainty is the result of noisy and incomplete stochastic data such as missing edges or over-smoothing, epistemic uncertainty arises from lack of knowledge about a system or model (e.g., a graph's topology or node feature representation), which can be reduced by gathering more data and information. In this paper, we propose an original new framework in which node-level epistemic uncertainty is modelled in a belief function (finite random set) formalism. The resulting Random-Set Graph Neural Networks have a belief-function head predicting a random set over the list of classes, from which both a precise probability prediction and a measure of epistemic uncertainty can be obtained. Extensive experiments on 9 different graph learning datasets, including real-world autonomous driving benchmarks as such Nuscene and ROAD, demonstrate RS-GNN's superior uncertainty quantification capabilities

Probabilistic partial least squares (PPLS) is a central likelihood-based model for two-view learning when one needs both interpretable latent factors and calibrated uncertainty. Building on the identifiable parameterization of Bouhaddani et al.\ (2018), existing fitting pipelines still face two practical bottlenecks: noise--signal coupling under joint EM/ECM updates and nontrivial handling of orthogonality constraints. Following the fixed-noise scalar-likelihood protocol, we develop an end-to-end framework that combines noise pre-estimation, constrained likelihood optimization, and prediction calibration in one pipeline. We estimate the observation noise from the low-eigenvalue noise subspace and enforce orthogonality through exact Stiefel-manifold optimization. The noise-subspace estimator attains a signal-strength-independent leading finite-sample rate and matches a minimax lower bound, whereas a full-spectrum noise estimator carries a deterministic bias under the same model. We further extend the framework to sub-Gaussian settings via optional Gaussianization and provide closed-form standard errors through a block-structured Fisher analysis. Across synthetic high-noise settings and two multi-omics benchmarks (TCGA-BRCA and PBMC CITE-seq), the method achieves near-nominal coverage without post-hoc recalibration, reaches Ridge-level point accuracy on TCGA-BRCA at rank $r=3$, matches or exceeds PO2PLS on cross-view prediction while providing native calibrated uncertainty, and improves stability of parameter recovery.

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.

System identification (SysID) is critical for modeling dynamical systems from experimental data, yet traditional approaches often fail to capture nonlinear behaviors. While deep learning offers powerful tools for modeling such dynamics, incorporating uncertainty quantification is essential to ensure reliable predictions. This paper presents a systematic framework for constructing and training interval Neural Networks (INNs) for uncertainty-aware SysID. By extending crisp neural networks into interval counterparts, we develop Interval LSTM and NODE models that propagate uncertainty through interval arithmetic without probabilistic assumptions. This design allows them to represent uncertainty and produce prediction intervals. For training, we propose two strategies: Cascade INN (C-INN), a two-stage approach converting a trained crisp NN into an INN, and Joint INN (J-INN), a one-stage framework jointly optimizing prediction accuracy and interval precision. Both strategies employ uncertainty-aware loss functions and parameterization tricks to ensure reliable learning. Comprehensive experiments on multiple SysID datasets demonstrate the effectiveness of both approaches and benchmark their performance against well-established uncertainty-aware baselines: C-INN achieves superior point prediction accuracy, whereas J-INN yields more accurate and better-calibrated prediction intervals. Furthermore, to reveal how uncertainty is represented across model parameters, the concept of channel-wise elasticity is introduced, which is used to identify distinct patterns across the two training strategies. The results of this study demonstrate that the proposed framework effectively integrates deep learning with uncertainty-aware modeling.

Probabilistic linear solvers (PLSs) return probability distributions that quantify uncertainty due to limited computation in the solution of linear systems. The literature has traditionally distinguished between Bayesian PLSs, which condition a prior on information obtained from projections of the linear system, and probabilistic iterative methods (PIMs), which lift classical iterative solvers to probability space. In this work we show this dichotomy to be false: Bayesian PLSs are a special case of non-stationary affine PIMs. In addition, we prove that any realistic affine PIM is calibrated. These results motivate a focus on (non-stationary) affine PIMs, but their practical adoption has been limited by the significant manual effort required to implement them. To address this, we introduce affine tracing, an algorithmic framework that automatically constructs a PIM from a standard implementation of an affine iterative method by passing symbolic tracers through the computation to build an affine computational graph. We show how this graph can be transformed to compute posterior covariances, and how equality saturation can be used to perform algebraic simplifications required for computation under specific prior choices. We demonstrate the framework by automatically generating a probabilistic multigrid solver and evaluate its performance in the context of Gaussian process approximation.

Reliable inference requires that artificial intelligence (AI) models provide trustworthy uncertainty estimates, not merely accurate predictions. Recent advances in Bayesian learning have made significant progress toward this goal, and growing concerns about computational overhead have jointly shifted the design criterion from reliability alone to the co-design of reliability and efficiency, i.e., reducing computational overhead while preserving trustworthy uncertainty quantification. This thesis develops a unified framework from two perspectives to address the central question: can we efficiently perform reliable inference?

Providing non-conservative uncertainty quantification for function estimates derived from noisy observations remains a fundamental challenge in statistical machine learning, particularly for applications in safety-critical domains. In this work, we propose novel non-asymptotic probabilistic uniform error bounds for kernel-based regression. Compared to related bounds in the literature that are restricted to (conditionally) independent sub-Gaussian noise, our bounds allow to consider a broad class of non-Gaussian distributions, such as sub-Gaussian, bounded, sub-exponential, and variance/moment-bounded noise. Moreover, our results apply to correlated and uncorrelated noise. We compare our proposed error bounds with existing results in terms of the induced uncertainty region and their performance in safe control, demonstrating the tightness of the proposed bounds.

Video summarization aims to produce a compact representation of a long video by selecting a subset of temporally important segments that best reflect human preferences. This task is inherently difficult due to strong annotation subjectivity and the reliance on discrete decoding procedures, such as temporal segmentation and knapsack-based selection, during evaluation. Most existing approaches either learn deterministic importance scores that overlook these characteristics or adopt complex generative models that increase training and inference cost. In this paper, we propose VASTSum, an uncertainty-aware and decoder-aligned learning framework for video summarization that addresses both challenges within a single-pass model. The proposed method predicts probabilistic frame-level importance scores using a variational formulation, enabling explicit modeling of uncertainty arising from multi-annotator supervision. To account for subjectivity, particularly under binary annotations, we employ a supervision strategy that encourages alignment with plausible human annotation modes rather than enforcing a single consensus target. Furthermore, we introduce a decoder-aligned regularization that promotes stability of knapsack-based summary selection, reducing sensitivity to small perturbations in predicted scores. We evaluate the proposed framework on the SumMe and TVSum benchmarks using standard rank-based metrics. Experimental results show consistent and competitive Kendall and Spearman correlations across multiple data splits, demonstrating improved robustness under annotation disagreement while maintaining efficient single-forward inference. These results indicate that explicitly modeling uncertainty and aligning learning objectives with the decoding stage provide a principled alternative to both deterministic and diffusion-based video summarization methods.

Spiking transformers have shown strong potential for neuromorphic vision, yet their token processing across multiple spiking steps still introduces substantial redundancy and inference cost. Existing token reduction methods mainly rely on response based cues, such as activation magnitude, firing statistics, or feature similarity. Although effective, these criteria do not explicitly characterize token importance from the perspective of temporally evolving class evidence. In spiking transformers, token representations are progressively formed across multiple spiking steps rather than determined at a single instant, suggesting that token importance should be evaluated not only by instantaneous responses but also by temporal uncertainty patterns. Our key observation is that tokens exhibit heterogeneous uncertainty trajectories over time, and that their temporally aggregated uncertainty statistics provide an effective cue for distinguishing informative tokens from redundant ones. Motivated by this, we propose Uncert, a training free and plug and play token importance estimation framework for spiking transformers. Specifically, Uncert models token wise class evidence with a Dirichlet distribution and summarizes each token temporal uncertainty using its mean and fluctuation across spiking steps, yielding an uncertainty aware importance score for token reduction during inference. Experiments on both static and neuromorphic benchmarks show that Uncert achieves favorable accuracy and efficiency tradeoffs, with the most consistent gains observed under token pruning. Further analysis reveals a clear empirical connection between temporal uncertainty patterns and token contribution, offering new insights into token dynamics in spiking transformers.

Although the Laplace approximation offers a simple route to uncertainty quantification in deep neural networks, its reliance on inverting large Hessian matrices has motivated a range of computationally feasible low-dimensional or sparse approximations. A prominent class of such methods - sub-network Laplace approximations, constructs surrogates by restricting attention to a small subset of parameters. Existing approaches in this family typically rely on diagonal, layer-wise, or other architectural heuristics for subset selection, which ignore cross-parameter interactions and lack formal optimality guarantees. In this paper, we provide a rigorous theoretical analysis of the sub-network Laplace paradigm. We prove that all sub-network Laplace methods systematically underestimate the predictive variance of the full Laplace posterior, and that this bias decreases monotonically as the retained sub-matrix expands. Leveraging this insight, we propose two principled, analytically grounded sub-network Hessian approximations: \textit{Gradient-Laplace} selects parameters with the largest average squared gradients of the model output with respect to the parameters over a reference dataset; while \textit{Greedy-Laplace} iteratively refines this selection by accounting for off-diagonal interactions in the precision matrix. We establish theoretical guarantees characterizing their optimality properties and show that Gradient-Laplace provably outperforms existing heuristic approaches. Extensive numerical studies across diverse settings indicate that these methods perform strongly relative to existing benchmarks.

Uncertainty quantification complements model predictions by characterizing their reliability, which is essential for high-stakes decision making such as medical image segmentation. However, most existing methods reduce uncertainty to a scalar confidence estimate, leaving its spatial distribution semantically underconstrained. In this work, we focus on uncertainty interpretability, namely, whether estimated uncertainty behaves in a human-understandable manner with respect to sources of ambiguity. We identify three perception-aligned principles requiring the spatial distribution of uncertainty to reflect: (1) image contrast between structures, (2) severity of image corruption, and (3) geometric complexity in anatomical structures. Accordingly, we develop a principle-guided uncertainty supervision framework (PriUS) based on evidential learning, in which the corresponding supervision objectives are explicitly enforced during training. We further introduce quantitative metrics to measure the consistency between predicted uncertainty and image attributes that induce ambiguity. Experiments on ACDC, ISIC, and WHS datasets showed that, compared with state-of-the-art methods, PriUS produced more consistent uncertainty estimates while maintaining competitive segmentation performance.

As synthetic images become increasingly realistic, reliable synthetic image detection techniques are of pressing need to prevent their misuse. Despite satisfactory in-distribution performance, deep neural network-based synthetic image detectors (SIDs) lack reliability in deployment and often fail in the presence of common covariate shifts, resulting in poor detection accuracy. To avoid the risk caused by potential errors, we adopt a selective classification (SC) strategy by allowing SIDs to abstain from making low confidence predictions. For practicality, we focus on post-hoc methods which perform confidence estimation on a given SID without retraining. However, we show that conventional logit-based confidence score functions (CSFs) exhibit pathological behavior under covariate shifts, leading to SC performance close to or even worse than random guessing. To address this, we propose a simple yet effective SC framework for Reliable Synthetic Image Detection (ReSIDe). First, we generalize the notion of logits to an SID's intermediate layers from a centroid matching perspective, extending the use of logit-based CSFs to any layer of an SID. Then, we introduce a preference optimization algorithm that aggregates confidence scores extracted from different layers to a final confidence estimate by minimizing an upper bound of the area under the risk-coverage curve (AURC). Extensive experimental results show that ReSIDe significantly boosts the SC performance of various logit-based CSFs under common covariate shifts, achieving up to 69.55% AURC reduction.

Atlas-based approaches allow high-quality, patient-specific shape reconstructions of cardiac anatomy from sparse and/or noisy data such as point clouds. However, these methods are mainly prior-driven, so the impact of uncertainty can be large, limiting their clinical reliability. We propose a probabilistic framework for uncertainty-aware cardiac shape reconstruction that combines Deep Signed Distance Functions (DeepSDFs) with Markov Chain Monte Carlo (MCMC) sampling. Cardiac geometries are modeled implicitly as zero-level sets of a neural network conditioned on learned latent codes, enabling multi-surface reconstruction of the left and right ventricles. By interpreting the reconstruction loss as a log-likelihood, we perform Bayesian inference in the latent space to obtain both maximum a posteriori (MAP) and posterior-sampled reconstructions. Experiments on a public cardiac dataset show that our approach produces accurate reconstructions and well-calibrated uncertainty estimates.

A key strategy for balancing performance and cost in modern machine learning systems is to dynamically route queries to either a low-cost model or a more expensive oracle (such as a large pretrained model or human expert), an approach known as model routing. In this work we present a new uncertainty-aware router that (1) avoids unnecessary oracle calls on inherently ambiguous queries, and (2) adapts dynamically to different loss functions and cost parameters through simple hyperparameter changes, without retraining. Our method, applicable to any classification setting where multiple independent annotations per input are available, is based on decomposing total uncertainty into irreducible and reducible components using higher-order predictors [Ahdritz et al., 2025]. This enables a unified approach to both routing and abstention: predict with the weak model when uncertainty is low, route to the oracle when reducible uncertainty is high, and abstain when irreducible uncertainty is high. Our router comes with strong theoretical guarantees bounding regret relative to optimal task-specific routers. We conduct experiments on both synthetic and real-world datasets that demonstrate the benefits of our approach in suitable regimes -- in particular, whenever reducible and irreducible uncertainty are not too correlated.

Neural networks (NNs) are inherently multidimensional classifiers that learn complex, non-linear relationships among input observables. While their flexibility enables unprecedented performance in high-energy physics (HEP) analyses, it also makes them sensitive to small variations in their inputs. Consequently, the propagation and estimation of systematic uncertainties in NN-based models remain an open challenge. There are indications that uncertainties derived in control regions or from nominal variations of input features can underestimate the true model uncertainty, potentially leaving biases unaccounted for. Inspired by insights from adversarial-attack studies in machine learning, we explore how subtle perturbations, fully consistent with the experimental uncertainties on the input observables, can lead to substantial changes in NN outputs, while keeping the one-dimensional and correlated input distributions nearly unchanged. Using a set of representative HEP tasks, including event classification and object identification, and testing across a variety of network architectures, we demonstrate that networks can be systematically "fooled" at significant rates within the allowed uncertainty envelopes. Building on this observation, we introduce a quantitative framework to probe and measure the hidden sensitivity of neural networks to realistic experimental variations, providing a practical path to evaluate and control their systematic uncertainty in physics analyses.

Electroencephalography (EEG) is a cornerstone of brain-computer interfaces and clinical neuroscience, yet deep learning models are typically trained and evaluated under a single, unreported preprocessing pipeline. We formalize preprocessing choices as a counterfactual intervention space and show that EEG predictions are surprisingly unstable under this space: across six datasets spanning four paradigms, up to 42% of trial-level predictions flip when only the preprocessing changes, a variability that standard uncertainty methods do not explicitly quantify because they condition on a fixed preprocessing pipeline. We provide three tools to make this instability measurable, decomposable, and reducible. First, a Walsh-Hadamard decomposition of the 2^7 pipeline space reveals that sensitivity is near-additive in practice under the binary intervention design, enabling efficient step-by-step optimization. Second, we introduce Preprocessing Uncertainty (PU), a per-trial diagnostic that captures a dimension of instability complementary to model-based confidence. Third, we study Normalized Adaptive PGI (NA-PGI), a graph-structured regularizer that exploits the compositional structure of preprocessing interventions as one mitigation strategy with clear scope conditions.

Prior-Fitted Networks (PFNs) amortize Bayesian prediction by meta-learning over a synthetic task prior, but their standard output is a posterior predictive distribution over noisy observations. For sequential decision-making, such as active learning and Bayesian optimization, acquisition should prioritize epistemic uncertainty about the latent signal rather than irreducible aleatoric observation noise. We show that this epistemic--aleatoric split is not identifiable in general from the posterior predictive distribution alone, even when that distribution is known exactly. We then exploit a distinctive advantage of PFNs: because the synthetic data-generating process is under our control, each task can contain an explicit latent signal and noise function, and the generator can provide query-level labels for both the noiseless target and the observation-noise variance. We use these labels to train a decoupled PFN with separate latent-signal and aleatoric heads. The observation-level predictive is induced by convolving the latent signal distribution with the learned noise model. Empirically, epistemic-only acquisition mitigates the failure mode of total-variance exploration in noisy and heteroscedastic settings. In matched comparisons, decoupled models usually improve over tuned observation-level baselines, with the clearest gains in HPO; in broader sweeps, a decoupled model obtains the best average rank in both HPO and synthetic BO.

Evaluation protocols for learned intrinsic image decomposition on MPI Sintel have been inconsistent. Several prior works split the dataset by frames, which allows spatially similar frames of the same scene to appear in both train and test partitions. We quantify this leakage effect for the first time, across three architectures: a frame-level split inflates test R_PSNR by 1.6 to 2.0 dB (p less than 0.01 for all three, paired t-test across 3 seeds) relative to a scene-level split, confirming an architecture-independent protocol effect. A three-point gradient (random/temporal/scene) shows the gap is continuous, and under extended training the frame-level inflation exceeds 10 dB. We advocate scene-level splits as the community standard and provide reference numbers for six representative models under this protocol. As a case study within the corrected protocol, we present a physics-informed decomposition I = R composed with S + N with a source-separable three-way heteroscedastic uncertainty head. We empirically verify channel specialization: the non-Lambertian uncertainty channel shows r = 0.67 cross-correlation with non-Lambertian residual error, more than 4 times the texture channel's correlation. We further demonstrate downstream utility: filtering out the 75% highest-uncertainty pixels reduces reconstruction MSE by 77% on retained pixels, whereas random filtering produces no improvement. The specialization also holds on out-of-distribution real photographs. We report negative results for a more elaborate variant combining frequency decomposition, cross-task supervision, evidential learning, contrastive loss, and test-time adaptation. Our method reaches 15.98 plus or minus 0.41 dB R_PSNR, within 0.8 dB of a 5-member Deep Ensemble at one-fifth the cost, with the unique capability of source-separated uncertainty.

Uncertainty estimation is important for deploying LLMs in high-stakes applications such as healthcare and finance, where hallucinations can appear fluent and plausible while being factually incorrect, making it difficult for users to judge whether an output should be trusted. Existing methods require one or more full autoregressive generations to estimate uncertainty, which introduces substantial inference cost and often delays uncertainty assessment. In this paper, we investigate whether effective uncertainty estimation can be achieved with partial generation or even input-only information. Specifically, we first develop a unified framework that formulates uncertainty estimation as an early estimation problem over the autoregressive generation process of LLMs. This framework organises existing and proposed estimators by the information they observe, ranging from multi-generation to input-only prediction, and clarifies the performance-cost trade-off underlying different uncertainty estimation methods. Building on this view, we study two largely underexplored low-cost settings: estimating uncertainty with part of the generation, and predicting uncertainty from the input prompt. We propose Logit Magnitude, which uses top-M logit evidence to estimate uncertainty from an early-stopped generation prefix, and MetaUE, which distils generation-based uncertainty into a lightweight input-only estimator trained with uncertainty scores. Extensive experiments on general and domain-specific benchmarks show that Logit Magnitude achieves strong performance, and partial generations of LLMs are often sufficient for effective uncertainty estimation. MetaUE further provides a competitive input-only approximation in several settings. These findings suggest that effective uncertainty estimation requires less generation than commonly assumed, enabling unreliable responses to be identified earlier.

Quantifying uncertainty in neural network predictions is essential for high-stakes domains such as autonomous driving, healthcare, and manufacturing. While existing approaches often depend on costly sampling or restrictive distributional assumptions, we propose Hyperspherical Confidence Mapping (HCM), a simple yet principled framework for sampling-free and distribution-free uncertainty estimation. HCM decomposes outputs into a magnitude and a normalized direction vector constrained to lie on the unit hypersphere, enabling a novel interpretation of uncertainty as the degree of violation of this geometric constraint. This yields deterministic and interpretable estimates applicable to both regression and classification. Experiments across diverse benchmarks and real-world industrial tasks demonstrate that HCM matches or surpasses ensemble and evidential approaches, with far lower inference cost and stronger confidence-error alignment. Our results highlight the power of geometric structure in uncertainty estimation and position HCM as a versatile alternative to conventional techniques.