Reliable Uncertainty Quantification

Neural surrogates can substantially accelerate computer-aided engineering (CAE) workflows, but their use in design requires uncertainty estimates that remain meaningful across varying geometries, spatial prediction fields, and engineering quantities of interest. We investigate how established uncertainty quantification (UQ) approaches behave when adapted to geometry-conditioned neural surrogates. We compare one closed-form and two sampling-based approaches-a Gaussian process (GP)-based method, concrete Monte Carlo (MC) dropout, and deep ensembles-and evaluate them on three large, industry-relevant CAE datasets for external aerodynamics and crash dynamics. We examine whether predicted uncertainties have credible magnitudes, identify locations with larger prediction errors, respond to unfamiliar inputs, and remain informative for derived engineering quantities. On the DrivAerStar dataset, where all three methods are compared, each generally assigns higher uncertainty to locations with larger prediction errors, and validation-based rescaling brings interval coverage close to nominal on a disjoint in-distribution test set. Results on AirFRANS and automotive crash also show useful error ranking and interval estimates, but the relative performance of the methods changes with the dataset and evaluation criterion. UQ methods and evaluation metrics should therefore be selected based on the intended downstream CAE decision.

Neural operators such as the Fourier Neural Operator (FNO) achieve remarkable accuracy in approximating solutions to partial differential equations (PDEs). However, providing rigorous uncertainty estimates remains an open challenge. We propose Physics-Informed Conformal Prediction (PI-CP), a framework that embeds PDE residuals into the nonconformity score of split conformal prediction, producing prediction intervals that are (i) distribution-free with provable coverage guarantees, and (ii) spatially adaptive when the PDE residual correlates with prediction error -- tighter where physics is well-satisfied, wider where it is violated. Additionally, we prove that FNO's translation equivariance creates a fundamental approximation barrier for PDEs with Dirichlet boundary conditions, and show that coordinate channels resolve this with up to 63x error reduction. We validate PI-CP across six physics scenarios -- heat conduction (2D/3D), structural mechanics (2D/3D), Darcy flow, and Navier-Stokes -- demonstrating consistent 89-91% coverage for all four Conformal methods, while MC Dropout and Deep Ensembles are unstable (82-100%). FNO outperforms CNN and DeepONet by 10-12x.

Earth system modeling is shifting from task-specific predictors toward foundation models with general spatiotemporal representation capabilities. Although these models can jointly encode dynamic Earth fields, external forcings, and static geographic context for multistep forecasting, accurate point predictions or statistically calibrated intervals alone are insufficient for high-impact applications such as extremeweather warning, flood control, renewable-energy dispatch, and emergency resource allocation. What matters in practice is whether predictive uncertainty can be translated into reliable decision risk under specific actions, loss functions, and risk preferences. We propose a decision-oriented uncertainty quantification framework for Earth system spatiotemporal foundation models. The framework produces predictive distributions of future states and uses a decision risk adapter to map forecast samples, decision context, and utility functions into action-conditional risks. A utility-aware calibration module further enforces reliability at the downstream decision-loss level rather than only at the forecast-value level. Calibrated risks are then used to select warning, dispatch, inspection, or resource-allocation actions. Compared with the strongest baseline, the proposed method reduces decision regret by 18.7%, lowers the missed-event rate from 14.2% to 9.1%, and improves expected utility by 11.6%, while maintaining 90.4% predictive coverage and reducing decision calibration error from 0.083 to 0.047. These results suggest that decision-oriented uncertainty quantification can improve the robustness and operational value of Earth system foundation models in risk-sensitive applications.

We address the challenge of scalable uncertainty quantification in large-scale scientific applications, where complex state-of-the-art machine learning methods are often computationally infeasible. Our primary contribution is a simple yet effective empirical Bayes method for automatically tuning the hyperparameters of a flexible, heteroscedastic Spectral-normalized Neural Gaussian Process. This approach retains the expressiveness and uncertainty-awareness of semi-Bayesian neural models while significantly reducing the computational burden by integrating hyperparameter learning directly into the training loop. We demonstrate the practical impact of our method on the task of estimating the dynamic aperture in circular particle accelerators, a fundamental problem in high-energy physics colliders and storage rings, using simulation data from the case of the Large Hadron Collider at CERN. Traditional approaches to DA estimation require extensive particle-tracking simulations, which are prohibitively time-consuming and resource-intensive. Our results show that the proposed method achieves competitive predictive performance and well-calibrated uncertainty estimates at much lower computational cost than state-of-the-art approaches. We stress that, beyond this application, the proposed empirical Bayes framework offers a general solution for training heteroscedastic neural models in situations where manual hyperparameter tuning is impractical. Accordingly, we anticipate that this framework can be applied to other domains that encounter comparable computational limitations.

Reliable operation of modern distribution networks requires timely identification of operational risks and anomalous events under pervasive uncertainty. In practice, operators must identify risks that are inherent in stochastic yet in-distribution conditions, and anomalies that correspond to out-of-distribution behaviors such as unusual load patterns, extreme weather or cyber-physical attacks. This paper addresses this joint risk and anomaly identification problem for optimal distribution network operation and proposes a deep reinforcement learning framework that is explicitly uncertainty aware. We integrate distributional and Bayesian deep reinforcement learning to realize a second- order uncertainty quantification scheme that decomposes total uncertainty into aleatoric and epistemic components, which are respectively used to characterize inherent risk and out-of- distribution anomalies. The resulting epistemic estimates drive both exploration during training and out-of-distribution detec- tion with fallback control during deployment, whereas aleatoric estimates are used to characterize intrinsic operational risk. Simulation results demonstrate the performance of our DRL agent and the effectiveness of the uncertainty quantification.

Machine learning interatomic potentials bridge the gap between quantum chemical precision and classical computational speed, enabling molecular dynamics simulations with first-principles accuracy. Their reliability is often improved through active learning, which iteratively expands the training set by identifying uncertain, out-of-distribution configurations. Existing uncertainty-quantification methods often involve a trade-off between computational cost and reliability, and generally cannot account for redundancy as an acquisition batch is assembled. Here, we introduce AdaptNTK, a single-model framework that measures uncertainty as a regularized Mahalanobis distance in empirical neural tangent kernel (NTK) feature space. With the NTK features fixed during acquisition, the uncertainty depends on the acquired configurations but not their reference labels. This allows the uncertainty to be updated recursively after each selection without retraining, reducing redundancy within an acquisition batch. On held-out rMD17 data, AdaptNTK achieves the highest mean correlations with force errors (Spearman 0.68, Pearson 0.71) and matches a three-member ensemble in error retention. In active learning experiments, AdaptNTK achieves the lowest force errors across rMD17 and Transition-1X, with particularly strong performance on transition-state configurations in Transition-1X. AdaptNTK provides a 2.6-fold speedup per Transition-1X cycle relative to the ensemble, providing efficient single-model uncertainty estimation with sequential updates for data-efficient active learning.

Uncertainty quantification from finite data is central to machine learning, optimization, and automation systems, where decisions must remain reliable under limited samples and test-time distribution shift. Conformal prediction (CP) and distributionally robust optimization (DRO) offer two complementary approaches: CP constructs data-dependent prediction sets with distribution-free finite-sample validity under exchangeability, while DRO optimizes worst-case performance over an ambiguity set around an empirical distribution. We develop a unified probabilistic perspective on CP and DRO by viewing both as ways to turn finite calibration data into a data-dependent quantile estimator that a test score falls below with high probability. From this perspective, CP and DRO correct the empirical quantile along two coordinates of the same family of estimators: CP inflates the quantile level, whereas DRO shifts the quantile value through an ambiguity radius. Both methods provide the same calibration-conditional guarantee for the true distribution, requiring the target coverage to hold with high probability over the calibration sample. Their constructions differ, however: CP uses a closed-form, distribution-free level correction, while DRO uses a value-space correction whose certified radius depends on properties of the unknown distribution and additionally guarantees coverage uniformly over the ambiguity set. This distinction emerges in the tails of the score distribution. Because CP relies on sparse upper-tail order statistics of the calibration samples, its level inflation barely moves the estimator when those samples are dense near the target quantile but overshoots when they are sparse, whereas a well-chosen DRO radius corrects in value space and may avoid this overshoot.

LLM-based multi-agent systems (MAS) solve complex tasks through communication among role-specialized agents. However, inter-agent dependencies introduce reliability risks beyond isolated agent failures. For instance, errors in intermediate messages could be inherited and amplified by downstream agents. Existing uncertainty quantification (UQ) methods mainly target isolated responses or single-agent reasoning, and therefore fail to capture uncertainty propagation in MAS. To this end, we propose PropUQ-MAS, an error propagation-aware UQ framework that represents MAS execution as a communication-structured graph and estimates each step's reliability by combining local uncertainty with uncertainty inherited from upstream messages. Extensive experiments demonstrate that PropUQ-MAS consistently improves UQ in MAS, with average relative gains of +6.10% in AUROC and +47.58% in PRR.

Structure-preserving machine learning embeds physical structure directly into model architectures, yet uncertainty quantification (UQ) for such hard-constrained models remains limited because standard UQ methods may violate the encoded admissibility conditions, require architectural modifications, or impose substantial computational costs. In this work, we propose Structure-Preserving Epistemic Neural Networks (S-PENNs), a general framework for UQ in scientific machine learning models with hard architectural constraints, and instantiate it for GENERIC (General Equation for Non-Equilibrium Reversible-Irreversible Coupling) dynamics. S-PENNs preserve the structural constraints of a pretrained model by attaching lightweight epinets to its constrained components, ensuring that every sampled realization remains physically admissible by construction. When applied to GENERIC dynamics, such a proposed framework yields thermodynamically consistent rollouts that preserve the first and second laws. Furthermore, we combine S-PENNs with split conformal prediction as a post-hoc calibration method to produce prediction intervals with finite-sample marginal coverage guarantees. We validate S-PENNs on three numerical examples: a harmonic oscillator coupled to a heat bath and an idealized chemical motor, both governed by ODEs, and a one-dimensional viscoplastic model governed by PDEs. Across all three examples, S-PENNs produce thermodynamically consistent stochastic realizations and well-calibrated prediction intervals while reducing the computational cost by about one to three orders of magnitude compared to deep ensembles. Although the present study focuses on GENERIC dynamics, S-PENNs can be extended more broadly to scientific machine learning models in computational mechanics with either hard or soft constraints.

Uncertainty quantification (UQ) methods for language models are typically evaluated on single-turn outputs, where uncertainty is attached to one generated answer. For LLM agents, however, the unit of observation is an interactive trajectory, where the model can ask clarifying questions, call tools, update state, and make intermediate decisions whose errors propagate to the final outcome. We study whether three common families of single-turn UQ methods transfer to this setting. Across five LLMs and four multi-turn tool-use datasets from BFCL-v4 and $τ^2$-bench, we evaluate white-box scorers based on action-token probabilities, black-box consistency scorers based on resampled trajectories, and reflexive scorers based on model self-assessment of the trajectory. We find that transfer is often useful but uneven. Token-probability scores are highly sensitive to the choice of aggregator used across turns, reflexive scores provide the strongest low-cost baseline in most evaluated settings, and black-box self-consistency is often the strongest UQ family, with trajectory-equivalence and action-set consistency typically ranking highest among its variants. These results suggest that UQ methods developed for single generations should be revalidated at the trajectory level, with careful attention to the consistency measurement, aggregator choice, and computational budget.

Reliable clinical deployment of machine learning requires models that know when they are likely to fail, particularly for subgroups underrepresented in training data. A common case is pediatric care, where models trained on adult cohorts can silently under-perform on children with no indication that something has gone wrong. As retraining with labeled pediatric data is often infeasible, detecting such failures at inference time is a critical clinical need. Building on the VIDS (Variational Inference under Distribution Shifts) framework, we introduce VIDS-Seg, which applies amortized variational inference over a lightweight prediction head to make this adaptive, OOD-aware prior tractable for dense image segmentation. We evaluate VIDS-Seg on left ventricular segmentation in echocardiography, a setting where pediatric anatomy differs systematically from the adult population most segmentation models are trained on, training on an adult cohort (EchoNet-Dynamic) and evaluating zero-shot on a pediatric cohort (EchoNet-Pediatric). Across all age strata, VIDS-Seg matches competitive baselines in segmentation accuracy while producing substantially higher spatial correspondence between predicted uncertainty and segmentation error, an advantage that persists even after applying temperature scaling to all baselines. Downstream, it yields more accurate and stable ejection fraction estimates and more reliable detection of cardiac malfunction in the infant subgroup. Our results indicate that OOD-aware uncertainty quantification can serve as a practical safety layer for deployed segmentation models, enabling detection of silent failures in underrepresented subgroups without retraining or additional labeled data.

The daily allocation of the finite 24-hour time budget is strongly associated with physical, mental, and cognitive health. While predictive models can estimate the relationship between time-use compositions and health outcomes such as body mass index, life satisfaction, and cognition, most optimization approaches focus only on maximizing expected benefit and do not consider the uncertainty inherent in data-driven prediction. Ignoring uncertainty in health-related decisions can lead to unrealistic time-use recommendations. To address this gap, we introduce an uncertainty quantification Quality Diversity (QD) framework for a more reliable time-use recommendation. Objective functions are derived using compositional data analysis using a large child cohort dataset n > 1000, to capture the relationship between daily activity compositions and multiple health indicators. We develop a new approach that incorporates predictive uncertainty into QD processes and produces more reliable recommendations that balance the expected health benefits with the confidence of the model. We explore the solution space through variable-based and objective-based behavioral representations, revealing diverse high-quality time-use composition and explicit relationships between health outcomes under uncertainty. By embedding uncertainty directly into optimization, our framework shifts the time-use recommendations toward regions of lower uncertainty while preserving high-quality structures for more reliable decision-making in behavioral health.

Accurate Uncertainty Quantification (UQ) is critical for reliable deployment of Large Language Models (LLMs), yet traditional probability-based metrics often fail to capture the model's true epistemic state. While recent mechanistic approaches leverage hidden state dynamics, they typically aggregate residual stream updates, conflating the distinct roles of parametric memory (Feed-Forward Networks) and contextual processing (Attention). We argue that this aggregation obscures fine-grained mechanistic conflicts, such as memory-context misalignment, that are fundamental indicators of uncertainty. To address this, we introduce \textbf{D}ecoupled \textbf{U}pdate \textbf{D}ynamics \textbf{(DUD)}, a framework that explicitly decouples FFN and Attention contributions via noise-induced causal interventions. By quantifying the independent restoration capabilities of each module, we construct a dual-stream dynamic profile that captures the model's internal fragility. Extensive experiments demonstrate that DUD significantly outperforms state-of-the-art baselines in both uncertainty estimation and calibration, while exhibiting superior cross-dataset generalization, validating decoupled dynamics as a robust proxy for model faithfulness.

Non-intrusive reduced-order models (NIROMs) have become a standard tool for approximating parametric partial differential equations from computer design of experiments while significantly reducing computational costs. However, assessing the reliability of their predictions remains a major challenge, particularly in extrapolation regimes or under limited training data. In this work, we introduce a framework for quantifying model-form uncertainty in NIROMs by combining a perturbative stochastic representation of reduced bases with distribution-free conformal-type methods. Starting from a deterministic reduced basis constructed from snapshot matrices, we model uncertainty through random perturbations defined on the Stiefel manifold, directed along the discarded modes, yielding stochastic reduced-order approximations whose induced variance reflects the basis-truncation error. A transport approximation gives a closed-form posterior variance that separates basis-induced from regression-induced uncertainty, without re-training the underlying Gaussian processes. We include this posterior variance within a conformal risk control calibration framework, that provides prediction sets with coordinate miscoverage guarantees. The calibration factor produced by this framework is itself an interpretable, scalar diagnostic of the quality of the uncertainty estimate. The methodology is evaluated on parametric PDE benchmarks and an industrial tire-manufacturing calendering process. Numerical experiments demonstrate reliable, locally informative uncertainty quantification that goes beyond the Gaussian predictive variance.

Asked to animate the same modern artwork under different random seeds, a text to video model returns visibly different films, one reading per seed. Because modern art is ambiguous by intent, this disagreement is signal, not noise. Yet prevailing uncertainty quantification (UQ) collapses a set of generations to a dispersion scalar that says how much the seeds differ but not how: it cannot tell a compact interpretation from a dominant reading plus an outlier, two competing modes, or diffuse instability, nor whether the set still contains a rendering faithful to the original. We present the first study of the structure of generative uncertainty for modern art animation, and a reusable protocol for identifying source blind multiseed uncertainty: a suite of seven source blind and six reference aware estimators; a distributional profile (robust spread, outlier influence, explicit topology, multimodality, anisotropy, leave one seed influence, reference coverage); a distribution model ablation (vMF, Kent, ACG, Student t, kernel, mixture); eight identification questions; and an artwork level statistical protocol. We build the first corpus: 250 modern artwork captions rendered by Wan2.1 14B under four seeds (1000 videos) across 4 encoders, artworks withheld from generation. As a diagnostic the protocol succeeds: it classifies seed set topology at balanced accuracy 0.98 (chance 0.25), isolates the outlier configuration at AUROC 1.00 where a scalar reaches only 0.35, and splits high uncertainty artworks into reference covering (n=97) and reference missing (n=56) diversity, reliably from three seeds and across encoders.

Large language models (LLMs) can generate fluent reasoning traces that nevertheless lead to incorrect answers, making response-level uncertainty estimation important for abstention, human review, and adaptive compute allocation. Existing approaches generally fall into three categories: passive single-trace methods use token-level confidence signals, sampling-based methods compare multiple complete traces at higher generation cost, and active prefix-based methods probe partial traces to study answer stabilization or preference transitions. However, none actively re-elicits an answer from a completed reasoning trace to measure its consistency with and support for the original answer. To address this gap, we introduce Trace-Conditioned Answer Consistency (TrAC), a correctness-supervised uncertainty quantification framework that combines active and passive signals anchored to one completed reasoning trace. Its active component, Prefix-Conditioned Elicitation (PCE), re-elicits a short answer conditioned on the completed trace and represents both its consistency with the original answer and its token-level probabilistic support. Its passive component, Trace Uncertainty Profile (TUP), summarizes how token-level uncertainty evolves throughout the original generation without additional decoding. A lightweight head then integrates the two representations into a response-correctness score. Across five mathematical reasoning benchmarks and three LLM families, TrAC improves macro AUROC by 1.8% and reduces AURC by 3.4% relative to eight-sample self-consistency, while using one complete reasoning trace and a short cached answer probe. When eight samples are already available, augmenting sample consensus with re-elicitation further improves macro AUROC by 4.3% and reduces AURC by 8.3%, without additional full-trace generation.

Although large language models (LLMs) can produce fluent spatial reasoning traces, their intermediate relations may fail to support the final conclusion, making token-level confidence insufficient for final-answer reliability estimation. Existing formal verifiers provide stronger semantic evidence, but their applicability is partial: a parsed claim need not yield a definite semantic verdict. To address this issue, we introduce SymboUQ, a symbolic uncertainty quantification framework that estimates final-answer reliability from reasoning traces by distinguishing symbolizability, whether a claim can be represented in the verifier's formal language, from semantic determinacy, whether its execution yields an entailed or contradicted verdict rather than an unknown or not-evaluable outcome. SymboUQ comprises (i) a Layout Auditor that executes ordered spatial claims and extracts feasibility, conflict, and repair evidence; (ii) a label-free Determinacy Profile that characterizes effective executable coverage; and (iii) a Determinacy-Aware Reliability Composer that integrates constraint-based, representation-based, and decoding-based scores according to verifier applicability. Extensive experiments on five spatial reasoning benchmarks with four frozen LLM backbones show that SymboUQ achieves approximately an 8% relative improvement in AUROC and a 7% relative reduction in class-balanced Brier loss over the strongest baseline.

Active 3D reconstruction relies on active view selection to maximize reconstruction fidelity under limited capture budgets. However, most existing methods rely on surrogate signals such as parameter uncertainty or geometric heuristics, but these signals are often misaligned with the ultimate goal: the fidelity of rendered predictions. We propose GO-PRE, a goal-oriented next-best-view selection framework that explicitly targets information gain in the prediction space. Specifically, we formulate the objective as maximizing the reduction of the average marginal predictive entropy over a user-specified target view manifold. GO-PRE supports interactive goal specification and yields an efficient acquisition rule that enables real-time computation of information gain. Extensive experiments across benchmarks demonstrate that GO-PRE consistently improves active reconstruction performance and provides more reliable uncertainty quantification compared to state-of-the-art methods.

Variance-based global sensitivity analysis (GSA) plays a key role in uncertainty quantification by identifying the contributions of uncertain inputs to the variability of the model response. The repeated model evaluations required for these tasks are often prohibitively expensive; surrogate models provide an efficient alternative by constructing inexpensive approximations of the underlying system response. Constructing surrogate models that combine scalability and interpretability for systems with high-dimensional stochastic inputs and functional responses remains challenging, particularly when sensitivity estimates are required across spatial or temporal domains. Polynomial chaos expansion (PCE) provides an effective framework for uncertainty propagation and sensitivity analysis due to its orthogonal structure and direct relationship with variance-based sensitivity measures. However, PCE suffers from the curse of dimensionality, whose computational burden is amplified for problems with functional responses. In this work, we introduce the Structured Neural Chaos (sNC) expansion as a surrogate modeling framework for variance-based GSA, inspired by the interpretability and orthogonal structure of PCE. The proposed framework retains the interpretability of structured decompositions while leveraging the expressive power of neural networks. The sNC expansion mirrors a truncated functional ANOVA decomposition, where each interaction component admits a separable low-rank approximation whose basis functions and coefficients are parameterized by neural networks. The expansion is constructed sequentially, adaptively identifying the dominant modes within each ANOVA subspace and determining the effective complexity of the representation. The resulting structure enables the extraction of statistical and sensitivity quantities directly from the coefficients of the sNC expansion at negligible cost.

The deployment of deep neural networks in safety-critical domains demands reliable estimates of predictive confidence, yet conventional architectures lack principled uncertainty quantification. This survey provides a structured, critical review of methods for Uncertainty Quantification (UQ) in deep learning, scoped to ensemble-based and approximate Bayesian approaches and the measures used to summarize their outputs. Relative to existing UQ surveys, our contribution is depth on efficient ensemble approximations and single-pass methods, and a unified treatment that separates the method producing a predictive distribution from the measure that summarizes its uncertainty. We organize methods into five families: Bayesian neural networks, Monte Carlo Dropout, deep ensembles, efficient ensemble approximations, and last-layer or single-pass approaches. We situate adjacent work on evidential and prior networks, conformal prediction, and post-hoc calibration, together with the decision-time tasks of out-of-distribution detection and selective prediction. For each, we examine theoretical motivation, implementation, empirical performance, and limitations. We then review ensemble diversity theory and uncertainty measures and their decompositions, contrasting the entropy decomposition with pairwise divergence measures, and consolidate evaluation methodology so that our qualitative comparisons share a common basis. We close with a brief treatment of uncertainty in large language models and open research directions, including efficient epistemic measures for classification, last-layer diversity, diversity and calibration under shift, and hybrid architectures.

High-stakes decision systems in credit scoring, fraud detection, healthcare, and industrial safety require reliable uncertainty quantification under severe class imbalance and asymmetric error costs. Standard marginal conformal prediction (CP) provides valid overall coverage guarantees; however, we show that it severely under-covers rare, costly minority classes, with minority-class coverage dropping to as low as 0.5% on certain datasets. To characterize and address this limitation, we conduct a comprehensive benchmark comparing marginal CP, class-conditional (Mondrian) CP, and cost-controlled abstention mechanisms across 15 real-world imbalanced tabular datasets, 7 classification models, 3 probability calibration techniques, and 10 random seeds, resulting in 3,150 experimental runs. Our results show that Mondrian CP restores valid minority-class coverage, achieving an average minority-coverage improvement of 61.7 percentage points over marginal CP (p < 1e-80). Furthermore, combining Mondrian CP with cost-controlled abstention significantly reduces expected decision cost compared with standard decision boundaries, confidence-based rejectors, and risk-controlled rejectors under realistic human review budgets. We further quantify dataset-specific break-even thresholds at which deferring ambiguous instances to human experts becomes cost-effective. These findings provide practical guidance for deploying distribution-free, cost-aware uncertainty quantification in high-stakes decision support systems.

Conformal prediction (CP) provides distribution-free uncertainty quantification, and its extension to graphs is an active research direction. Diffused Adaptive Prediction Sets (DAPS) is a widely used graph-aware diffusion baseline, propagating Adaptive Prediction Sets (APS) non-conformity scores along edges with a uniform coefficient $λ$. We identify a fundamental shortcoming of this design: the uniform low-pass diffusion presupposes graph homophily and proves detrimental on heterophilic graphs, enlarging the mean prediction-set size by up to 10.6% relative to plain APS. To mitigate this, we propose HeAD-CP, a family of node-wise diffusion variants whose coefficients are determined by a label-free local-homophily estimate derived from the GNN softmax. Three variants, namely signed-$γ$, edge-compatibility, and a DAPS-baseline-with-correction, are most effective at extreme heterophily, intermediate heterophily, and moderate-to-high homophily, respectively, and all preserve the marginal coverage guarantee. On ten benchmarks, the HeAD-CP family stays at or below plain APS on every dataset, while DAPS exceeds APS on six. The post-hoc oracle over the family improves over DAPS on 8/10 datasets at $p<0.01$ (paired Wilcoxon), with the largest gains on heterophilic graphs (10.3% on Texas); on the two homophilic datasets where DAPS still wins (CiteSeer, PubMed), it retains a marginal advantage of at most 0.002, statistically insignificant on CiteSeer ($p=0.23$). Designing a calibrated label-free selector that approaches this oracle is the main outstanding empirical question.

A Last-Layer Ensemble (LLE), $K$ linear units on one shared frozen feature map, is an efficient single-pass approach to the disagreement-based epistemic uncertainty for out-of-distribution (OOD) detection. Its weakness is that members share the backbone gradient and can converge toward the same function, collapsing the inter-member diversity the signal depends on. Whether last-layer diversity can be restored, and what mitigates the collapse, is an open question. The weight-orthonormality defining Orthonormal Certificates (OC), the weight-orthonormal special case of the LLE, is only an indirect correction; it decorrelates the weights of the members, not their predictions. Here, we instead target the collapse directly in function space, with a Covariance Last-Layer Ensemble (cov-LLE) that places a direct covariance penalty on member activations. Cov-LLE restores the function-space diversity that weight-orthonormality cannot, and at matched $K$ recovers much of the diversity and calibration of a deep ensemble at $1\times$ backbone cost (in-distribution prediction variance $0.05\!\to\!9.3$ vs. $22.1$ ($\times10^{-3}$), and ECE $0.135\!\to\!0.090$ vs. $0.035$, for a $K\times$-cost deep ensemble), at no cost to accuracy. Viewing OC as a last-layer ensemble also organizes detectors into a two-axis taxonomy (by how their units are trained and how their outputs are scored) and exposes the OC score as a magnitude, motivating a scale-invariant, label-free direction score that repairs its near-OOD failure, adding $+0.16$ to $+0.18$ ROC AUC on every backbone.

Constitutive modeling under uncertainty remains a central challenge for reliable mechanics simulations, particularly when the available stress-deformation data are sparse, noisy, or heterogeneous. We propose interval and fuzzy physics-augmented neural networks (iPANNs and fPANNs) for uncertainty-aware hyperelastic constitutive modeling. iPANNs learn sparse lower, mean, and upper free energy density branches whose stresses, obtained by automatic differentiation, ultimately enclose noisy stress observations. In contrast to this deterministic interval description, fPANNs embed the learned iPANN branches into a fuzzy-set representation through alpha-cut interpolation, yielding a nested family of admissible responses. iPANNs and fPANNs encode mechanistic constraints - preserving objectivity, consistency and promoting polyconvexity - and smoothed L0 regularization promotes interpretable energy representations. The bound models are trained through a two-stage transfer-learning procedure in which a sparse mean constitutive response is learned first and then fine-tuned into lower and upper energy branches. We evaluate the framework on synthetic isotropic hyperelastic data with heteroscedastic noise, varying random realizations, shifted noise means, and varying noise magnitudes. The results show that the learned bounds enclose noisy stress observations while generalizing to the test set. Further, we examine the propagation of uncertainty through the mean, upper and lower bound predictions of the learned iPANN models in a finite element setting. The proposed framework provides a compact, physics-consistent route for distribution-free aleatoric uncertainty quantification in hyperelastic constitutive modeling, and propagation in downstream finite element simulations.

This Good Practice Guide presents work done in the QUMPHY project (Uncertainty quantification for machine learning models applied to photoplethysmography signals) that considered both machine learning and uncertainty quantification for problems which used photoplethysmography (PPG) signals from wearable devices as input. It provides high-level guidance on what types of machine learning model might be used and how different models compare when applied to both regression and classification tasks. It provides guidance on the implementation of different methods for uncertainty quantification, covering both model-dependent and model-independent techniques, and on the validation of the results provided by those methods. It also describes six benchmark problems together with pointers to different benchmark datasets for each problem. Software is described that can assist practitioners in implementing the methods described herein and there is a brief consideration of ethical issues. It concludes with a summary and recommendations.

Managing massive crowds during infrequent special events requires reliable real-time pedestrian-flow forecasting to ensure public safety and operational efficiency. However, supervised forecasting methods face limitations in these contexts due to scarce historical data, heterogeneous data distributions, and short in-event observation windows. To effectively support operational decision-making, forecasts should provide not only accurate point estimates but also informative predictive uncertainty. Probabilistic uncertainty quantification plays a critical role in this aspect, particularly capturing sudden volatility and tail risks. This paper investigates pretrained time series foundation models as a lightweight approach for zero-shot probabilistic forecasting without extensive local retraining. Using decision-oriented metrics tailored to short events, we conduct a comprehensive assessment of two time series foundation models on crowd forecasting, with the SAIL2025 event as a use case. We then distill practical insights for crowd managers, specifying when zero-shot forecasts remain operationally reliable.

A point prediction that is well calibrated on average can still be systematically biased conditional on its own value, undermining its use in downstream decision-making. We consider two objectives for reliable uncertainty quantification: self-calibration, requiring a point prediction to be unbiased conditional on its own value, and prediction-conditional validity, requiring a prediction interval to attain nominal coverage conditional on the prediction. Self-Calibrating Conformal Prediction (SC-CP) attains both objectives exactly in finite samples, but requires refitting its calibrator for every candidate outcome, which is computationally prohibitive for continuous outcomes. We propose Isotonic Conformal Prediction (ICP), a framework that decouples calibration from prediction-set construction by fitting a single isotonic recalibration map and constructing prediction intervals within strata of similar recalibrated predictions. Within this framework we develop two procedures. Split Isotonic Conformal Prediction (SICP) attains prediction-conditional validity in finite samples and self-calibration asymptotically, at the computational cost of split conformal prediction. Transductive Isotonic Conformal Prediction (TICP) attains both objectives exactly in finite samples through a per-test-point inner loop that avoids refitting the isotonic calibrator. On synthetic heteroscedastic regression problems and a real-world healthcare-utilization dataset, both procedures match the coverage of SC-CP at substantially lower computational cost.

Safe model-based reinforcement learning (RL) often bridges control-theoretic analysis and RL for robots to safely explore (partially) unknown system dynamics while deriving control actions for task efficiency. The control performance and safety assurance typically rely on prior knowledge of partially modeled nominal system dynamics and the data-driven models that compensate for residual model uncertainties. However, existing methods often overlook the structure of residual model uncertainties (e.g., components affine in control), which could lead to overly conservative robot behaviors or invalid safety guarantees under the safe learning-based controllers. This paper proposes a safe reinforcement learning framework that learns control-affine dynamics with a certifiable data-driven safe policy using control barrier functions (CBF). Specifically, we first use Control-Affine Random Fourier Features (ARFF) to model robot dynamics in a control-affine form, which offers computational efficiency that scales with dataset size and reduces potential model bias for model-based reinforcement learning. Then, a model-free, efficient uncertainty quantification method using adaptive conformal prediction (ACP) is applied to quantify the uncertainty in the safety constraint arising from the learned control-affine dynamics. This allows for data-driven safety assurance amenable to principled and efficient controller synthesis with CBF. Simulation results on the cartpole and the 3D quadrotor platforms demonstrate the effectiveness of the proposed framework.

Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows. Active learning can reduce this cost, but standard model-committee uncertainty is impractical for foundation MLFFs because each committee member requires a separate fine-tuning run. We present an active-learning workflow based on last-layer-projection regression (LLPR), a forward-pass-cheap per-configuration uncertainty estimator. Across molecular, condensed-phase, and electrolyte systems, LLPR identifies compact, high-value training sets that recover full-data accuracy using only a small fraction of electronic-structure labels. In foundation-model fine-tuning, LLPR-selected configurations reach the full-pool fine-tuning ceiling with substantially fewer labels than random selection. In iterative electrolyte fine-tuning, LLPR detects unphysical local coordination before DFT labelling, provides an absolute force-error threshold, and enables automatic termination of the learning loop. The resulting models reproduce reference density and ion-coordination structure, providing a scalable uncertainty-quantification strategy across MLFF training regimes.

Reliable uncertainty quantification is essential for integrating solar and wind generation into modern power systems, where operators must weigh risk rather than act on point forecasts alone. Existing probabilistic methods, however, often either lack finite-sample validity or require per-site recalibration, so a single model rarely transfers across the diverse climates of a dispersed generation fleet. This paper proposes a heteroscedastic, asymmetric, group-conditional split-conformal framework built on a bootstrap-diverse XGBoost ensemble, producing prediction intervals that adapt in width to local difficulty while retaining distribution-free coverage guarantees. A single fixed specification, with no per-site or per-horizon tuning, is evaluated across four climatologically distinct sites spanning both hemispheres, at horizons of 1 to 12 hours, for both solar irradiance and wind speed. The framework holds near-nominal coverage on both targets and reduces the Interval Score by up to 35% relative to competitive baselines, with the calibration and sharpness of its intervals shown to be properties of the method rather than of site-specific tuning.

Vibration-based damage identification in civil infrastructure is a challenging, ill-posed inverse problem due to measurement noise, sparse sensor arrays, and environmental variability. While deep learning is powerful for system identification, deterministic approaches lack reliable uncertainty quantification and can yield physically inconsistent results. This work proposes a robust probabilistic Scientific Machine Learning (SciML) framework: a physics-informed Gaussian copula variational autoencoder (PI-GCVAE) for structural health monitoring (SHM). First, we eliminate the need for data-driven surrogates by embedding a differentiable numerical eigenvalue solver directly into the VAE architecture. This ensures that latent space samples satisfy the governing equations of structural dynamics, reducing the trainable parameter space and improving generalization. Second, we replace the conventional independence assumption of latent variables with a Gaussian copula. This model captures complex, physics-dependent spatial cross-correlations between adjacent structural elements, defining feasible solutions while accounting for inherent system variability and measurement errors. Third, compared with alternatives such as Gaussian mixtures, our copula-based VAE provides an efficient distributional model for high-dimensional, strongly correlated latent spaces. We validate the approach using a synthetic dataset of a simply supported bridge subjected to various damage scenarios and corrupted with stochastic Gaussian noise. Synthetic data enables exhaustive validation against ground-truth stiffness values unavailable in practice. Results demonstrate that the PI-GCVAE accurately recovers the true posterior distribution, achieving 77.2% coverage. The proposed framework provides a reliable, scalable tool for early-stage damage diagnosis in operating bridges.

Reliably quantifying predictive uncertainty is difficult for complex, high-dimensional, or misspecified models. Both fully Bayesian and bootstrap resampling methods provide principled uncertainty estimates but are often too expensive for modern machine-learning models because they require posterior sampling or repeated model refitting. We introduce Ribbon, a scalable approximation to Dirichlet-reweighted bootstrap uncertainty. Ribbon replaces repeated refitting with an influence-function linearization around a single fitted model, preserving the first-order data-reweighting structure of the Bayesian bootstrap while requiring only post-hoc linear algebra. Ribbon approximates the Bayesian-bootstrap or weighted-likelihood-bootstrap refitting target. With a general concentration parameter, Ribbon gives a calibrated Dirichlet-reweighting family whose uncertainty scale can be tuned on validation data. We show that Ribbon is asymptotically equivalent to a flat-prior Laplace approximation under correct likelihood specification and recovers the robust sandwich covariance under misspecification. Across synthetic regression, MNIST classification, and California Housing benchmarks, Ribbon provides competitive predictive performance and improved calibration in several settings while avoiding repeated model retraining.

Quantifying the evolution of uncertainty is critical to both probabilistic forecasting and data assimilation in numerical weather prediction. In this study, we investigate the applicability of conformal prediction (CP), a recent machine learning (ML) method, to quantify uncertainty in a controlled, idealized setting. We use the one dimensional modified shallow water model, designed to mimic the convective process. CP provides a set of possible outcomes with a chosen confidence level. Here, we compare and evaluate the average empirical coverage, the average interval length, miss low, miss high and average interval score loss (AISL) for three variants of CP, namely a) Standard CP, b) Normalized CP and c) Conformalized Quantile Regression. We further compare these CP-based uncertainty estimates with traditional ensemble-based measures such as standard deviation intervals and ensemble spread. In addition, we investigate the integration of CP-derived uncertainty within the data assimilation cycle through CP perturbations. Our results highlight the strengths and limitations of each approach, providing insight into the effectiveness of CP to complement common ensemble-based uncertainty quantification in simplified atmospheric models.

Computer-use agents turn vision-language model (VLM) predictions into executable GUI clicks, so reliable uncertainty estimates are essential for rejection, calibration, miss-severity ranking, and spatial safety regions. Yet evidence on post-hoc uncertainty quantification (UQ) for these agents is fragmented across isolated model and dataset pairs, leaving it unclear whether UQ rankings stay stable when the agent, benchmark, or observable interface changes. We present Argus, a cross-regime benchmark for post-hoc UQ in single-step executable GUI grounding: a 27-method open-weight matrix over 4 VLM agents and 4 datasets, plus an 8-method closed-source matrix across 3 frontier vendors where logits, hidden states, and attention maps are unavailable. Evaluated methods span logit-based scores, sampling and consistency measures, hidden-state and density estimators (Mahalanobis, SAPLMA), attention-based scores, P(True) and verbalised-confidence prompting, and split-conformal prediction. The main finding is selective transfer: UQ rankings are stable across datasets for a fixed model, but degrade across model classes and observable interfaces. Hidden-state and density methods are the most stable open-weight family, while CoCoA-1MCA, Focus, sampling-based scores, and verbalised self-assessment win in specific regimes. Within-model ranking transfer is strong (Spearman rho up to 0.969), but cross-tier transfer to closed-source vendors averages only +0.08, so closed-source UQ should be reranked on the target rather than extrapolated. Conformal click regions show score-level discrimination is not enough for deployment: locally weighted disks shrink radii by 40-60% when the plug-in UQ is calibrated, but coverage degrades under calibration-test or interface mismatch. We release per-item records, calibration/test splits, UQ scores, and analysis scripts for regime-aware UQ selection in GUI agents.

Efficient uncertainty quantification (UQ) is essential for trustworthy large-scale learning. Existing UQ methods for regression tasks mainly operate under the assumption that the conditional label marginal satisfies single-peak parametric models, e.g., Gaussians, where the negative log-likelihood function simplifies to the mean square error. However, such single-peak assumptions fail in regression tasks featuring multi-modal distributions. On the other hand, semi-parametric methods which achieve strong regression performance for multi-modal distributions often lack efficient quantification on their prediction variances. In this work, we extend UQ techniques based on Variational Bayesian Inference (VBI) to two widely used semi-parametric regression models that yield histogram-like reconstructions of the conditional label densities: Quantile Regression (QR) and Classification Restoration (CR). Our approach introduces a unified, distribution-agnostic framework that simultaneously achieves accurate estimation of complex conditional distributions and highly efficient UQ. Theoretically, our method is grounded in novel formulations of QR and CR within the VBI framework, yielding analytic Evidence Lower Bounds (ELBO) to streamline training and a closed-form or analytically approximated predictive density for efficient inference. Empirically, we evaluate our methods on three large-scale regression benchmarks with multi-modal label distributions. Our framework outperforms state-of-the-art multi-modal regression baselines, and even matches predictive performance of computationally expensive ensemble models. Furthermore, by leveraging epistemic uncertainty estimation, our approach enables highly data-efficient active learning strategies.

Recent advancements in Large Language Models (LLMs) have enabled sophisticated reasoning and content generation, yet their inherent stochasticity poses significant challenges for ensuring predictive credibility. While traditional uncertainty taxonomy paradigms, such as the dichotomy of aleatoric and epistemic uncertainties, provide conceptual foundations, they often fail to capture the multi-component and multi-stage nature of LLM generation and struggle to evaluate the effectiveness of various Uncertainty Quantification (UQ) methods. In this paper, we propose a granular uncertainty taxonomy that systematically attributes LLM uncertainty into input-level, parameter-level, token-level, and decoding-process sources. Correspondingly, we categorize existing UQ methods into Bayesian, ensemble, consensus-based, and single-pass approaches. Furthermore, we introduce a comprehensive evaluation framework covering diverse generation settings and metrics. We empirically evaluate 21 typical UQ methods across three prominent LLM families, including Qwen3, Llama 3.2, and DeepSeek-V3, on benchmarks such as TriviaQA, GSM8K, and HumanEval. Our experimental results demonstrate that (i) the effectiveness of UQ methods is sensitive to task types and generation settings; (ii) consensus-based methods, typed Deg and EigV, consistently outperform other UQ approaches; and (iii) larger model scales correlate with lower uncertainty estimates, suggesting an empirical scaling law for LLM uncertainty. This work bridges the gap between theoretical origins and practical deployment, providing a versatile diagnostic tool for systematically quantifying uncertainty in LLM applications.

Uncertainty quantification (UQ) is essential for reliable decision-making in safety-critical applications in probabilistic machine learning. For regression problems, dominant scalar UQ approaches - notably, those based on proper scoring rules - measure uncertainty via pointwise predictive risk. This can lead to counterintuitive results when the target statistic is not the conditional expectation. We propose an alternative framework, in which uncertainty is characterised by the volume of the most probable subset of a distribution's support. QUEST (Quantifying Uncertainty via highest dEnSiTy regions) is a novel approach to UQ based on the concentration of Lebesgue measure at a distribution's peak(s), evaluated at one or more values of a robustness parameter $α$. We establish connections between our measures and classical statistics from information theory and economics. We show that, unlike popular alternatives based on proper scoring rules, QUEST measures of epistemic and aleatoric uncertainty satisfy a set of axioms adapted from the UQ literature, including monotonicity under distributional spread and invariance to location shifts. Selective prediction benchmarks confirm that QUEST performs favourably against standard measures such as variance and differential entropy.

We propose a novel Bayesian framework for joint image reconstruction and uncertainty quantification from compressed sensing magnetic resonance imaging data. The problem is formulated as a linear inverse problem, where prior distributions are assigned to the unknown image parameters. Specifically, the image is assumed to be sparse in a given transform domain. We develop a general framework applicable to any sparsifying transform and demonstrate its performance using (1) a total variation transform based on image spatial gradients and (2) a wavelet-domain transform. Bayesian inference is performed using a split-and-augmented Gibbs sampler, while the resulting non-differentiable conditional distributions are efficiently sampled using a proximal Markov chain Monte Carlo method. The proposed algorithms are validated on both single-coil and multi-coil datasets using various k-space sampling patterns and acceleration factors. The results demonstrate that the proposed Bayesian methods consistently outperform their optimisation-based counterparts in image reconstruction while providing uncertainty estimates for the reconstructed images. Furthermore, the estimated uncertainty maps show a strong correlation with the true reconstruction errors and substantially outperformed deep learning-based uncertainty estimation methods.

In many engineering applications, a single high-fidelity model produces multiple quantities of interest (QoIs) under the same input parameters, e.g. finite element models of complex physical systems. To alleviate the high computational cost of direct model evaluations, surrogate models are widely used to construct efficient approximations of model responses. Naturally, the accuracy of surrogates strongly depends on the quality of the experimental design (ED). However, a single ED may not provide an adequate representation for all outputs simultaneously, especially when different outputs exhibit varying sensitivities to the input variables. A straightforward solution is to perform separate sampling for each output, but this results in increased sampling complexity and computational cost. From a statistical perspective, such an approach also ignores potential correlations among all outputs and may compromise data consistency. To address this issue, an adaptive sequential sampling method for constructing polynomial chaos expansion surrogate models is generalized for vector valued QoIs. The method sequentially selects new samples from a candidate pool based on their local contribution to the output variance, while balancing distance-based exploration of the input space and exploitation of aggregated variance information across all outputs. Its performance is compared with non-sequential Latin Hypercube Sampling through several numerical examples from engineering problems. Numerical results demonstrate that the proposed strategy improves both surrogate accuracy and stability, and provides a more reliable estimation of second-order statistics.

Steerable convolutional neural networks (Steerable-CNNs) guarantee SE(3)-equivariance by parameterizing kernels as linear combinations of steerable basis functions, but their deterministic nature precludes uncertainty quantification - limiting their use in settings where confidence estimates are essential. We propose a Bayesian Steerable-CNN that places posterior distributions over the basis coefficients, yielding stochastic kernels while preserving equivariance exactly. The loss function of the model is obtained via variational inference and minimized by Bayes-by-Backpropagation. The framework admits a decomposition of predictive uncertainty into epistemic and aleatoric components. Empirically, the model attains competitive classification accuracy alongside an expected calibration error of 0.0263 and outperforms its deterministic counterpart by up to 6.17% under distributional shift induced by additive Gaussian noise. Furthermore, we leverage the model's uncertainty estimates to enhance its performance significantly, achieving a notable gain - approximately 4% higher accuracy across 84% of the test dataset. A statistically significant negative correlation between epistemic uncertainty and prediction error confirms that the learned posterior variance is semantically meaningful. The framework unifies Bayesian uncertainty quantification with the inductive bias of equivariant CNNs.

Recent advances in scientific machine learning provide a means of near-real-time solution to partial differential equations (PDEs), but lack the theoretical underpinnings of conventional simulators that support contemporary verification and validation. In this work, we construct data-driven reduced-order models that serve as structure-preserving, real-time surrogates. Remarkably, the exterior calculus that imposes physical conservation structure also exposes topological structure that we use to build a Gaussian process (GP) representation of uncertainty in state-flux relationships, ultimately yielding a Dirichlet-to-Neumann map for quantities of interest with closed-form expressions for posterior uncertainty. We specifically propose structure-preserving $H(\mathrm{div})$--$L^2$ subspaces of conventional Raviart--Thomas and $dgP_0$ elements prescribed by a lightweight transformer. Reduced-order dynamics consistent with this subspace are learned by posing a conservation law in which a GP describes the fluxes between volumes. This work hinges on a novel interface between mixed FEM spaces and GP regression; when training is posed as the optimal recovery problem (ORP), the resulting GP regression can be written as an optimization problem with equality constraints that impose a conservation structure, amenable to a fast Schur-complement training strategy. The trained model can then be solved in real time with closed-form estimators for boundary fluxes driven by prescribed Dirichlet data. The paper includes RKHS posterior error bounds for linear functionals to support uncertainty quantification, as well as numerical experiments demonstrating the accuracy of the posterior distribution as a surrogate for error estimation.

Neural operators such as the Fourier Neural Operator (FNO) have emerged as powerful surrogates for solving partial differential equations (PDEs), achieving speedups of several orders of magnitude over traditional numerical solvers. However, deploying these models in safety-critical engineering applications -- such as thermal management of electronic components and battery systems -- requires not only accurate point predictions but also rigorous uncertainty guarantees. Existing uncertainty quantification (UQ) methods for neural operators, including Monte Carlo Dropout and Deep Ensembles, provide only relative uncertainty estimates without formal coverage guarantees. In this work, we propose the first application of split conformal prediction to neural operator-based physics simulation, providing distribution-free prediction intervals with finite-sample coverage guarantees. We further introduce a normalized conformal prediction scheme that leverages MC Dropout uncertainty to produce adaptive-width intervals, yielding tighter intervals in regions of low uncertainty and wider intervals where the model is less certain. Full-scale experiments (33.7M parameters, 800 training samples, 5 ensemble members, NVIDIA V100) on steady-state heat conduction benchmarks demonstrate that our method achieves 89.1% empirical coverage at the target level of alpha=0.1, while producing spatially adaptive prediction intervals that reflect the underlying physical uncertainty structure. We also provide an uncertainty decomposition framework that separates epistemic uncertainty (68% of total) from aleatoric uncertainty (32% of total), offering actionable guidance for data collection and model improvement. Our method is implemented in an open-source platform with REST API endpoints and interactive 3D visualization.

Foundation models for astronomical surveys offer powerful learned representations that can be transferred to downstream regression tasks such as galaxy property estimation. However, point predictions alone are insufficient for scientific inference; reliable uncertainty quantification (UQ) is essential. We compare seven UQ methods on galaxy property regression using frozen AION-1 foundation-model embeddings, predicting redshift, stellar mass, stellar-population age, gas-phase metallicity, and specific star-formation rate, from Legacy Survey photometry/imaging and DESI spectra, with PROVABGS-derived labels. Distribution-free conformal methods achieve marginal coverage within $\sim$1,pp of the nominal 90% across all properties, while non-conformal baselines (Deep Ensembles, MC~Dropout) fail to calibrate reliably. Among conformal approaches, Conformalized Quantile Regression (CQR) delivers the best coverage in the bin with the poorest model predictions. More importantly, only the Locally Valid and Discriminative (LVD) framework -- particularly when operating on AION-1 embeddings -- also provides finite-sample \emph{local validity}, producing intervals that adapt to each galaxy's local prediction difficulty rather than relying on marginal guarantees alone. These results establish conformal prediction, and LVD in particular, as the preferred UQ framework for uncertainty-aware inference on foundation-model embeddings in astrophysics.

Symbolic regression (SR) is a class of methods that systematically explore the space of mathematical functions to discover models that accurately capture the underlying relationships in a dataset. Despite recent advances in the field, a lack of support for uncertainty quantification (UQ) limits its adoption in real-world decision processes. In regression analysis, UQ provides important information about the model reliability, which can both help to avoid overfitting by accounting for uncertainty in the data, and provide insights for decision-making. This survey is the first to clearly address this issue, with the objective of introducing essential UQ concepts and reviewing the current literature on UQ in SR, which can be broadly organized into three research directions: frequentist, Bayesian, and model selection. Despite its importance, UQ in SR is still underexplored, which motivates further research into reliable UQ methods for SR.

Machine learning-based predictive emissions monitoring systems offer a practical alternative to direct emissions measurement, but their deployment across gas turbine fleets is challenging when emissions labels are available for only a small subset of assets. In this work, a trust-aware probabilistic framework is proposed for fleet-level gas turbine NOx prediction under limited labelled supervision. The framework combines a multi-head recurrent prediction model with learned confidence estimation, ensemble-based uncertainty quantification, auxiliary feature prediction, feature-space distance analysis, and operating-range diagnostics. These signals are calibrated on labelled data to produce interpretable per-sample trust scores, providing indicators of prediction reliability on unlabelled turbines, supporting the identification of predictions that should be treated with greater caution during fleet-level deployment. Confidence-based filtering reduces MAE from 0.202 at full coverage to 0.070 for the highest-confidence 10% of predictions, demonstrating that confidence estimates are meaningfully related to prediction error. Unlabelled and out-of-distribution samples exhibit increased uncertainty and reduced confidence, indicating that the framework responds appropriately to distributional shift. The results show that the proposed trust framework provides actionable reliability information for emissions prediction on unlabelled turbines, supporting more transparent and trustworthy deployment of PEMS across industrial fleets.

Object detection is a safety-critical component of autonomous driving. It is essential to quantify the uncertainty in bounding-box predictions for safety assurance. Post hoc uncertainty quantification without retraining aligns with real-world deployment requirements; therefore, we employ the Laplace approximation. Because instance-level uncertainty is needed, linearized inference methods that require multiple backpropagations are not time-efficient, and sampling-based methods are not fully post hoc. We propose Monte-Carlo generalized linearized model (MC-GLM), which provides instance-level and approximately post hoc uncertainty quantification. The number of samples required in the Monte Carlo step is constant and independent of the number of output instances, so it can be parallelized. Experiments on the nuScenes dataset with the CenterPoint detector validate the effectiveness of our method, and the resulting uncertainties exhibit good quality.

Standard conformal prediction (CP) procedures are typically formulated in terms of p-values, but reliance on p-values alone limits flexibility, for example, when combining dependent evidence across models or data splits. Recent work has explored e-value formulations for conformal inference, yet a direct connection between p- and e-value formulations in CP has been missing, especially regarding their statistical efficiency. We first identify limitations of classical p-to-e calibrators in the CP setting, showing that they are not set-preserving and can lead to overly conservative prediction sets. To address this, we propose a novel P2E calibrator that converts conformal p-values into e-values without altering the prediction set induced by the original conformal p-value. We establish both theoretically and empirically that our calibrator can yield significant efficiency gains over existing p-to-e calibrators. This e-value formulation enables principled use of recent advances in e-value merging and randomization, where we demonstrate its impact in two applications: cross-conformal prediction (CCP), whose variants typically provide only approximate $1-2α$ coverage, and conformal aggregation (CA). In both cases, our e-value-based methods satisfy the desired $1-α$ coverage guarantee while improving efficiency over standard baselines. More broadly, our approach expands the flexibility of CP and opens new directions for efficient, distribution-free uncertainty quantification.

Deep learning weather models now match numerical weather prediction accuracy while running orders of magnitude faster, but produce deterministic forecasts without uncertainty estimates, a critical gap for high-stakes decisions during extreme weather events. This paper proposes Neural Tangent Kernel-based uncertainty quantification (NTK-UQ) using last-layer empirical features. Theoretical analysis predicts that UQ quality is architecture-dependent through two mechanisms. First, a variance collapse mechanism explains when UQ fails: when the eigenvalue truncation rank approaches the effective rank of the feature space, the GP correction term consumes nearly all prior variance, destroying discrimination between tropical cyclones and routine conditions; architectures with concentrated spectra (spectral operators) require aggressive truncation ($k \leq 10$), while attention-based models tolerate full-rank computation. Second, decomposition performance depends on the non-Gaussian, heavy-tailed structure of extreme weather: Independent Component Analysis exploits higher-order statistics (kurtosis, negentropy) to isolate heavy-tailed extreme-event features, achieving higher discrimination than singular value decomposition, which captures only second-order variance. A data-driven selection rule chooses ICA or SVD from the feature eigenspectrum concentration ratio, correctly prescribing the superior decomposition for all four evaluated architectures. Compared to split conformal prediction (the natural post-hoc baseline), NTK-UQ achieves 31--37% sharper prediction intervals at 90% coverage, and uniquely produces \emph{adaptive} intervals that scale with extreme event severity, which conformal prediction cannot achieve by construction. The framework requires no retraining; inference-time uncertainty requires only a single matrix-vector product per sample.

Foundation models (FMs) have achieved substantial success in generalizing across tasks without problemspecific training or fine-tuning. However, many critical applications in mechanics and computational science require not only accurate predictions but also reliable uncertainty quantification (UQ). Herein we investigate the UQ capabilities of tabular FMs in regression tasks through a comprehensive empirical study comparing Tabular Prior-Data Fitted Networks (TabPFN) against Gaussian processes (GPs). We systematically evaluate these two methods across a host of regression problems with varying complexity, dataset sizes, and input dimensionalities. We use a default setting to build all the GPs and for a fair comparison against TabPFN v2.5. Our findings highlight an important trade-off between explicit and learned priors: while TabPFN achieves highly competitive performance for complex, high-dimensional problems with sufficient data, GPs often provide superior predictive accuracy and UQ in data-scarce settings. Moreover, when the chosen kernel constitutes a good prior for the underlying function, GP performance can substantially exceed that of TabPFN. Our results can be reproduced from https://github.com/kianswarehouse/GPvsPFN.

Sequential conformal prediction (CP) provides valid uncertainty quantification under the assumption of residual exchangeability. However, this assumption is often violated in real-world time series due to temporal dependencies and distributional shifts. While recent methods attempt to approximate exchangeability through reweighting, identifying optimal weights remains an open challenge. To address this limitation, we propose DistMatch, a binning-based method that recursively partitions residuals within a binary tree using the Kolmogorov-Smirnov (KS) statistic. We theoretically show that this partitioning induces approximately exchangeable leaves, thereby avoiding the need for reweighting. By applying quantile regression with online updates within each leaf, DistMatch enables locally adaptive inference and improves robustness to distributional shifts. Extensive experiments demonstrate that DistMatch outperforms existing sequential CP methods.

Uncertainty quantification (UQ) is critical for the deployment of machine learning predictors in real-world scenarios where the data distribution may shift over time (i.e., data may not be exchangeable). Online conformal prediction (OCP) methods address this issue at the expense of either (i) group-wise error control or (ii) learning-rate independent implementation. Group-conditional coverage is essential for fairness across different collections of data points and for providing finer UQ guarantees. Parameter-free optimization is crucial for robustness to adversarial and unknown data shifts. We propose a parameter-free algorithm for group-conditional OCP and demonstrate that it achieves the best group-conditional coverage guarantees. We evaluate our algorithm on synthetic and real-world data, demonstrating that our method not only improves the reliability of existing parameter-free OCP methods but also provides prediction intervals that are comparable in size to well-tuned group-conditional approaches. By unifying group-conditional coverage with parameter-free online algorithms, our work lays a foundation for fair and robust uncertainty quantification in shifting environments.

Stochastic gradient Langevin dynamics combined with Gibbs updates (SGLD--Gibbs) provides a highly scalable approach to approximate Bayesian inference in latent variable models. However, it remains unclear how to tune the algorithm's hyperparameters in a principled manner to ensure the uncertainty estimates are statistically meaningful. In this work, we address this gap in tuning guidance by developing a statistical scaling limit theory for SGLD--Gibbs. We derive a joint asymptotic limit for the global parameters and latent variables under appropriate space-time rescaling. We show that global parameters converge to a diffusion-type limit, while each latent variable converges to a jump process, reflecting the use of intermittent Gibbs updates. This joint jump-diffusion structure reveals how latent-variable randomness contributes to the stationary distribution of the global parameters. We leverage our results to propose explicit guidance on hyperparameter tuning for SGLD--Gibbs that ensures meaningful uncertainty quantification. Numerical experiments show that SGLD--Gibbs with our tuning guidance leads to better parameter estimates, uncertainty quantification, and predictive performance than stochastic variational inference.

Tuning algorithms such as stochastic gradient descent (SGD) and stochastic gradient Langevin dynamics (SGLD) for approximate sampling and uncertainty quantification remains challenging, particularly in the practically relevant settings when the batch size is large or the model is misspecified. Existing theory that provides tuning guidance relies on continuous-time limits or strong statistical assumptions, which can become quantitatively inaccurate in these regimes. We address these shortcomings by proposing new discrete-time approximations to SG(L)D with and without momentum, which enables accurate predictions of the stationary covariance, iterate average covariance, and integrated autocorrelation time. Moreover, we prove quantitative, non-asymptotic error bounds showing that these estimates are sufficiently accurate for practical tuning and uncertainty quantification. Numerical experiments demonstrate that our theory yields improved tuning guidance across a range of models and data-generating distributions where existing approaches fail, including when using the $β$-divergence rather than log-loss to obtain statistically robust inferences.

Nonlinear conservation laws are at the heart of many of the most important dynamical systems in science and engineering. In practical applications, such systems are often subject to various sources of uncertainty, e.g. due to sparse or noisy measurements. Inferring physical quantities and fields of interest then becomes an ill-posed problem which both classical numerical methods and modern deep learning-based methods struggle to treat appropriately. Recent work has framed classical numerical methods as Bayesian inference under Gaussian process priors, resulting in a physics-aware treatment of uncertainties. Following this line of work, we develop a novel numerically conservative method for uncertainty-aware simulations of nonlinear conservation laws. We use recent sparse approximation techniques to scale up to large-scale forward and inverse problems. For forward simulation, we inherit the accuracy of classical solvers while providing structured uncertainty quantification. On inverse problems, we recover posteriors over nonparametric source fields in seconds -- outperforming neural baselines that take minutes to produce a less accurate point estimate.

Epistemic uncertainty quantification (UQ) for deep neural networks (DNNs) is a requirement for safe adoption of AI in mission-critical settings. Several leading methods for UQ linearize DNNs to form Bayesian Generalized Linear Models (GLMs), where epistemic uncertainty is modeled via the predictive posterior distribution. Linearizing around the parameters of the final connected layer of a DNN is a commonly used approximation for reducing the computational burden of such GLMs, though it is often believed to come at the cost of degraded performance. In this work, we compare GLMs arising from full-network and last-layer linearization using both theoretical and empirical approaches. We first employ tools from random matrix theory to conduct a theoretical comparison; this analysis reveals no meaningful improvement in the UQ capabilities of full linearization. Coupled with a large-scale empirical evaluation across a range of modern machine learning tasks, we arrive at the following conclusion: a last-layer approximation yields comparable UQ performance while offering substantially improved computational efficiency.

Effective prognostics and health management of modern engines relies on accurate turbine gas temperature predictions and robust uncertainty quantification to ensure reliability and safety. This paper investigates five major approaches for constructing prediction intervals -- namely the Delta method, Bayesian Monte Carlo Dropout, Bootstrap method, Lower-Upper Bound Estimation, and Mean-Variance Estimation -- as a means of capturing the uncertainty in neural network predictions of turbine gas temperature. Each approach is implemented within a unified experimental framework that employs cross-validation for hyperparameter selection, repeated train-test splits for performance robustness, and multiple metrics to evaluate both the accuracy and tightness of the intervals. In particular, Coverage Probability, Normalized Mean Prediction Interval Width, and the Coverage Width-based Criterion are measured to comprehensively assess each method's reliability and sharpness. Experiments conducted on a representative turbine gas temperature dataset reveal distinct trade-offs among the five methods in terms of interval coverage, width, and stability. These findings provide a practical guide for selecting and tuning prediction interval methods in engine health management and prognostics, ensuring both interpretability and precision in real-world applications.

Offline reinforcement learning requires careful conservatism to mitigate distribution shift, yet most existing methods apply a fixed penalty uniformly across all states regardless of local data coverage. We present UNIQ (Uncertainty-Informed Quantile), an offline RL method that introduces state-adaptive conservatism through conformally calibrated uncertainty estimation. Built on the Implicit Q-Learning (IQL) backbone, UNIQ trains a multi-expectile value ensemble, computes distribution-free uncertainty estimates using split conformal prediction, and maps the resulting signal to a state-dependent expectile that relaxes conservatism in well-covered regions while strengthening it in uncertain regions near the data frontier. On D4RL MuJoCo benchmarks, UNIQ consistently improves over IQL, with the largest gains observed on Walker2d and replay-heavy tasks. At the same time, UNIQ operates at near-IQL memory cost (approximately 250 MB peak VRAM), providing roughly a 10x reduction compared to EDAC. Rather than pursuing overall state-of-the-art performance, we position UNIQ as a practical mechanism contribution that improves the performance-efficiency trade-off in offline reinforcement learning.

In safety-critical robotics applications, guaranteed and practical uncertainty quantification (UQ) in perception is vital. Many existing works either offer no formal containment guarantee, rely on restrictive modeling assumptions, or focus only on pose estimation rather than a complete SLAM pipeline. This paper presents provably guaranteed UQ algorithms for 3D-3D landmark-based SLAM. The algorithms consist of three basic UQ modules: forward UQ for mapping, backward UQ for pose tracking, and pose compound. Each module produces a certified uncertainty set; when the input uncertainty bounds are deterministic, the output sets inherit deterministic guarantees, i.e., they provably contain the true poses and landmarks. Specifically, we use polytopes to represent uncertainty sets, enabling tractable computations and a unified treatment of pose uncertainty. To enhance algorithms' practical usability, we incorporate conformal prediction to calibrate measurement uncertainty from data with prescribed probability. Simulations and experiments demonstrate that the proposed algorithms provide both strong theoretical guarantees and practical usability. The code is open-sourced at https://github.com/LIAS-CUHKSZ/Polytopic-SLAM-Uncertainty-Quantification.

As large language models (LLMs) are increasingly integrated into high-stakes decision-making, the ability to reliably quantify uncertainty has become a critical requirement for safety and trust. However, current uncertainty quantification methods primarily operate at the output level, often failing to distinguish whether uncertainty arises from the model's lack of knowledge or from ambiguity in the user's input. While input-centric uncertainty quantification has recently emerged as a promising direction, it remains relatively underexplored and typically relies on coarse, input-level information. Consequently, users are provided with scalar uncertainty scores that offer little actionable guidance on which parts of the input should be clarified to improve reliability. To address this limitation, we propose Shapley-based input uncertainty Quantification (ShaQ), a framework for span-level attribution of input-induced uncertainty. Our approach models ambiguous spans in the input as players in a cooperative game and quantifies their contributions using Shapley values, defined via the weighted average of marginal reductions in conditional entropy obtained by clarifying each span coalition. Unlike existing input-level approaches, our formulation captures complex interactions among spans and provides a principled decomposition in which individual attributions sum exactly to the total input-induced uncertainty. We evaluate ShaQ on the AmbigQA and AmbiEnt benchmarks, where it achieves state-of-the-art performance in ambiguity detection. We further demonstrate its utility on MediTOD, showing that ShaQ can localize under-specified clinical utterances and facilitate human-AI collaboration in high-stakes settings. Overall, ShaQ improves uncertainty estimation and provides actionable insights for targeted input clarification.

Knowledge distillation is a powerful method for model compression, enabling the efficient deployment of complex deep learning models (teachers), including large language models. However, its underlying statistical mechanisms remain unclear, and uncertainty evaluation is often overlooked, especially in real-world scenarios requiring diverse teacher expertise. To address these challenges, we introduce \textit{Multi-Teacher Bayesian Knowledge Distillation} (MT-BKD), where a distilled student model learns from multiple teachers within the Bayesian framework. Our approach leverages Bayesian inference to capture inherent uncertainty in the distillation process. We introduce a teacher-informed prior, integrating external knowledge from teacher models and task-specific training data, offering better generalization, robustness, and scalability. Additionally, an entropy-based weighting mechanism adaptively adjusts each teacher's influence, allowing the student to combine multiple sources of expertise effectively. MT-BKD enhances the interpretability of the student model's learning process, improves predictive accuracy, and provides uncertainty quantification. We validate MT-BKD on both synthetic and real-world tasks, including protein subcellular location prediction and image classification. Our experiments show improved performance and robust uncertainty quantification, highlighting the strengths of our MT-BKD framework.