Uncertainty Quantification

Missing data imputation remains a fundamental challenge in modern data science, especially when uncertainty quantification is essential. In this work, we propose MissBGM, an AI-powered missing data imputation method via Bayesian generative modeling that bridges the expressive flexibility of neural networks with the statistical rigor of Bayesian inference. Unlike existing methods that often focus on point estimates or treat the missingness mechanism implicitly, MissBGM explicitly and jointly models the data-generating and missingness mechanisms, providing principled posterior uncertainty over imputations rather than a single point estimate. We develop a stochastic optimization framework with alternating updates among missing values, model parameters, and latent variables until convergence. Our theoretical analysis shows that estimates of missing values from MissBGM converge consistently under mild assumptions. Empirically, we demonstrate that MissBGM achieves superior performance over traditional imputers and recent neural network-based methods across extensive experimental settings. These results establish MissBGM as a principled and scalable solution for modern missing data imputation. The code for MissBGM is open sourced at https://github.com/liuq-lab/MissBGM.

Epistemic uncertainty estimation is essential for identifying regions where deep learning system outputs may be unreliable. However, existing approaches require computationally expensive ensemble methods or multiple stochastic forward passes, limiting their scalability to dense prediction tasks like segmentation. We propose Resolution-Aggregated Decoder Mutual Information (RADMI), a single-pass method that estimates prediction uncertainty by measuring mutual information (MI) between consecutive decoder layers in segmentation networks. We observe that elevated inter-layer MI correlates with prediction uncertainty, as the network must integrate conflicting contextual information at ambiguous regions such as class boundaries. Evaluating on a seismic facies segmentation benchmark, RADMI achieves the highest correlation with deep ensemble uncertainty among all single-pass methods, outperforming the next-best baselines by 5.5% in Pearson and 10.7% in Spearman correlation coefficients. Compared to baselines that either lack spatial precision or demand significant computational overhead, RADMI yields sharp, boundary-localized uncertainty maps without architectural modifications. Our results suggest that linear aggregation of normalized information flow provides a principled and efficient proxy for prediction uncertainty in encoder-decoder architectures.

Libraries of Low-Rank Adaptation (LoRA) adapters are becoming a practical by-product of parameter-efficient adaptation. Once such adapters accumulate, a natural question is no longer how to train one adapter for one task, but how to reuse an open pool of adapters for a new task given only a small support set. Prior work has shown that LoRA modules can be composed at the task level and dynamically selected at the instance level. However, open-pool LoRA reuse is not automatic: retrieving relevant adapters does not guarantee that their parameter updates are compatible, and composing adapters does not guarantee reliable outputs. We introduce the Sparse-Composition Agreement Layer (SCALE), a post-retrieval audit and composition framework for open-pool LoRA reuse. SCALE contains a deployable 1.0* merge path, Layer-Adaptive Sparse Residual Composition (LASRC), and a higher-cost reliability-analysis layer for multi-view disagreement. LASRC addresses merge interference by preserving a linear anchor while residualizing block-wise adapter update directions. The reliability layer treats disagreement among sparse composition views as an observable uncertainty signal and compares agreement, support-loss proxy selection, and oracle headroom under explicit path cost. In matched FLAN-T5-Large, BIG-Bench Hard (BBH), and 97-LoRA experiments, LASRC gives a directional single-view gain under fixed retrieval, while SCALE-support is reported as a query-label-free 3.0* reliability-analysis variant rather than as a calibrated or throughput-equivalent selector. Protocol-distinct BBH-8 validation shows the same qualitative trend on three decoder-only backbones. Detailed scores, paired audits, and path-cost records are reported in the experimental section.

Learning-based approaches to verifying unknown Markov decision processes (MDPs) often employ uncertain MDPs. These models use, for example, confidence intervals to capture transition uncertainty and allow synthesis of policies that are robust to this uncertainty. However, this approach typically quantifies uncertainty independently for individual transition probabilities, ignoring dependencies due to shared latent quantities. We propose to learn such models using parametric MDPs (pMDPs), where transition probabilities are expressions over a set of parameters. We project statistical uncertainty from empirical transition frequencies onto the pMDP's parameter space, yielding a probably approximately correct (PAC) uncertainty model for the underlying MDP that respects the algebraic dependencies between transitions. The resulting models are algorithmically challenging to solve, so we propose a hierarchy of sound polytopic outer approximations of the induced confidence set. We implement and evaluate our approach, demonstrating substantially tighter uncertainty estimates than classical interval-based uncertain MDP learning techniques.

Large-scale GPS trajectory data offer rich observations of human mobility, yet assigning trip purposes to detected stops remains challenging due to the absence of individual-level ground truth, spatial uncertainty from GPS noise and incomplete points of interest (POIs) coverage, and fundamental behavioral differences across trip purposes. We propose a weakly supervised framework integrating neighborhood-level POI semantic zones with distance-weighted spatial likelihoods, differentiated inference strategies for mandatory and non-mandatory activities, and a multi-phase Pareto optimization that jointly minimizes distributional divergence from household travel survey statistics and maximizes inference reliability without requiring annotated labels. Evaluated on over 81 million staypoints in Los Angeles, the framework reduces activity type frequency Jensen-Shannon distance (JSD) by 23%, start time JSD by 48%, and duration JSD by 12% respectively relative to a comparable baseline. The proposed approach provides a scalable and uncertainty-aware path from raw GPS trajectories to semantically annotated mobility data for travel demand modeling and transportation policy analysis.

Symbolic regression discovers explicit, interpretable equations without assuming a functional form in advance. A Bayesian approach strengthens this through probability distributions over candidate expressions, thus quantifying uncertainty in the presence of noisy and limited data. Deep Symbolic Regression (DSR) uses a neural network to generate symbolic expressions, but it is designed to identify a single best-fitting expression rather than infer a posterior distribution over models. We introduce Deep Variational Inference Symbolic Regression (DVISR), a variational Bayesian extension of DSR. DVISR replaces the original reward with the integrand of the evidence lower bound. It also extends the network architecture to output distributions over constants within expressions, enabling posterior inference over both expression trees and their associated constants. We show that DVISR can recover the true posterior in simple settings, both with and without constant tokens, and we examine how its performance changes as the size of the expression space increases. These results position DVISR as a step toward scalable Bayesian symbolic regression with uncertainty over full symbolic models.

Deep neural networks achieve impressive results across diverse applications, yet their overconfidence on unseen inputs necessitates reliable epistemic uncertainty modeling. Existing methods for uncertainty modeling face a fundamental dilemma: Bayesian approaches provide principled estimates but remain computationally prohibitive, while efficient second-order predictors lack rigorous connections between their specific objectives and epistemic uncertainty quantification. To resolve this dilemma, we introduce Dirichlet-approximated possibilistic posterior predictions (DAPPr), a principled framework grounded in possibility theory. We define a possibilistic posterior over parameters, project it to the prediction space via supremum operators, and approximate the projected posterior using learnable Dirichlet possibility functions. This projection-and-approximation strategy yields a simple training objective with closed-form solutions. Despite its simplicity, extensive experiments across diverse benchmarks show that DAPPr achieves competitive or superior uncertainty quantification performance over state-of-the-art second-order predictors while maintaining both principled derivation and computational efficiency. Code is available at https://github.com/MaxwellYaoNi/DAPPr.

Flow matching has become a leading framework for generative modeling, but quantifying the uncertainty of its samples remains an open problem. Existing approaches retrain the model with auxiliary variance heads, maintain costly ensembles, or propagate approximate covariance through many integration steps, trading off training cost, inference cost, or accuracy. We show that none of these trade-offs is necessary. By extending Tweedie's formula from the denoising setting to the flow matching interpolant, we derive an exact, closed-form expression for the posterior covariance at every point along the generative trajectory. The result depends on a single quantity, namely the divergence of the learned velocity field, which can be computed post-hoc on any pre-trained flow matching model, requiring no retraining and no architectural modification. For one-step generators such as MeanFlow, the same formula yields the end-to-end generation uncertainty in a single forward pass, eliminating the multi-step variance propagation required by all prior methods. Experiments on MNIST confirm that the resulting per-pixel uncertainty maps are semantically meaningful, concentrating on digit boundaries where inter-sample variation is highest, and that the scalar uncertainty score tracks actual prediction error, all at roughly $10^4 \times$ less total compute than ensembling or Monte Carlo dropout.

Operator learning enables fast surrogate modelling of high-dimensional dynamical systems, but existing approaches face two fundamental limitations: the quadratic cost of dense neural layers and unreliable uncertainty quantification in safety-critical settings. We propose Conformalized Quantum DeepONet Ensembles, a framework that addresses both challenges simultaneously. Using Quantum Orthogonal Neural Networks (QOrthoNNs), we characterize the resource regime in which their established $\widetilde{\mathcal{O}}(n)$ hidden-layer running-time scaling improves on the $\mathcal{O}(n^2)$ cost of a classical dense layer. To quantify uncertainty, we combine ensemble predictions with split conformal calibration. For a new input-output function pair jointly exchangeable with the calibration pairs, we prove a finite-sample, distribution-free lower bound on the expected fraction of covered query locations. As a secondary proof-of-concept, we explore hybrid classical-quantum architectures and superposed execution to manage ensemble runtime and hardware requirements. Experiments on synthetic operator benchmarks and real-world power-system dynamics show accurate predictions under ideal simulation and empirical coverage near the target under both ideal conditions and selected compact-circuit simulations with depolarizing or device-calibrated composite noise. Together, these results connect resource-aware scalability analysis with finite-sample uncertainty guarantees for quantum operator learning.

Egocentric pose estimation for Augmented Reality (AR) and assistive devices requires not just accurate predictions but guaranteed uncertainty regions. Conformal prediction (CP) provides such guarantees without retraining, but we show that standard CP with a single fixed threshold achieves nominal 90% overall coverage while covering only ~60% of the hardest 25% of frames (Q4) -- a ~30 percentage-point conditional coverage gap consistent across 12 participants, 3 predictors, and 3 horizons (108 evaluations) on EPIC-Fields. We further show that a geodesic SE(3) nonconformity score identifies physically harder frames than Euclidean scoring, with only 15-26% Q4 overlap and 2-3x higher ground-truth camera displacement for geodesic Q4 frames. To close the coverage gap, we propose DINOv2-Bridge adaptive CP: a two-stage difficulty estimator trained on a single source participant that transfers cross-participant without any images at test time, improving Q4 coverage from ~0.75 to ~0.93 while maintaining overall coverage at the 90% target.

Automatic Short Answer Grading (ASAG) with generative large language models (LLMs) has recently demonstrated strong performance without task-specific fine-tuning, while also enabling the generation of synthetic feedback for educational assessment. Despite these advances, LLM-based grading remains imperfect, making reliable confidence estimates essential for safe and effective human-AI collaboration in educational decision-making. In this work, we investigate confidence estimation for ASAG with LLMs by jointly considering model-based confidence signals and dataset-derived uncertainty. We systematically compare three model-based confidence estimation strategies, namely verbalizing, latent, and consistency-based confidence estimation, and show that model-based confidence alone is insufficient to reliably capture uncertainty in ASAG. To address this limitation, we propose a hybrid confidence framework that integrates model-based confidence signals with an explicit estimate of dataset-derived aleatoric uncertainty. Aleatoric uncertainty is operationalized by clustering semantically embedded student responses and quantifying within-cluster heterogeneity. Our results demonstrate that the proposed hybrid confidence measure yields more reliable confidence estimates and improves selective grading performance compared to single-source approaches. Overall, this work advances confidence-aware LLM-based grading for human-in-the-loop assessment, supporting more trustworthy AI-assisted educational assessment systems.

Accurate state estimation of nonlinear dynamical systems is fundamental to modern aerospace operations across air, sea, and space domains. Online tracking of adversarial unmanned aerial vehicles (UAVs) is especially challenging due to agile nonlinear motion, noisy and sparse sensor measurements, and unknown control inputs; conditions that violate key assumptions of classical Kalman filter variants and degrade estimation performance. Neural networks (NNs) can learn complex nonlinear relationships from data, but lack principled uncertainty quantification, which is critical for state estimation tasks where confidence bounds drive downstream decisions. We address this with Bayesian Neural Networks (BNNs), which model uncertainty through distributions over network weights and produce predictive means and uncertainties via Monte Carlo sampling. Building on this, we propose the Bayesian Neural Kalman Filter (BNKF): a hybrid framework coupling a trained BNN with a Kalman correction step for robust online UAV state estimation. Unlike related neural Kalman approaches, BNKF produces full state predictions and incorporates Bayesian uncertainty directly into covariance propagation, improving robustness under high noise conditions. We evaluate BNKF under varying radar noise levels and sampling rates using synthetic nonlinear UAV flight data. Five fold cross validation demonstrates that BNKF outperforms Extended and Unscented Kalman Filters in accuracy, precision, and truth containment under degraded sensing. An ensemble variant (BNKFe) further improves precision in high-noise edge cases at a slight accuracy tradeoff. Runtime analysis confirms minimal inference overhead, supporting real-time deployment feasibility.

When language models lack relevant knowledge for a given query, they frequently generate plausible responses that can be hallucinations, rather than admitting being agnostic about the answer. Retraining models to reward admitting ignorance can lead to overly conservative behaviors and poor generalization due to scarce evaluation benchmarks. We propose a post hoc framework, Conformal Abstention (CA), adapted from conformal prediction (CP) to determine whether to abstain from answering a query. CA provides finite-sample guarantees on both the probability of participation (i.e., not abstaining) and the probability that the generated response is correct. Importantly, the abstention decision relies on prediction confidence rather than the non-conformity scores used in CP, which are intractable for open-ended generation. To better align prediction confidence with the model's ignorance, we introduce a calibration strategy using representation geometry within the model to measure knowledge involvement in shaping the response. Experiments demonstrate that we improve selective answering significantly with 75 percent conditional correctness.

The rapidly expanding artificial intelligence (AI) industry has produced diverse yet powerful prediction tools, each with its own network architecture, training strategy, data-processing pipeline, and domain-specific strengths. These tools create new opportunities for semi-supervised inference, in which labeled data are limited and expensive to obtain, whereas unlabeled data are abundant and widely available. Given a collection of predictors, we treat them as a mixture of experts (MOE) and introduce an MOE-powered semi-supervised inference framework built upon prediction-powered inference (PPI). Motivated by the variance reduction principle underlying PPI, the proposed framework seeks the mixture of experts that achieves the smallest possible variance. Compared with standard PPI, the MOE-powered inference framework adapts to the unknown performance of individual predictors, benefits from their collective predictive power, and enjoys a best-expert guarantee. The framework is flexible and applies to mean estimation, linear regression, quantile estimation, and general M-estimation. We develop non-asymptotic theory for the MOE-powered inference framework and establish upper bounds on the coverage error of the resulting confidence intervals. Numerical experiments demonstrate the practical effectiveness of MOE-powered inference and corroborate our theoretical findings.

Automatic Emergency Braking (AEB) systems represent a safety-critical national interest, with the National Highway Traffic Safety Administration (NHTSA) Federal Motor Vehicle Safety Standard (FMVSS No. 127) requiring AEB in all new light vehicles sold in the United States by September 2029. However, production implementations frequently rely on deterministic stopping-distance or Time-to-Collision (TTC) thresholds that fail to capture uncertainty in sensing, road conditions, and vehicle dynamics. This paper presents a GPU-accelerated Monte Carlo framework for stochastic evaluation of emergency braking performance using a longitudinal vehicle model incorporating aerodynamic drag, road grade, brake actuator dynamics, and weight transfer effects. A one-thread-per-sample execution strategy exploits the independence of Monte Carlo rollouts, while deterministic CPU-generated sampling ensures bit-exact numerical consistency between CPU and GPU implementations. The framework is evaluated across four hardware platforms: two laptop GPUs (GTX 1650, RTX 5070) and two automotive-grade embedded platforms (Jetson Orin Nano, Jetson AGX Orin). Peak speedups of 54.57x are achieved. Real-time feasibility analysis with a complete AEB timing budget demonstrates that the Jetson AGX Orin can execute approximately 25,000 Monte Carlo samples within a 530 ms budget, enabling real-time probabilistic AEB evaluation as part of a complete embedded pipeline. Collision probability analysis demonstrates that a threshold set at the mean stopping distance of 79.2 m leaves a collision probability of approximately 47%, while the conservative 1% risk threshold requires a minimum safe headway of 111.1 m, an additional 31.9 m (40%). These results provide quantitative guidance for risk-aware AEB threshold selection under the NHTSA final rule.

Conformal Prediction provides distribution-free prediction intervals with guaranteed coverage, but its reliance on a single global calibration threshold obscures the sources of uncertainty at the instance level. In particular, it conflates irreducible noise with uncertainty induced by heterogeneous training data (aleatoric), model limitations, or calibration mismatch (epistemic), offering little insight into why an interval is wide or whether it could be reduced. We introduce an uncertainty-aware explainability framework that analyses the reducibility of calibration-induced epistemic conformal uncertainty via progressive calibration localisation for regression tasks. The approach is diagnostic rather than causal: it does not estimate true aleatoric or epistemic uncertainty, but explains how conformal intervals contract and stabilise as calibration support is localised around a test instance. Across benchmarks and real-world data, absolute reducible uncertainty aligns with epistemic proxies, while its relative contribution varies by task, revealing regimes hidden by interval width. This instance-level view complements conformal uncertainty, enhancing interpretability without altering the predictor or coverage.

Predictive safety filters (PSFs) leverage model predictive control to enforce constraint satisfaction during deep reinforcement learning (RL) exploration, yet their reliance on first-principles models or Gaussian processes limits scalability and broader applicability. Meanwhile, model-based RL (MBRL) methods routinely employ probabilistic ensemble (PE) neural networks to capture complex, high-dimensional dynamics from data with minimal prior knowledge. However, existing attempts to integrate PEs into PSFs lack rigorous uncertainty quantification. We introduce the Uncertainty-Aware Predictive Safety Filter (UPSi), a PSF that provides rigorous safety predictions using PE dynamics models by formulating future outcomes as reachable sets. UPSi introduces an explicit certainty constraint that prevents model exploitation and integrates seamlessly into common MBRL frameworks. We evaluate UPSi within Dyna-style MBRL on standard safe RL benchmarks and report substantial improvements in exploration safety over prior neural network PSFs while maintaining performance on par with standard MBRL. UPSi bridges the gap between the scalability and generality of modern MBRL and the safety guarantees of predictive safety filters.

Uncertainty estimation is essential for robust decision-making in the presence of ambiguous or out-of-distribution inputs. Gaussian Processes (GPs) are classical kernel-based models that offer principled uncertainty quantification and perform well on small- to medium-scale datasets. Alternatively, formulating the weight space learning problem under tensor network assumptions yields scalable tensor network kernel machines. However, these assumptions break Gaussianity, complicating standard probabilistic inference. This raises a fundamental question: how can tensor network kernel machines provide principled uncertainty estimates? We propose a novel Bayesian Tensor Network Kernel Machine (LA-TNKM) that employs a (linearized) Laplace approximation for Bayesian inference. A comprehensive set of numerical experiments shows that the proposed method consistently matches or surpasses Gaussian Processes and Bayesian Neural Networks (BNNs) across diverse UCI regression benchmarks, highlighting both its effectiveness and practical relevance.

In-Context Learning (ICL) allows LLMs to adapt to new tasks from a few demonstrations, but its reliability remains a concern: predictions are highly sensitive to both prompt design and the model's ability to understand the context, obscuring whether failures arise from data properties or model limitations. Uncertainty decomposition-separating aleatoric from epistemic sources-is particularly crucial in this setting, yet existing methods, designed for standard generation tasks, fail to capture the unique dynamics of ICL. To address this, we introduce a concept of self-function vectors, built upon Bayesian views and the mechanistic interpretability of ICL. These vectors leverage internal model representations to model the latent concept learned during in-context prompting, thereby enabling a direct estimation of aleatoric uncertainty within a Bayesian framework and circumventing the reliance on brittle input or decoding manipulations. Given the lack of established benchmarks and suitable evaluation protocols, we also propose the first and rigorous evaluation protocol, in which data is manipulated in controlled ways so as to quantify aleatoric uncertainty precisely and separately from epistemic uncertainty. With this new evaluation framework, initially grounded in synthetic tasks for conceptual development and subsequently extended to real-world datasets, we show that our proposed methodology can measure uncertainty of LLM predictions made under ICL more reliably than existing alternative methods. Moreover, we show it can be used as a practical tool for trustworthy-related applications, such as hallucination detection. Our findings pave a new direction for connecting the quantitative view of uncertainty with the mechanistic understanding of model behavior.

Model-Based Reinforcement Learning distinguishes between physical dynamics models operating on proprioceptive inputs and latent dynamics models operating on high-dimensional image observations. A prominent latent approach is the Recurrent State Space Model used in the Dreamer family. While epistemic uncertainty quantification to inform exploration and mitigate model exploitation is well established for physical dynamics models, its transfer to latent dynamics models has received limited scrutiny. We empirically demonstrate that latent transitions are biased toward well-represented regions of latent space, exhibiting an attractor behavior that can deviate from true environment dynamics. As a result, discrepancies in environment dynamics may not manifest in latent space, undermining the reliability of epistemic uncertainty estimates. Because these attractors often lie in high-reward regions, latent rollouts systematically overestimate predicted rewards. Our findings highlight key limitations of epistemic uncertainty estimation in latent dynamics models and motivate more critical evaluation of this method.

Precipitation in complex terrain is governed by orographic processes operating at scales of a few kilometers, yet climate models typically run at resolutions of 50--100km where this topographic detail is absent. Dynamical downscaling with high-resolution regional models such as WRF can resolve these processes, but the computational cost -- months of wall-clock time per scenario -- precludes the large ensembles needed for uncertainty quantification. We present WxFlow, a conditional generative model based on flow matching that learns to map coarse-resolution climate model output and high-resolution topography to calibrated probabilistic ensembles of fine-scale precipitation fields. Applied to 4km WRF simulations of maximum 3-day snowfall over southeast Alaska, WxFlow achieves 87.8% improvement in spectral fidelity and dramatically lower Continuous Ranked Probability Scores relative to conventional lapse-rate-corrected bicubic downscaling, while generating 50-member ensembles in seconds on a laptop. Ensemble spread is spatially coherent and governed by topography, reflecting physically plausible uncertainty structure. All code is available at https://github.com/glide-ism/wrf-flow.

Machine Learning is becoming more prevalent in science and engineering, but many approaches do not provide meaningful uncertainty estimates and predictions may also violate known physical knowledge. We propose a Bayesian framework to embed linear relationships across inputs and outputs into the learning process, whilst characterizing full predictive uncertainty over both the model parameters and the domain knowledge. We evaluated our method on learning the single particle battery model subject to voltage and energy balances, showing its ability to provide reduced credible intervals and constraint violations compared to standard Bayesian neural networks based on variational inference.

Low-Rank Adaptation (LoRA) has become the standard for fine-tuning large pre-trained models at reduced computational cost. However, its low-rank point-estimate updates limit expressiveness, leave a persistent gap relative to full fine-tuning accuracy, and provide no built-in uncertainty quantification, limiting its applicability in settings where reliability matters as much as accuracy. We introduce BaLoRA, a Bayesian extension of LoRA with a novel input-adaptive Bayesian parameterization of LoRA matrices that adds minimal parameters and compute. Surprisingly, not only does the Bayesian extension yield well-calibrated uncertainty estimates, but the adaptive noise injection underlying our approach also significantly improves prediction accuracy, narrowing the gap with full fine-tuning across both natural language reasoning and vision tasks. When applied to band gap prediction in metal-organic frameworks, BaLoRA produces zero-shot test-time uncertainty estimates that correlate more strongly with model error than a trained ensemble of LoRA models, and improve monotonically with compute without sacrificing accuracy.

Concept Bottleneck Models (CBMs) predict through human-interpretable concepts, but they typically output point concept probabilities that conflate epistemic uncertainty (reducible model underspecification) with aleatoric uncertainty (irreducible input ambiguity). This makes concept-level uncertainty hard to interpret and, more importantly, hard to act upon. We introduce CREDENCE (Credal Ensemble Concept Estimation), a CBM framework that decomposes concept uncertainty by construction. CREDENCE represents each concept as a credal prediction (a probability interval), derives epistemic uncertainty from disagreement across diverse concept heads, and estimates aleatoric uncertainty via a dedicated ambiguity output trained to match annotator disagreement when available. The resulting signals support prescriptive decisions: automate low-uncertainty cases, prioritize data collection for high-epistemic cases, route high-aleatoric cases to human review, and abstain when both are high. Across several tasks, we show that epistemic uncertainty is positively associated with prediction errors, whereas aleatoric uncertainty closely tracks annotator disagreement, providing guidance beyond error correlation. Our implementation is available at the following link: https://github.com/Tankiit/Credal_Sets/tree/ensemble-credal-cbm

Uncertainty in large language model (LLM)-based systems is often studied at the level of a single model output, yet deployed LLM applications are compound systems in which uncertainty is transformed and reused across model internals, workflow stages, component boundaries, persistent state, and human or organisational processes. Without principled treatment of how uncertainty is carried and reused across these boundaries, early errors can propagate and compound in ways that are difficult to detect and govern. This paper develops a systems-level account of uncertainty propagation. It introduces a conceptual framing for characterising propagated uncertainty signals, presents a structured taxonomy spanning intra-model (P1), system-level (P2), and socio-technical (P3) propagation mechanisms, synthesises cross-cutting engineering insights, and identifies five open research challenges.

Large Language Models (LLMs) are increasingly deployed to autonomously solve real-world tasks. A key ingredient for this is the LLM Function-Calling paradigm, a widely used approach for equipping LLMs with tool-use capabilities. However, an LLM calling functions incorrectly can have severe implications, especially when their effects are irreversible, e.g., transferring money or deleting data. Hence, it is of paramount importance to consider the LLM's confidence that a function call solves the task correctly prior to executing it. Uncertainty Quantification (UQ) methods can be used to quantify this confidence and prevent potentially incorrect function calls. In this work, we present what is, to our knowledge, the first evaluation of UQ methods for LLM Function-Calling (FC). While multi-sample UQ methods, such as Semantic Entropy, show strong performance for natural language Q&A tasks, we find that in the FC setting, it offers no clear advantage over simple single-sample UQ methods. Additionally, we find that the particularities of FC outputs can be leveraged to improve the performance of existing UQ methods in this setting. Specifically, multi-sample UQ methods benefit from clustering FC outputs based on their abstract syntax tree parsing, while single-sample UQ methods can be improved by selecting only semantically meaningful tokens when calculating logit-based uncertainty scores.

Neural activation coverage (NAC) is a recently-proposed technique for out-of-distribution detection and generalization. We build upon this promising foundation and extend the method to work as an uncertainty estimation technique for already-trained artificial neural networks in the domain of regression. Our experiments confirm NAC uncertainty scores to be more meaningful than other techniques, e.g. Monte-Carlo Dropout.

Complex-Valued Neural Networks (CVNNs) have significant advantages in handling tasks that involve complex numbers. However, existing CVNNs are unable to quantify predictive uncertainty. We propose, for the first time, dropout-based Bayesian Complex-Valued Neural Networks (BayesCVNNs) to enable uncertainty quantification for complex-valued applications, exhibiting broad applicability and efficiency for hardware implementation due to modularity. Furthermore, as the dual-part nature of complex values significantly broadens the design space and enables novel configurations based on layer-mixing and part-mixing, we introduce an automated search approach to effectively identify optimal configurations for both real and imaginary components. To facilitate deployment, we present a framework that generates customized FPGA-based accelerators for BayesCVNNs, leveraging a set of optimized building blocks. Experiments demonstrate the best configuration can be effectively found via the automated search, attaining higher performance with lower hardware costs compared with manually crafted models. The optimized accelerators achieve approximately 4.5x and 13x speedups on different models with less than 10% power consumption compared to GPU implementations, and outperform existing work in both algorithm and hardware aspects. Our code is publicly available at: https://github.com/zehuanzhang/BayesCVNN.git.

In uncertainty quantification, evaluating sensitivity measures under specific conditions (i.e., conditional Sobol' indices) is essential for systems with parameterized responses, such as spatial fields or varying operating conditions. Traditional approaches often rely on point-wise modeling, which is computationally expensive and may lack consistency across the parameter space. This paper demonstrates that for a pre-trained global Polynomial Chaos Expansion (PCE) model, the analytical conditional Sobol' indices are inherently embedded within its basis functions. By leveraging the tensor-product property of PCE bases, we reformulate the global expansion into a set of analytical coefficient fields that depend on the conditioning variables. Based on the preservation of orthogonality under conditional probability measures, we derive closed-form expressions for conditional variances and Sobol' indices. This framework bypasses the need for repetitive modeling or additional sampling, transforming conditional sensitivity analysis into a purely algebraic post-processing step. Numerical benchmarks indicate that the proposed method ensures physical coherence and offers superior numerical robustness and computational efficiency compared to conventional point-wise approaches.

This paper studies uncertainty quantification for large language models (LLMs) under black-box access, where only a small number of responses can be sampled for each query. In this setting, estimating the effective semantic alphabet size--that is, the number of distinct meanings expressed in the sampled responses--provides a useful proxy for downstream risk. However, frequency-based estimators tend to undercount rare semantic modes when the sample size is small, while graph-spectral quantities alone are not designed to estimate semantic occupancy accurately. To address this issue, we propose SHADE (Soft-Hybrid Alphabet Dynamic Estimator), a simple and interpretable estimator that combines Generalized Good-Turing coverage with a heat-kernel trace of the normalized Laplacian constructed from an entailment-weighted graph over sampled responses. The estimated coverage adaptively determines the fusion rule: under high coverage, SHADE uses a convex combination of the two signals, while under low coverage it applies a LogSumExp fusion to emphasize missing or weakly observed semantic modes. A finite-sample correction is then introduced to stabilize the resulting cardinality estimate before converting it into a coverage-adjusted semantic entropy score. Experiments on pooled semantic alphabet-size estimation against large-sample references and on QA incorrectness detection show that SHADE achieves the strongest improvements in the most sample-limited regime, while the performance gap narrows as the number of samples increases. These results suggest that hybrid semantic occupancy estimation is particularly beneficial when black-box uncertainty quantification must operate under tight sampling budgets.