Daily Papers

Large language models (LLMs) as a judge enable scalable evaluation, but their judgments can be sensitive to response order and, even after removing such position effects, can still diverge systematically from human preferences.We introduce DIAL, a unified framework that combines abundant LLM comparisons with limited human comparisons to separate judge-specific position effects, learn shared structure in position-debiased LLM preferences, and adaptively calibrate that structure toward the human preference target. Theoretically, we study three aspects of DIAL: (i) identification of latent LLM preferences, position effects, and human calibration; (ii) adaptive estimation that balances LLM anchoring against limited human evidence; and (iii) fixed-weight uncertainty quantification for the calibrated human preference. Empirically, we evaluate position debiasing and human alignment separately in controlled simulations and on three human-preference benchmarks, showing that DIAL remains robust to unbalanced response order, achieves strong human-aligned rankings with limited labels, and adapts toward human evidence when LLM information is imperfect. Our real-data study collects over 410K judgments from 21 LLM judges in both display orders, providing a resource for future studies of LLM-judge bias, heterogeneity, and human alignment.

We present Δ-UQ -- a novel, general-purpose uncertainty estimator using the concept of anchoring in predictive models. Anchoring works by first transforming the input into a tuple consisting of an anchor point drawn from a prior distribution, and a combination of the input sample with the anchor using a pretext encoding scheme. This encoding is such that the original input can be perfectly recovered from the tuple -- regardless of the choice of the anchor. Therefore, any predictive model should be able to predict the target response from the tuple alone (since it implicitly represents the input). Moreover, by varying the anchors for a fixed sample, we can estimate uncertainty in the prediction even using only a single predictive model. We find this uncertainty is deeply connected to improper sampling of the input data, and inherent noise, enabling us to estimate the total uncertainty in any system. With extensive empirical studies on a variety of use-cases, we demonstrate that Δ-UQ outperforms several competitive baselines. Specifically, we study model fitting, sequential model optimization, model based inversion in the regression setting and out of distribution detection, & calibration under distribution shifts for classification.

Convolutional image classifiers can achieve high predictive accuracy, but quantifying their uncertainty remains an unresolved challenge, hindering their deployment in consequential settings. Existing uncertainty quantification techniques, such as Platt scaling, attempt to calibrate the network's probability estimates, but they do not have formal guarantees. We present an algorithm that modifies any classifier to output a predictive set containing the true label with a user-specified probability, such as 90%. The algorithm is simple and fast like Platt scaling, but provides a formal finite-sample coverage guarantee for every model and dataset. Our method modifies an existing conformal prediction algorithm to give more stable predictive sets by regularizing the small scores of unlikely classes after Platt scaling. In experiments on both Imagenet and Imagenet-V2 with ResNet-152 and other classifiers, our scheme outperforms existing approaches, achieving coverage with sets that are often factors of 5 to 10 smaller than a stand-alone Platt scaling baseline.

Uncertainty quantification (UQ) is vital for trustworthy deep learning, yet existing methods are either computationally intensive, such as Bayesian or ensemble methods, or provide only partial, task-specific estimates, such as single-forward-pass techniques. In this paper, we propose a post-hoc single-forward-pass framework that jointly captures aleatoric and epistemic uncertainty without modifying or retraining pretrained models. Our method applies Split-Point Analysis (SPA) to decompose predictive residuals into upper and lower subsets, computing Mean Absolute Residuals (MARs) on each side. We prove that, under ideal conditions, the total MAR equals the harmonic mean of subset MARs; deviations define a novel Self-consistency Discrepancy Score (SDS) for fine-grained epistemic estimation across regression and classification. For regression, side-specific quantile regression yields prediction intervals with improved empirical coverage, which are further calibrated via SDS. For classification, when calibration data are available, we apply SPA-based calibration identities to adjust the softmax outputs and then compute predictive entropy on these calibrated probabilities. Extensive experiments on diverse regression and classification benchmarks demonstrate that our framework matches or exceeds several state-of-the-art UQ methods while incurring minimal overhead. Our source code is available at https://github.com/zzz0527/SPC-UQ.

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods in classification tasks. We introduce the confusion density matrix -- a kernel-based approximation of the misclassification density -- and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.

To provide rigorous uncertainty quantification for online learning models, we develop a framework for constructing uncertainty sets that provably control risk -- such as coverage of confidence intervals, false negative rate, or F1 score -- in the online setting. This extends conformal prediction to apply to a larger class of online learning problems. Our method guarantees risk control at any user-specified level even when the underlying data distribution shifts drastically, even adversarially, over time in an unknown fashion. The technique we propose is highly flexible as it can be applied with any base online learning algorithm (e.g., a deep neural network trained online), requiring minimal implementation effort and essentially zero additional computational cost. We further extend our approach to control multiple risks simultaneously, so the prediction sets we generate are valid for all given risks. To demonstrate the utility of our method, we conduct experiments on real-world tabular time-series data sets showing that the proposed method rigorously controls various natural risks. Furthermore, we show how to construct valid intervals for an online image-depth estimation problem that previous sequential calibration schemes cannot handle.

While improving prediction accuracy has been the focus of machine learning in recent years, this alone does not suffice for reliable decision-making. Deploying learning systems in consequential settings also requires calibrating and communicating the uncertainty of predictions. To convey instance-wise uncertainty for prediction tasks, we show how to generate set-valued predictions from a black-box predictor that control the expected loss on future test points at a user-specified level. Our approach provides explicit finite-sample guarantees for any dataset by using a holdout set to calibrate the size of the prediction sets. This framework enables simple, distribution-free, rigorous error control for many tasks, and we demonstrate it in five large-scale machine learning problems: (1) classification problems where some mistakes are more costly than others; (2) multi-label classification, where each observation has multiple associated labels; (3) classification problems where the labels have a hierarchical structure; (4) image segmentation, where we wish to predict a set of pixels containing an object of interest; and (5) protein structure prediction. Lastly, we discuss extensions to uncertainty quantification for ranking, metric learning and distributionally robust learning.

Uncertainty quantification (UQ) is a critical aspect of artificial intelligence (AI) systems, particularly in high-risk domains such as healthcare, autonomous systems, and financial technology, where decision-making processes must account for uncertainty. This review explores the evolution of uncertainty quantification techniques in AI, distinguishing between aleatoric and epistemic uncertainties, and discusses the mathematical foundations and methods used to quantify these uncertainties. We provide an overview of advanced techniques, including probabilistic methods, ensemble learning, sampling-based approaches, and generative models, while also highlighting hybrid approaches that integrate domain-specific knowledge. Furthermore, we examine the diverse applications of UQ across various fields, emphasizing its impact on decision-making, predictive accuracy, and system robustness. The review also addresses key challenges such as scalability, efficiency, and integration with explainable AI, and outlines future directions for research in this rapidly developing area. Through this comprehensive survey, we aim to provide a deeper understanding of UQ's role in enhancing the reliability, safety, and trustworthiness of AI systems.

Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product between a divergence function and the posterior. Current methods such as Deep Ensembles or MC dropout underperform at estimating the epistemic uncertainty, since they primarily consider the posterior when sampling models. We suggest Quantification of Uncertainty with Adversarial Models (QUAM) to better estimate the epistemic uncertainty. QUAM identifies regions where the whole product under the integral is large, not just the posterior. Consequently, QUAM has lower approximation error of the epistemic uncertainty compared to previous methods. Models for which the product is large correspond to adversarial models (not adversarial examples!). Adversarial models have both a high posterior as well as a high divergence between their predictions and that of a reference model. Our experiments show that QUAM excels in capturing epistemic uncertainty for deep learning models and outperforms previous methods on challenging tasks in the vision domain.

Bayesian neural networks (BNN) and deep ensembles are principled approaches to estimate the predictive uncertainty of a deep learning model. However their practicality in real-time, industrial-scale applications are limited due to their heavy memory and inference cost. This motivates us to study principled approaches to high-quality uncertainty estimation that require only a single deep neural network (DNN). By formalizing the uncertainty quantification as a minimax learning problem, we first identify input distance awareness, i.e., the model's ability to quantify the distance of a testing example from the training data in the input space, as a necessary condition for a DNN to achieve high-quality (i.e., minimax optimal) uncertainty estimation. We then propose Spectral-normalized Neural Gaussian Process (SNGP), a simple method that improves the distance-awareness ability of modern DNNs, by adding a weight normalization step during training and replacing the output layer with a Gaussian process. On a suite of vision and language understanding tasks and on modern architectures (Wide-ResNet and BERT), SNGP is competitive with deep ensembles in prediction, calibration and out-of-domain detection, and outperforms the other single-model approaches.

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify the uncertainty of their predictions, limiting their broader adoption in critical real-world applications. Uncertainty Quantification (UQ) for Deep Learning seeks to address this challenge by providing methods to improve the reliability of uncertainty estimates. Although numerous techniques have been proposed, a unified tool offering a seamless workflow to evaluate and integrate these methods remains lacking. To bridge this gap, we introduce Torch-Uncertainty, a PyTorch and Lightning-based framework designed to streamline DNN training and evaluation with UQ techniques and metrics. In this paper, we outline the foundational principles of our library and present comprehensive experimental results that benchmark a diverse set of UQ methods across classification, segmentation, and regression tasks. Our library is available at https://github.com/ENSTA-U2IS-AI/Torch-Uncertainty

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While current efforts focus on improving uncertainty quantification accuracy and efficiency, there is a need to identify uncertainty sources and take actions to mitigate their effects on predictions. Therefore, we propose to develop explainable and actionable Bayesian deep learning methods to not only perform accurate uncertainty quantification but also explain the uncertainties, identify their sources, and propose strategies to mitigate the uncertainty impacts. Specifically, we introduce a gradient-based uncertainty attribution method to identify the most problematic regions of the input that contribute to the prediction uncertainty. Compared to existing methods, the proposed UA-Backprop has competitive accuracy, relaxed assumptions, and high efficiency. Moreover, we propose an uncertainty mitigation strategy that leverages the attribution results as attention to further improve the model performance. Both qualitative and quantitative evaluations are conducted to demonstrate the effectiveness of our proposed methods.

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.

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

Large language models are informing decisions with ever-higher stakes. As the consequences of their errors grow, a central question becomes harder to ignore: how much can we trust an individual answer? Yet recognizing when to defer remains difficult because language models can present incorrect conclusions with fluent explanations and an authoritative tone. Uncertainty quantification seeks to address this disconnect by estimating the reliability of individual predictions. However, many existing methods require repeated generations or separately trained components, and their scalar estimates do not reveal where uncertainty arises or how it evolves during reasoning. Recent work has also shown that generation length can be strongly associated with uncertainty estimates and correctness, raising the question of how much of an estimator's predictive power comes from uncertainty-specific information rather than output length alone. Mechanistic interpretability offers a way to address these limitations by connecting human-interpretable concepts to intermediate model states. Building on this capability, we introduce the U-Space, a low-dimensional subspace that makes a model's evolving uncertainty measurable and interpretable. We identify semantic anchors for doubt and certainty, map their unembedding directions back into the residual space, and combine their contrasts into an orthogonal basis. The U-Lens projects each token state onto these basis vectors, yielding an interpretable token-level uncertainty map that can be inspected directly or aggregated into a scalar uncertainty score. Our approach requires no correctness labels, repeated generations, or training. Across reasoning benchmarks, its confidence score outperforms established baselines under both standard and length-controlled evaluation and transfers more reliably than supervised estimators. Code: https://github.com/s2labres/U-Space.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Existing methods for uncertainty quantification incur massive memory and compute overhead, often requiring multiple models/inferences. Hence they are impractical on ultra-low-power KB-sized TinyML devices. To reduce overhead, prior works have proposed the use of early-exit networks as ensembles to quantify uncertainty in a single forward-pass. However, they still have a prohibitive cost for tinyML. To address these challenges, we propose QUTE, a novel resource-efficient early-exit-assisted ensemble architecture optimized for tinyML models. QUTE adds additional output blocks at the final exit of the base network and distills the knowledge of early-exits into these blocks to create a diverse and lightweight ensemble architecture. Our results show that QUTE outperforms popular prior works, and improves the quality of uncertainty estimates by 6% with 3.1x lower model size on average compared to the most relevant prior work. Furthermore, we demonstrate that QUTE is also effective in detecting co-variate shifted and out-of-distribution inputs, and shows competitive performance relative to G-ODIN, a state-of-the-art generalized OOD detector.

Estimating the uncertainty of responses of Large Language Models~(LLMs) remains a critical challenge. While recent Bayesian methods have demonstrated effectiveness in quantifying uncertainty through low-rank weight updates, they typically require complex fine-tuning or post-training procedures. In this paper, we propose Training-Free Bayesianization~(TFB), a novel framework that transforms existing off-the-shelf trained LoRA adapters into Bayesian ones without additional training. TFB systematically searches for the maximally acceptable level of variance in the weight posterior, constrained within a family of low-rank isotropic Gaussian distributions. We theoretically demonstrate that under mild conditions, this search process is equivalent to variational inference for the weights. Through comprehensive experiments, we show that TFB achieves superior uncertainty estimation and generalization compared to existing methods while eliminating the need for complex training procedures. Code will be available at https://github.com/Wang-ML-Lab/bayesian-peft.

Uncertainty quantification (UQ) is an important technique for ensuring the trustworthiness of LLMs, given their tendency to hallucinate. Existing state-of-the-art UQ approaches for free-form generation rely heavily on sampling, which incurs high computational cost and variance. In this work, we propose the first gradient-based UQ method for free-form generation, SemGrad, which is sampling-free and computationally efficient. Unlike prior gradient-based methods developed for classification tasks that operates in parameter space, we propose to consider gradients in semantic space. Our method builds on the key intuition that a confident LLM should maintain stable output distributions under semantically equivalent input perturbations. We interpret the stability as the gradients in semantic space and introduce a Semantic Preservation Score (SPS) to identify embeddings that best capture semantics, with respect to which gradients are computed. We further propose HybridGrad, which combines the strengths of SemGrad and parameter gradients. Experiments demonstrate that both of our methods provide efficient and effective uncertainty estimates, achieving superior performance than state-of-the-art methods, particularly in settings with multiple valid responses.

Uncertainty quantification has received increasing attention in machine learning in the recent past. In particular, a distinction between aleatoric and epistemic uncertainty has been found useful in this regard. The latter refers to the learner's (lack of) knowledge and appears to be especially difficult to measure and quantify. In this paper, we analyse a recent proposal based on the idea of a second-order learner, which yields predictions in the form of distributions over probability distributions. While standard (first-order) learners can be trained to predict accurate probabilities, namely by minimising suitable loss functions on sample data, we show that loss minimisation does not work for second-order predictors: The loss functions proposed for inducing such predictors do not incentivise the learner to represent its epistemic uncertainty in a faithful way.

As machine learning (ML) enters high-stakes domains, trustworthy uncertainty quantification (UQ) is essential for safety. In this paper we introduce PCS-UQ, a framework based on the Predictability, Computability, and Stability (PCS) principles for veridical data science. Starting with a candidate set of models or algorithms, PCS-UQ integrates a rigorous prediction-check to screen out unsuitable models in the set and utilizes bootstrap samples, in order to capture both inter-sample variability and algorithmic instability for the prediction-checked algorithms. We then introduce a novel multiplicative calibration scheme to enhance local adaptivity, which basically corresponds to a new score in conformal prediction. Moreover, we produce a compilation of 17 real-world regression datasets with manually-constructed subgroups. On this benchmark, PCS-UQ maintains the target coverage while outperforming or matching conformal methods equipped with oracle-selected algorithms in interval width. PCS-UQ achieves consistent subgroup coverage, outperforming these oracle-selected conformal methods. Notably, PCS-UQ stands out in achieving both competitive interval widths and consistent subgroup coverage.Across 6 classification datasets, PCS-UQ reduces prediction set sizes by 20\%. To scale the framework for deep learning, we propose computationally efficient variants that bypass expensive retraining. On three computer vision benchmarks, these variants reduce prediction set sizes by 20\% over conformal baselines. Finally, we provide theoretical proof that a modified PCS-UQ algorithm preserves valid coverage under exchangeability as a form of split conformal inference.

Multi-class classification methods that produce sets of probabilistic classifiers, such as ensemble learning methods, are able to model aleatoric and epistemic uncertainty. Aleatoric uncertainty is then typically quantified via the Bayes error, and epistemic uncertainty via the size of the set. In this paper, we extend the notion of calibration, which is commonly used to evaluate the validity of the aleatoric uncertainty representation of a single probabilistic classifier, to assess the validity of an epistemic uncertainty representation obtained by sets of probabilistic classifiers. Broadly speaking, we call a set of probabilistic classifiers calibrated if one can find a calibrated convex combination of these classifiers. To evaluate this notion of calibration, we propose a novel nonparametric calibration test that generalizes an existing test for single probabilistic classifiers to the case of sets of probabilistic classifiers. Making use of this test, we empirically show that ensembles of deep neural networks are often not well calibrated.

Accurate uncertainty quantification (UQ) in Large Language Models (LLMs) is critical for trustworthy deployment. While real-world language is inherently ambiguous, reflecting aleatoric uncertainty, existing UQ methods are typically benchmarked against tasks with no ambiguity. In this work, we demonstrate that while current uncertainty estimators perform well under the restrictive assumption of no ambiguity, they degrade to close-to-random performance on ambiguous data. To this end, we introduce MAQA* and AmbigQA*, the first ambiguous question-answering (QA) datasets equipped with ground-truth answer distributions estimated from factual co-occurrence. We find this performance deterioration to be consistent across different estimation paradigms: using the predictive distribution itself, internal representations throughout the model, and an ensemble of models. We show that this phenomenon can be theoretically explained, revealing that predictive-distribution and ensemble-based estimators are fundamentally limited under ambiguity. Overall, our study reveals a key shortcoming of current UQ methods for LLMs and motivates a rethinking of current modeling paradigms.

As LLMs generate increasingly long outputs, effective uncertainty estimation must identify errors at fine-grained levels rather than discard entire responses. While such methods exist, evaluating uncertainty at any resolution (token to an entire generation) is challenging and highly sensitive to label imperfections, making zero-noise benchmarks essential; yet, long-form generation benchmarks tend to rely on fallible labels rather than deterministic ground truth. We introduce Single-answer Atomic Long-form Target (SALT), a benchmark of six procedurally generated tasks with single deterministic long textual ground truths, enabling unit-level evaluation of correctness, calibration, and ranking without external judges. Equipped with SALT, our analysis of 50+ LLMs reveals key insights: We identify which confidence functions dominate each uncertainty aspect and show that confidence ranking largely breaks at atomic resolution, even when clearer separability emerges at coarser line-level units. SALT further enables controlled atom-level interventions throughout generation, revealing two separable drivers of future errors: propagation from corrupted prefixes, dominated by global context correctness, and bounded degradation from increasing answer-context length. Finally, we demonstrate that reasoning, via Chain-of-Thought prompting or internalized through training, introduces a trade-off, improving accuracy while degrading confidence ranking. These findings directly impact risk-critical applications requiring reliable error identification and mitigation.

Representation learning has significantly driven the field to develop pretrained models that can act as a valuable starting point when transferring to new datasets. With the rising demand for reliable machine learning and uncertainty quantification, there is a need for pretrained models that not only provide embeddings but also transferable uncertainty estimates. To guide the development of such models, we propose the Uncertainty-aware Representation Learning (URL) benchmark. Besides the transferability of the representations, it also measures the zero-shot transferability of the uncertainty estimate using a novel metric. We apply URL to evaluate eleven uncertainty quantifiers that are pretrained on ImageNet and transferred to eight downstream datasets. We find that approaches that focus on the uncertainty of the representation itself or estimate the prediction risk directly outperform those that are based on the probabilities of upstream classes. Yet, achieving transferable uncertainty quantification remains an open challenge. Our findings indicate that it is not necessarily in conflict with traditional representation learning goals. Code is provided under https://github.com/mkirchhof/url .

Trainable evaluation metrics for machine translation (MT) exhibit strong correlation with human judgements, but they are often hard to interpret and might produce unreliable scores under noisy or out-of-domain data. Recent work has attempted to mitigate this with simple uncertainty quantification techniques (Monte Carlo dropout and deep ensembles), however these techniques (as we show) are limited in several ways -- for example, they are unable to distinguish between different kinds of uncertainty, and they are time and memory consuming. In this paper, we propose more powerful and efficient uncertainty predictors for MT evaluation, and we assess their ability to target different sources of aleatoric and epistemic uncertainty. To this end, we develop and compare training objectives for the COMET metric to enhance it with an uncertainty prediction output, including heteroscedastic regression, divergence minimization, and direct uncertainty prediction. Our experiments show improved results on uncertainty prediction for the WMT metrics task datasets, with a substantial reduction in computational costs. Moreover, they demonstrate the ability of these predictors to address specific uncertainty causes in MT evaluation, such as low quality references and out-of-domain data.

Although large language models (LLMs) are capable of performing various tasks, they still suffer from producing plausible but incorrect responses. To improve the reliability of LLMs, recent research has focused on uncertainty quantification to predict whether a response is correct or not. However, most uncertainty quantification methods have been evaluated on questions requiring a single clear answer, ignoring the existence of data uncertainty that arises from irreducible randomness. Instead, these methods only consider model uncertainty, which arises from a lack of knowledge. In this paper, we investigate previous uncertainty quantification methods under the presence of data uncertainty. Our contributions are two-fold: 1) proposing a new Multi-Answer Question Answering dataset, MAQA, consisting of world knowledge, mathematical reasoning, and commonsense reasoning tasks to evaluate uncertainty quantification regarding data uncertainty, and 2) assessing 5 uncertainty quantification methods of diverse white- and black-box LLMs. Our findings show that entropy and consistency-based methods estimate the model uncertainty well even under data uncertainty, while other methods for white- and black-box LLMs struggle depending on the tasks. Additionally, methods designed for white-box LLMs suffer from overconfidence in reasoning tasks compared to simple knowledge queries. We believe our observations will pave the way for future work on uncertainty quantification in realistic setting.

The accessibility of spatially distributed data, enabled by affordable sensors, field, and numerical experiments, has facilitated the development of data-driven solutions for scientific problems, including climate change, weather prediction, and urban planning. Neural Partial Differential Equations (Neural PDEs), which combine deep learning (DL) techniques with domain expertise (e.g., governing equations) for parameterization, have proven to be effective in capturing valuable correlations within spatiotemporal datasets. However, sparse and noisy measurements coupled with modeling approximation introduce aleatoric and epistemic uncertainties. Therefore, quantifying uncertainties propagated from model inputs to outputs remains a challenge and an essential goal for establishing the trustworthiness of Neural PDEs. This work evaluates various Uncertainty Quantification (UQ) approaches for both Forward and Inverse Problems in scientific applications. Specifically, we investigate the effectiveness of Bayesian methods, such as Hamiltonian Monte Carlo (HMC) and Monte-Carlo Dropout (MCD), and a more conventional approach, Deep Ensembles (DE). To illustrate their performance, we take two canonical PDEs: Burger's equation and the Navier-Stokes equation. Our results indicate that Neural PDEs can effectively reconstruct flow systems and predict the associated unknown parameters. However, it is noteworthy that the results derived from Bayesian methods, based on our observations, tend to display a higher degree of certainty in their predictions as compared to those obtained using the DE. This elevated certainty in predictions suggests that Bayesian techniques might underestimate the true underlying uncertainty, thereby appearing more confident in their predictions than the DE approach.

We study the problem of uncertainty quantification via prediction sets, in an online setting where the data distribution may vary arbitrarily over time. Recent work develops online conformal prediction techniques that leverage regret minimization algorithms from the online learning literature to learn prediction sets with approximately valid coverage and small regret. However, standard regret minimization could be insufficient for handling changing environments, where performance guarantees may be desired not only over the full time horizon but also in all (sub-)intervals of time. We develop new online conformal prediction methods that minimize the strongly adaptive regret, which measures the worst-case regret over all intervals of a fixed length. We prove that our methods achieve near-optimal strongly adaptive regret for all interval lengths simultaneously, and approximately valid coverage. Experiments show that our methods consistently obtain better coverage and smaller prediction sets than existing methods on real-world tasks, such as time series forecasting and image classification under distribution shift.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs, which learn a distribution over weights, are currently the state-of-the-art for estimating predictive uncertainty; however these require significant modifications to the training procedure and are computationally expensive compared to standard (non-Bayesian) NNs. We propose an alternative to Bayesian NNs that is simple to implement, readily parallelizable, requires very little hyperparameter tuning, and yields high quality predictive uncertainty estimates. Through a series of experiments on classification and regression benchmarks, we demonstrate that our method produces well-calibrated uncertainty estimates which are as good or better than approximate Bayesian NNs. To assess robustness to dataset shift, we evaluate the predictive uncertainty on test examples from known and unknown distributions, and show that our method is able to express higher uncertainty on out-of-distribution examples. We demonstrate the scalability of our method by evaluating predictive uncertainty estimates on ImageNet.

Large language models (LLMs) have transformed natural language processing, but their reliable deployment requires effective uncertainty quantification (UQ). Existing UQ methods are often heuristic and lack a probabilistic foundation. This paper begins by providing a theoretical justification for the role of perturbations in UQ for LLMs. We then introduce a dual random walk perspective, modeling input-output pairs as two Markov chains with transition probabilities defined by semantic similarity. Building on this, we propose a fully probabilistic framework based on an inverse model, which quantifies uncertainty by evaluating the diversity of the input space conditioned on a given output through systematic perturbations. Within this framework, we define a new uncertainty measure, Inv-Entropy. A key strength of our framework is its flexibility: it supports various definitions of uncertainty measures, embeddings, perturbation strategies, and similarity metrics. We also propose GAAP, a perturbation algorithm based on genetic algorithms, which enhances the diversity of sampled inputs. In addition, we introduce a new evaluation metric, Temperature Sensitivity of Uncertainty (TSU), which directly assesses uncertainty without relying on correctness as a proxy. Extensive experiments demonstrate that Inv-Entropy outperforms existing semantic UQ methods. The code to reproduce the results can be found at https://github.com/UMDataScienceLab/Uncertainty-Quantification-for-LLMs.

The rapid proliferation of large language models (LLMs) has stimulated researchers to seek effective and efficient approaches to deal with LLM hallucinations and low-quality outputs. Uncertainty quantification (UQ) is a key element of machine learning applications in dealing with such challenges. However, research to date on UQ for LLMs has been fragmented in terms of techniques and evaluation methodologies. In this work, we address this issue by introducing a novel benchmark that implements a collection of state-of-the-art UQ baselines and offers an environment for controllable and consistent evaluation of novel UQ techniques over various text generation tasks. Our benchmark also supports the assessment of confidence normalization methods in terms of their ability to provide interpretable scores. Using our benchmark, we conduct a large-scale empirical investigation of UQ and normalization techniques across eleven tasks, identifying the most effective approaches. Code: https://github.com/IINemo/lm-polygraph Benchmark: https://huggingface.co/LM-Polygraph

Accurately quantifying a large language model's (LLM) predictive uncertainty is crucial for judging the reliability of its answers. While most existing research focuses on short, directly answerable questions with closed-form outputs (e.g., multiple-choice), involving intermediate reasoning steps in LLM responses is increasingly important. This added complexity complicates uncertainty quantification (UQ) because the probabilities assigned to answer tokens are conditioned on a vast space of preceding reasoning tokens. Direct marginalization is infeasible, and the dependency inflates probability estimates, causing overconfidence in UQ. To address this, we propose UQAC, an efficient method that narrows the reasoning space to a tractable size for marginalization. UQAC iteratively constructs an "attention chain" of tokens deemed "semantically crucial" to the final answer via a backtracking procedure. Starting from the answer tokens, it uses attention weights to identify the most influential predecessors, then iterates this process until reaching the input tokens. Similarity filtering and probability thresholding further refine the resulting chain, allowing us to approximate the marginal probabilities of the answer tokens, which serve as the LLM's confidence. We validate UQAC on multiple reasoning benchmarks with advanced open-source LLMs, demonstrating that it consistently delivers reliable UQ estimates with high computational efficiency.

The task of Error Prediction, namely predicting whether a model output is correct, is commonly tackled with Uncertainty Quantification (UQ). However, while uncertainty metrics capture when models lack knowledge or capacity to make a prediction, they also reflect aleatoric uncertainty, which is inherent in the model input and context. This paper presents a method for improving error prediction for Large Language Models (LLMs), by disentangling input ambiguity from UQ signal. We conduct experiments on the task of Question Answering (QA) with six UQ metrics and show that UQ metrics are more predictive of errors on unambiguous instances than on questions with multiple plausible answers. We use Gated Experts and Selective Prediction to incorporate gold and predicted ambiguity labels into the error prediction pipeline. We find that ambiguity information improves error prediction scores across model families, training and evaluation paradigms, datasets (including allegedly unambiguous ones), and sources of aleatoric uncertainty, yielding improvements of over 10 points of PRR for individual UQ metrics on standard datasets.

While Large Language Models (LLMs) have demonstrated remarkable potential in natural language generation and instruction following, a persistent challenge lies in their susceptibility to "hallucinations", which erodes trust in their outputs. Although Uncertainty Quantification (UQ) presents a promising solution, its accurate implementation within the context of LLMs remains a significant hurdle. To address this critical roadblock, our research originates from a fundamental heuristic insight: tokens within auto-regressive LLM-generated text do not equally reflect the underlying meaning. Some tokens carry greater relevance and representativeness than others, owing to the phenomenon of "linguistic redundancy", wherein a select few keywords suffice to convey the essence of lengthy sentences. Regrettably, existing methodologies treat all tokens with equal importance when estimating uncertainty, disregarding these inherent generative inequalities. Our analysis reveals a significant issue with state-of-the-art: numerous tokens (and sentences) of limited semantic significance receive equal or even excessive weighting during uncertainty estimation. To rectify this bias, we propose to jointly Shifting Attention to more Relevant (SAR) components, at both the token- and the sentence-levels for accurate uncertainty estimation. We conduct extensive experiments involving a range of popular "off-the-shelf" LLMs, including instruction-tuned LLMs such as Vicuna, WizardLM, and LLaMA-2-chat, as well as pretrained LLMs like OPT and LLaMA, with model sizes extending up to 33B parameters. We carry out evaluation across various free-form question-answering tasks, encompassing domains such as reading comprehension, science Q&A, and medical Q&A. Our experimental results demonstrate the superior performance of SAR in addressing the challenges of uncertainty estimation within the realm of LLMs.

Uncertainty Quantification (UQ) research has primarily focused on closed-book factual question answering (QA), while contextual QA remains unexplored, despite its importance in real-world applications. In this work, we focus on UQ for the contextual QA task and propose a theoretically grounded approach to quantify epistemic uncertainty. We begin by introducing a task-agnostic, token-level uncertainty measure defined as the cross-entropy between the predictive distribution of the given model and the unknown true distribution. By decomposing this measure, we isolate the epistemic component and approximate the true distribution by a perfectly prompted, idealized model. We then derive an upper bound for epistemic uncertainty and show that it can be interpreted as semantic feature gaps in the given model's hidden representations relative to the ideal model. We further apply this generic framework to the contextual QA task and hypothesize that three features approximate this gap: context-reliance (using the provided context rather than parametric knowledge), context comprehension (extracting relevant information from context), and honesty (avoiding intentional lies). Using a top-down interpretability approach, we extract these features by using only a small number of labeled samples and ensemble them to form a robust uncertainty score. Experiments on multiple QA benchmarks in both in-distribution and out-of-distribution settings show that our method substantially outperforms state-of-the-art unsupervised (sampling-free and sampling-based) and supervised UQ methods, achieving up to a 13-point PRR improvement while incurring a negligible inference overhead.

Modern machine learning methods including deep learning have achieved great success in predictive accuracy for supervised learning tasks, but may still fall short in giving useful estimates of their predictive {\em uncertainty}. Quantifying uncertainty is especially critical in real-world settings, which often involve input distributions that are shifted from the training distribution due to a variety of factors including sample bias and non-stationarity. In such settings, well calibrated uncertainty estimates convey information about when a model's output should (or should not) be trusted. Many probabilistic deep learning methods, including Bayesian-and non-Bayesian methods, have been proposed in the literature for quantifying predictive uncertainty, but to our knowledge there has not previously been a rigorous large-scale empirical comparison of these methods under dataset shift. We present a large-scale benchmark of existing state-of-the-art methods on classification problems and investigate the effect of dataset shift on accuracy and calibration. We find that traditional post-hoc calibration does indeed fall short, as do several other previous methods. However, some methods that marginalize over models give surprisingly strong results across a broad spectrum of tasks.

We introduce BSDetector, a method for detecting bad and speculative answers from a pretrained Large Language Model by estimating a numeric confidence score for any output it generated. Our uncertainty quantification technique works for any LLM accessible only via a black-box API, whose training data remains unknown. By expending a bit of extra computation, users of any LLM API can now get the same response as they would ordinarily, as well as a confidence estimate that cautions when not to trust this response. Experiments on both closed and open-form Question-Answer benchmarks reveal that BSDetector more accurately identifies incorrect LLM responses than alternative uncertainty estimation procedures (for both GPT-3 and ChatGPT). By sampling multiple responses from the LLM and considering the one with the highest confidence score, we can additionally obtain more accurate responses from the same LLM, without any extra training steps. In applications involving automated evaluation with LLMs, accounting for our confidence scores leads to more reliable evaluation in both human-in-the-loop and fully-automated settings (across both GPT 3.5 and 4).

As LLM-based judges become integral to industry applications, obtaining well-calibrated uncertainty estimates efficiently has become critical for production deployment. However, existing techniques, such as verbalized confidence and multi-generation methods, are often either poorly calibrated or computationally expensive. We introduce linear probes trained with a Brier score-based loss to provide calibrated uncertainty estimates from reasoning judges' hidden states, requiring no additional model training. We evaluate our approach on both objective tasks (reasoning, mathematics, factuality, coding) and subjective human preference judgments. Our results demonstrate that probes achieve superior calibration compared to existing methods with approx10x computational savings, generalize robustly to unseen evaluation domains, and deliver higher accuracy on high-confidence predictions. However, probes produce conservative estimates that underperform on easier datasets but may benefit safety-critical deployments prioritizing low false-positive rates. Overall, our work demonstrates that interpretability-based uncertainty estimation provides a practical and scalable plug-and-play solution for LLM judges in production.

Generative video models demonstrate impressive text-to-video capabilities, spurring widespread adoption in many real-world applications. However, like large language models (LLMs), video generation models tend to hallucinate, producing plausible videos even when they are factually wrong. Although uncertainty quantification (UQ) of LLMs has been extensively studied in prior work, no UQ method for video models exists, raising critical safety concerns. To our knowledge, this paper represents the first work towards quantifying the uncertainty of video models. We present a framework for uncertainty quantification of generative video models, consisting of: (i) a metric for evaluating the calibration of video models based on robust rank correlation estimation with no stringent modeling assumptions; (ii) a black-box UQ method for video models (termed S-QUBED), which leverages latent modeling to rigorously decompose predictive uncertainty into its aleatoric and epistemic components; and (iii) a UQ dataset to facilitate benchmarking calibration in video models. By conditioning the generation task in the latent space, we disentangle uncertainty arising due to vague task specifications from that arising from lack of knowledge. Through extensive experiments on benchmark video datasets, we demonstrate that S-QUBED computes calibrated total uncertainty estimates that are negatively correlated with the task accuracy and effectively computes the aleatoric and epistemic constituents.

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 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.

Large language models (LLMs) excel in many tasks but struggle to accurately quantify uncertainty in their generated responses. This limitation makes it challenging to detect misinformation and ensure reliable decision-making. Existing uncertainty quantification (UQ) methods for LLMs are primarily prompt-wise rather than response-wise, often requiring multiple response samples, which incurs high computational costs. Moreover, LLMs have been shown to be overconfident, particularly when using reasoning steps to derive their answers. In this work, we propose CoT-UQ, a response-wise UQ framework that integrates LLMs' inherent reasoning capabilities through Chain-of-Thought (CoT) into the UQ process. CoT-UQ captures critical information during inference by extracting keywords from each reasoning step and assessing their importance to the final answer. This key reasoning information is then aggregated to produce a final uncertainty estimate. We conduct extensive experiments based on LLaMA Family with model sizes varying from 8B to 13B across logical and mathematical reasoning tasks. Experimental results demonstrate that CoT-UQ significantly outperforms existing UQ methods, achieving an average improvement of 5.9% AUROC compared to current UQ methods. The code is available at: https://github.com/ZBox1005/CoT-UQ.

Automated segmentation of BUS images is important for precise lesion delineation and tumor characterization, but is challenged by inherent artifacts and dataset inconsistencies. In this work, we evaluate the use of a modified Residual Encoder U-Net for breast ultrasound segmentation, with a focus on uncertainty quantification. We identify and correct for data duplication in the BUSI dataset, and use a deduplicated subset for more reliable estimates of generalization performance. Epistemic uncertainty is quantified using Monte Carlo dropout, deep ensembles, and their combination. Models are benchmarked on both in-distribution and out-of-distribution datasets to demonstrate how they generalize to unseen cross-domain data. Our approach achieves state-of-the-art segmentation accuracy on the Breast-Lesion-USG dataset with in-distribution validation, and provides calibrated uncertainty estimates that effectively signal regions of low model confidence. Performance declines and increased uncertainty observed in out-of-distribution evaluation highlight the persistent challenge of domain shift in medical imaging, and the importance of integrated uncertainty modeling for trustworthy clinical deployment. Code available at: https://github.com/toufiqmusah/nn-uncertainty.git

Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of uncertainty relative to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions corresponding to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

We address the neural network robustness problem by adding Similarity (i.e., correctly predicted depth-matches into training)-awareness and Distance-to-training-distribution-awareness to the existing output Magnitude (i.e., decision-boundary)-awareness of the softmax function. The resulting SDM activation function provides strong signals of the relative epistemic (reducible) predictive uncertainty. We use this novel behavior to further address the complementary HCI problem of mapping the output to human-interpretable summary statistics over relevant partitions of a held-out calibration set. Estimates of prediction-conditional uncertainty are obtained via a parsimonious learned transform over the class-conditional empirical CDFs of the output of a final-layer SDM activation function. For decision-making and as an intrinsic model check, estimates of class-conditional accuracy are obtained by further partitioning the high-probability regions of this calibrated output into class-conditional, region-specific CDFs. The uncertainty estimates from SDM calibration are remarkably robust to test-time distribution shifts and out-of-distribution inputs; incorporate awareness of the effective sample size; provide estimates of uncertainty from the learning and data splitting processes; and are well-suited for selective classification and conditional branching for additional test-time compute based on the predictive uncertainty, as for selective LLM generation, routing, and composition over multiple models and retrieval. Finally, we construct SDM networks, LLMs with uncertainty-aware verification and interpretability-by-exemplar as intrinsic properties. We provide open-source software implementing these results.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

While neural networks have been remarkably successful in a wide array of applications, implementing them in resource-constrained hardware remains an area of intense research. By replacing the weights of a neural network with quantized (e.g., 4-bit, or binary) counterparts, massive savings in computation cost, memory, and power consumption are attained. To that end, we generalize a post-training neural-network quantization method, GPFQ, that is based on a greedy path-following mechanism. Among other things, we propose modifications to promote sparsity of the weights, and rigorously analyze the associated error. Additionally, our error analysis expands the results of previous work on GPFQ to handle general quantization alphabets, showing that for quantizing a single-layer network, the relative square error essentially decays linearly in the number of weights -- i.e., level of over-parametrization. Our result holds across a range of input distributions and for both fully-connected and convolutional architectures thereby also extending previous results. To empirically evaluate the method, we quantize several common architectures with few bits per weight, and test them on ImageNet, showing only minor loss of accuracy compared to unquantized models. We also demonstrate that standard modifications, such as bias correction and mixed precision quantization, further improve accuracy.

Large Language and Vision-Language Models (LLMs/VLMs) are increasingly used in safety-critical applications, yet their opaque decision-making complicates risk assessment and reliability. Uncertainty quantification (UQ) helps assess prediction confidence and enables abstention when uncertainty is high. Conformal prediction (CP), a leading UQ method, provides statistical guarantees but relies on static thresholds, which fail to adapt to task complexity and evolving data distributions, leading to suboptimal trade-offs in accuracy, coverage, and informativeness. To address this, we propose learnable conformal abstention, integrating reinforcement learning (RL) with CP to optimize abstention thresholds dynamically. By treating CP thresholds as adaptive actions, our approach balances multiple objectives, minimizing prediction set size while maintaining reliable coverage. Extensive evaluations across diverse LLM/VLM benchmarks show our method outperforms Least Ambiguous Classifiers (LAC) and Adaptive Prediction Sets (APS), improving accuracy by up to 3.2%, boosting AUROC for hallucination detection by 22.19%, enhancing uncertainty-guided selective generation (AUARC) by 21.17%, and reducing calibration error by 70%-85%. These improvements hold across multiple models and datasets while consistently meeting the 90% coverage target, establishing our approach as a more effective and flexible solution for reliable decision-making in safety-critical applications. The code is available at: {https://github.com/sinatayebati/vlm-uncertainty}.

Reliable uncertainty estimation is critical for medical image segmentation, where automated contours feed downstream quantification and clinical decision support. Many strong uncertainty methods require repeated inference, while efficient single-forward-pass alternatives often provide weaker failure ranking or rely on restrictive feature-space assumptions. We present SegWithU, a post-hoc framework that augments a frozen pretrained segmentation backbone with a lightweight uncertainty head. SegWithU taps intermediate backbone features and models uncertainty as perturbation energy in a compact probe space using rank-1 posterior probes. It produces two voxel-wise uncertainty maps: a calibration-oriented map for probability tempering and a ranking-oriented map for error detection and selective prediction. Across ACDC, BraTS2024, and LiTS, SegWithU is the strongest and most consistent single-forward-pass baseline, achieving AUROC/AURC of 0.9838/2.4885, 0.9946/0.2660, and 0.9925/0.8193, respectively, while preserving segmentation quality. These results suggest that perturbation-based uncertainty modeling is an effective and practical route to reliability-aware medical segmentation. Source code is available at https://github.com/ProjectNeura/SegWithU.

Foundation models have become a dominant paradigm in machine learning, achieving remarkable performance across diverse tasks through large-scale pretraining. However, they often yield overconfident, uncalibrated predictions. The standard approach to quantifying epistemic uncertainty are ensembles of multiple independently trained models. But their computational cost scales linearly with ensemble size, making them impractical for large foundation models. We propose Singular Value Ensemble (SVE), a parameter-efficient implicit ensembling method. SVE builds on a simple, but powerful core assumption: namely, that the singular vectors of the weight matrices correspond to meaningful directions in the representation space. If the singular vectors are indeed meaningful (orthogonal) "knowledge directions", then a model ensemble can be obtained by modulating only how strongly each direction contributes to the output. Rather than learning new parameters for each ensemble member, we freeze the singular vectors and only train per-member singular values that rescale the contribution of each direction in that shared knowledge basis. Ensemble diversity emerges naturally during joint training as stochastic initialization and random batch sampling cause different members to converge to different combinations of the same underlying knowledge. SVE performs comparable to an explicit ensemble, while increasing the parameter count of the base model by <1%, making principled uncertainty estimation accessible in resource-constrained settings. We validate SVE on NLP and vision tasks with various different backbones and show that it improves calibration while maintaining predictive accuracy.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

Uncertainty quantification is essential when dealing with ill-conditioned inverse problems due to the inherent nonuniqueness of the solution. Bayesian approaches allow us to determine how likely an estimation of the unknown parameters is via formulating the posterior distribution. Unfortunately, it is often not possible to formulate a prior distribution that precisely encodes our prior knowledge about the unknown. Furthermore, adherence to handcrafted priors may greatly bias the outcome of the Bayesian analysis. To address this issue, we propose to use the functional form of a randomly initialized convolutional neural network as an implicit structured prior, which is shown to promote natural images and excludes images with unnatural noise. In order to incorporate the model uncertainty into the final estimate, we sample the posterior distribution using stochastic gradient Langevin dynamics and perform Bayesian model averaging on the obtained samples. Our synthetic numerical experiment verifies that deep priors combined with Bayesian model averaging are able to partially circumvent imaging artifacts and reduce the risk of overfitting in the presence of extreme noise. Finally, we present pointwise variance of the estimates as a measure of uncertainty, which coincides with regions that are more difficult to image.

Rigorous statistical evaluations of large language models (LLMs), including valid error bars and significance testing, are essential for meaningful and reliable performance assessment. Currently, when such statistical measures are reported, they typically rely on the Central Limit Theorem (CLT). In this position paper, we argue that while CLT-based methods for uncertainty quantification are appropriate when benchmarks consist of thousands of examples, they fail to provide adequate uncertainty estimates for LLM evaluations that rely on smaller, highly specialized benchmarks. In these small-data settings, we demonstrate that CLT-based methods perform very poorly, usually dramatically underestimating uncertainty (i.e. producing error bars that are too small). We give recommendations for alternative frequentist and Bayesian methods that are both easy to implement and more appropriate in these increasingly common scenarios. We provide a simple Python library for these Bayesian methods at https://github.com/sambowyer/bayes_evals .

Foundation models for segmentation such as the Segment Anything Model (SAM) family exhibit strong zero-shot performance, but remain vulnerable in shifted or limited-knowledge domains. This work investigates whether uncertainty quantification can mitigate such challenges and enhance model generalisability in a domain-agnostic manner. To this end, we (1) curate UncertSAM, a benchmark comprising eight datasets designed to stress-test SAM under challenging segmentation conditions including shadows, transparency, and camouflage; (2) evaluate a suite of lightweight, post-hoc uncertainty estimation methods; and (3) assess a preliminary uncertainty-guided prediction refinement step. Among evaluated approaches, a last-layer Laplace approximation yields uncertainty estimates that correlate well with segmentation errors, indicating a meaningful signal. While refinement benefits are preliminary, our findings underscore the potential of incorporating uncertainty into segmentation models to support robust, domain-agnostic performance. Our benchmark and code are made publicly available.

Reliable estimation of predictive uncertainty is crucial for machine learning applications, particularly in high-stakes scenarios where hedging against risks is essential. Despite its significance, there is no universal agreement on how to best quantify predictive uncertainty. In this work, we revisit core concepts to propose a framework for information-theoretic measures of predictive uncertainty. Our proposed framework categorizes predictive uncertainty measures according to two factors: (I) The predicting model (II) The approximation of the true predictive distribution. Examining all possible combinations of these two factors, we derive a set of predictive uncertainty measures that includes both known and newly introduced ones. We extensively evaluate these measures across a broad set of tasks, identifying conditions under which certain measures excel. Our findings show the importance of aligning the choice of uncertainty measure with the predicting model on in-distribution (ID) data, the limitations of epistemic uncertainty measures for out-of-distribution (OOD) data, and that the disentanglement between measures varies substantially between ID and OOD data. Together, these insights provide a more comprehensive understanding of predictive uncertainty measures, revealing their implicit assumptions and relationships.

Weight oscillation is an undesirable side effect of quantization-aware training, in which quantized weights frequently jump between two quantized levels, resulting in training instability and a sub-optimal final model. We discover that the learnable scaling factor, a widely-used de facto setting in quantization aggravates weight oscillation. In this study, we investigate the connection between the learnable scaling factor and quantized weight oscillation and use ViT as a case driver to illustrate the findings and remedies. In addition, we also found that the interdependence between quantized weights in query and key of a self-attention layer makes ViT vulnerable to oscillation. We, therefore, propose three techniques accordingly: statistical weight quantization (rm StatsQ) to improve quantization robustness compared to the prevalent learnable-scale-based method; confidence-guided annealing (rm CGA) that freezes the weights with high confidence and calms the oscillating weights; and query-key reparameterization (rm QKR) to resolve the query-key intertwined oscillation and mitigate the resulting gradient misestimation. Extensive experiments demonstrate that these proposed techniques successfully abate weight oscillation and consistently achieve substantial accuracy improvement on ImageNet. Specifically, our 2-bit DeiT-T/DeiT-S algorithms outperform the previous state-of-the-art by 9.8% and 7.7%, respectively. Code and models are available at: https://github.com/nbasyl/OFQ.

Uncertainty estimation is critical for cost-sensitive deep-learning applications (i.e. disease diagnosis). It is very challenging partly due to the inaccessibility of uncertainty groundtruth in most datasets. Previous works proposed to estimate the uncertainty from softmax calibration, Monte Carlo sampling, subjective logic and so on. However, these existing methods tend to be over-confident about their predictions with unreasonably low overall uncertainty, which originates from the imbalance between positive (correct classifications) and negative (incorrect classifications) samples. For this issue, we firstly propose the distributional imbalance to model the imbalance in uncertainty estimation as two kinds of distribution biases, and secondly propose Balanced True Class Probability (BTCP) framework, which learns an uncertainty estimator with a novel Distributional Focal Loss (DFL) objective. Finally, we evaluate the BTCP in terms of failure prediction and out-of-distribution (OOD) detection on multiple datasets. The experimental results show that BTCP outperforms other uncertainty estimation methods especially in identifying incorrect classifications.

Probabilistic circuits (PCs) are models that allow exact and tractable probabilistic inference. In contrast to neural networks, they are often assumed to be well-calibrated and robust to out-of-distribution (OOD) data. In this paper, we show that PCs are in fact not robust to OOD data, i.e., they don't know what they don't know. We then show how this challenge can be overcome by model uncertainty quantification. To this end, we propose tractable dropout inference (TDI), an inference procedure to estimate uncertainty by deriving an analytical solution to Monte Carlo dropout (MCD) through variance propagation. Unlike MCD in neural networks, which comes at the cost of multiple network evaluations, TDI provides tractable sampling-free uncertainty estimates in a single forward pass. TDI improves the robustness of PCs to distribution shift and OOD data, demonstrated through a series of experiments evaluating the classification confidence and uncertainty estimates on real-world data.

Conventional uncertainty-aware temporal difference (TD) learning often assumes a zero-mean Gaussian distribution for TD errors, leading to inaccurate error representations and compromised uncertainty estimation. We introduce a novel framework for generalized Gaussian error modeling in deep reinforcement learning to enhance the flexibility of error distribution modeling by incorporating additional higher-order moment, particularly kurtosis, thereby improving the estimation and mitigation of data-dependent aleatoric uncertainty. We examine the influence of the shape parameter of the generalized Gaussian distribution (GGD) on aleatoric uncertainty and provide a closed-form expression that demonstrates an inverse relationship between uncertainty and the shape parameter. Additionally, we propose a theoretically grounded weighting scheme to address epistemic uncertainty by fully leveraging the GGD. We refine batch inverse variance weighting with bias reduction and kurtosis considerations, enhancing robustness. Experiments with policy gradient algorithms demonstrate significant performance gains.

Quantization has become a crucial step for the efficient deployment of deep neural networks, where floating point operations are converted to simpler fixed point operations. In its most naive form, it simply consists in a combination of scaling and rounding transformations, leading to either a limited compression rate or a significant accuracy drop. Recently, Gradient-based post-training quantization (GPTQ) methods appears to be constitute a suitable trade-off between such simple methods and more powerful, yet expensive Quantization-Aware Training (QAT) approaches, particularly when attempting to quantize LLMs, where scalability of the quantization process is of paramount importance. GPTQ essentially consists in learning the rounding operation using a small calibration set. In this work, we challenge common choices in GPTQ methods. In particular, we show that the process is, to a certain extent, robust to a number of variables (weight selection, feature augmentation, choice of calibration set). More importantly, we derive a number of best practices for designing more efficient and scalable GPTQ methods, regarding the problem formulation (loss, degrees of freedom, use of non-uniform quantization schemes) or optimization process (choice of variable and optimizer). Lastly, we propose a novel importance-based mixed-precision technique. Those guidelines lead to significant performance improvements on all the tested state-of-the-art GPTQ methods and networks (e.g. +6.819 points on ViT for 4-bit quantization), paving the way for the design of scalable, yet effective quantization methods.

Text embeddings are essential components in modern NLP pipelines. While numerous embedding models have been proposed, their performance varies across domains. This variability motivates the use of ensemble techniques to combine complementary strengths. However, most existing ensemble methods operate on deterministic embeddings and fail to account for model-specific uncertainty, limiting their robustness and reliability in downstream applications. To address these limitations, we propose Uncertainty-driven Embedding Convolution (UEC). UEC first transforms deterministic embeddings into probabilistic ones in a post-hoc manner. It then computes adaptive ensemble weights based on embedding uncertainty, grounded in a Bayes-optimal solution under a surrogate loss. Additionally, UEC employs an uncertainty-aware similarity function that directly incorporates uncertainty into the similarity scoring, providing a theoretically grounded and efficient surrogate to distributional distances. Extensive experiments on diverse benchmarks demonstrate that UEC consistently improves both performance and robustness by leveraging principled uncertainty modeling.

While Large Language Models (LLMs) demonstrate impressive capabilities, they still struggle with generating factually incorrect content (i.e., hallucinations). A promising approach to mitigate this issue is enabling models to express uncertainty when unsure. Previous research on uncertainty modeling has primarily focused on short-form QA, but realworld applications often require much longer responses. In this work, we introduce the task of Long-form Generation with Uncertainty(LoGU). We identify two key challenges: Uncertainty Suppression, where models hesitate to express uncertainty, and Uncertainty Misalignment, where models convey uncertainty inaccurately. To tackle these challenges, we propose a refinement-based data collection framework and a two-stage training pipeline. Our framework adopts a divide-and-conquer strategy, refining uncertainty based on atomic claims. The collected data are then used in training through supervised fine-tuning (SFT) and direct preference optimization (DPO) to enhance uncertainty expression. Extensive experiments on three long-form instruction following datasets show that our method significantly improves accuracy, reduces hallucinations, and maintains the comprehensiveness of responses.

Uncertainty quantification (UQ) for large language models (LLMs) aims to provide reliable measures of predictive confidence, yet current methods are often unstable under meaning-preserving perturbations. Semantically equivalent paraphrases can induce substantial variability in predictive confidence, even for methods with formal guarantees, such as conformal prediction. To address this issue, we propose a paraphrase-aware UQ framework robust to semantic rewordings. Our approach trains a lightweight proxy model on LLM hidden states and aggregates its predictions across paraphrases to construct label-wise nonconformity scores. Under score exchangeability, conformal calibration retains marginal coverage. This guarantee can also hold under test-only rewording, provided that the paraphrase pipeline satisfies an additional distributional alignment condition. We evaluate three settings (normal, fully reworded, and semi-reworded) which apply rewording to neither dataset, both calibration and test datasets, or only the test dataset, respectively. Across seven multiple-choice QA benchmarks and multiple model families, our method produces compact prediction sets with empirical coverage generally near the nominal target, even in the semi-reworded setting. Ablation studies show that the learned proxy accounts for most of the reduction in set size, while paraphrase-augmented training and inference-time aggregation improve stability under rewording. Code is available at https://github.com/Raina-Xin/PA_Score.

The growing number of parameters and computational demands of large language models (LLMs) present significant challenges for their efficient deployment. Recently, there is an increasing interest in quantizing weights to extremely low precision while offsetting the resulting error with low-rank, high-precision error reconstruction terms. The combination of quantization and low-rank approximation is now popular in both adapter-based, parameter-efficient fine-tuning methods such as LoftQ and low-precision inference techniques including ZeroQuant-V2. Usually, the low-rank terms are calculated via the singular value decomposition (SVD) of the weight quantization error, minimizing the Frobenius and spectral norms of the weight approximation error. Recent methods like LQ-LoRA and LQER introduced hand-crafted heuristics to minimize errors in layer outputs (activations) rather than weights, resulting improved quantization results. However, these heuristic methods lack an analytical solution to guide the design of quantization error reconstruction terms. In this paper, we revisit this problem and formulate an analytical framework, named Quantization Error Reconstruction Analysis (QERA), and offer a closed-form solution to the problem. We show QERA benefits both existing low-precision fine-tuning and inference methods -- QERA achieves a fine-tuned accuracy gain of Δ_{acc} = 6.05% of 2-bit RoBERTa-base on GLUE compared to LoftQ; and obtains Δ_{acc} = 2.97% higher post-training quantization accuracy of 4-bit Llama-3.1-70B on average than ZeroQuant-V2 and Δ_{ppl} = - 0.28 lower perplexity on WikiText2 than LQER.

This paper introduces Bayesian uncertainty modeling using Stochastic Weight Averaging-Gaussian (SWAG) in Natural Language Understanding (NLU) tasks. We apply the approach to standard tasks in natural language inference (NLI) and demonstrate the effectiveness of the method in terms of prediction accuracy and correlation with human annotation disagreements. We argue that the uncertainty representations in SWAG better reflect subjective interpretation and the natural variation that is also present in human language understanding. The results reveal the importance of uncertainty modeling, an often neglected aspect of neural language modeling, in NLU tasks.

Forecasting has become a natural benchmark for reasoning under uncertainty. Yet existing evaluations of large language models remain limited to judgmental tasks in simple formats, such as binary or multiple-choice questions. In practice, however, forecasting spans a far broader scope. Across domains such as economics, public health, and social demographics, decisions hinge on numerical estimates over continuous quantities, a capability that current benchmarks do not capture. Evaluating such estimates requires a format that makes uncertainty explicit and testable. We propose prediction intervals as a natural and rigorous interface for this purpose. They demand scale awareness, internal consistency across confidence levels, and calibration over a continuum of outcomes, making them a more suitable evaluation format than point estimates for numerical forecasting. To assess this capability, we introduce a new benchmark QuantSightBench, and evaluate frontier models under multiple settings, assessing both empirical coverage and interval sharpness. Our results show that none of the 11 evaluated frontier and open-weight models achieves the 90\% coverage target, with the top performers Gemini 3.1 Pro (79.1\%), Grok 4 (76.4\%), and GPT-5.4 (75.3\%) all falling at least 10 percentage points short. Calibration degrades sharply at extreme magnitudes, revealing systematic overconfidence across all evaluated models.

We propose a fully data-driven approach to designing mutual information (MI) estimators. Since any MI estimator is a function of the observed sample from two random variables, we parameterize this function with a neural network (MIST) and train it end-to-end to predict MI values. Training is performed on a large meta-dataset of 625,000 synthetic joint distributions with known ground-truth MI. To handle variable sample sizes and dimensions, we employ a two-dimensional attention scheme ensuring permutation invariance across input samples. To quantify uncertainty, we optimize a quantile regression loss, enabling the estimator to approximate the sampling distribution of MI rather than return a single point estimate. This research program departs from prior work by taking a fully empirical route, trading universal theoretical guarantees for flexibility and efficiency. Empirically, the learned estimators largely outperform classical baselines across sample sizes and dimensions, including on joint distributions unseen during training. The resulting quantile-based intervals are well-calibrated and more reliable than bootstrap-based confidence intervals, while inference is orders of magnitude faster than existing neural baselines. Beyond immediate empirical gains, this framework yields trainable, fully differentiable estimators that can be embedded into larger learning pipelines. Moreover, exploiting MI's invariance to invertible transformations, meta-datasets can be adapted to arbitrary data modalities via normalizing flows, enabling flexible training for diverse target meta-distributions.

Reliable uncertainty quantification is essential for deploying deep learning models in high-stakes settings, where out-of-distribution and adversarial inputs can induce confident but unreliable predictions. Evidential Deep Learning provides efficient uncertainty estimates in a single forward pass, but can still assign high evidential strength to inputs that are poorly supported by the learned representation, such as adversarial inputs. We introduce CLEAR, a lightweight, task-agnostic post-hoc method that improves evidential robustness without retraining or altering the base prediction. Using held-out calibration data, CLEAR characterises the group-conditioned geometry of the model's latent space. At inference, it efficiently generates perturbation views directly in the latent space and measures their conflict relative to the calibrated geometry of the predicted group. High latent conflict indicates unsupported evidence, which CLEAR uses to selectively reduce evidential strength while retaining evidence for latent-consistent inputs. On ImageNetrightarrowCUB, CLEAR improves OOD and adversarial AUROC by +8.29 and +5.01 while running 17.4times faster than competing post-hoc methods while preserving predictive performance across classification, regression, and object detection benchmarks.

We investigate the problem of determining the predictive confidence (or, conversely, uncertainty) of a neural classifier through the lens of low-resource languages. By training models on sub-sampled datasets in three different languages, we assess the quality of estimates from a wide array of approaches and their dependence on the amount of available data. We find that while approaches based on pre-trained models and ensembles achieve the best results overall, the quality of uncertainty estimates can surprisingly suffer with more data. We also perform a qualitative analysis of uncertainties on sequences, discovering that a model's total uncertainty seems to be influenced to a large degree by its data uncertainty, not model uncertainty. All model implementations are open-sourced in a software package.

Quantifying uncertainty in large language models (LLMs) is important for safety-critical applications because it helps spot incorrect answers, known as hallucinations. One major trend of uncertainty quantification methods is based on estimating the entropy of the distribution of the LLM's potential output sequences. This estimation is based on a set of output sequences and associated probabilities obtained by querying the LLM several times. In this paper, we advocate and experimentally show that the probability of unobserved sequences plays a crucial role, and we recommend future research to integrate it to enhance such LLM uncertainty quantification methods.

Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model parameters is available. Here we study the common opposite situation, where direct screening or random sampling of model parameters leads to exhaustive training times and evaluations at unphysical parameter values. Our solution is to decouple uncertainty quantification from network architecture. Instead of sampling network weights, we introduce the model-parameter distribution as an input to network training via Markov chain Monte Carlo (MCMC). In this way, the surrogate achieves the same uncertainty quantification as the underlying physical model, but with substantially reduced computation time. The approach is fully agnostic with respect to the neural network choice. In our examples, we present a quantile emulator for prediction and a novel autoencoder-based ODE network emulator that can flexibly estimate different trajectory paths corresponding to different ODE model parameters. Moreover, we present a mathematical analysis that provides a transparent way to relate potential performance loss to measurable distribution mismatch.

The recent performance leap of Large Language Models (LLMs) opens up new opportunities across numerous industrial applications and domains. However, erroneous generations, such as false predictions, misinformation, and hallucination made by LLMs, have also raised severe concerns for the trustworthiness of LLMs', especially in safety-, security- and reliability-sensitive scenarios, potentially hindering real-world adoptions. While uncertainty estimation has shown its potential for interpreting the prediction risks made by general machine learning (ML) models, little is known about whether and to what extent it can help explore an LLM's capabilities and counteract its undesired behavior. To bridge the gap, in this paper, we initiate an exploratory study on the risk assessment of LLMs from the lens of uncertainty. In particular, we experiment with twelve uncertainty estimation methods and four LLMs on four prominent natural language processing (NLP) tasks to investigate to what extent uncertainty estimation techniques could help characterize the prediction risks of LLMs. Our findings validate the effectiveness of uncertainty estimation for revealing LLMs' uncertain/non-factual predictions. In addition to general NLP tasks, we extensively conduct experiments with four LLMs for code generation on two datasets. We find that uncertainty estimation can potentially uncover buggy programs generated by LLMs. Insights from our study shed light on future design and development for reliable LLMs, facilitating further research toward enhancing the trustworthiness of LLMs.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

Uncertainty estimation is an essential and heavily-studied component for the reliable application of semantic segmentation methods. While various studies exist claiming methodological advances on the one hand, and successful application on the other hand, the field is currently hampered by a gap between theory and practice leaving fundamental questions unanswered: Can data-related and model-related uncertainty really be separated in practice? Which components of an uncertainty method are essential for real-world performance? Which uncertainty method works well for which application? In this work, we link this research gap to a lack of systematic and comprehensive evaluation of uncertainty methods. Specifically, we identify three key pitfalls in current literature and present an evaluation framework that bridges the research gap by providing 1) a controlled environment for studying data ambiguities as well as distribution shifts, 2) systematic ablations of relevant method components, and 3) test-beds for the five predominant uncertainty applications: OoD-detection, active learning, failure detection, calibration, and ambiguity modeling. Empirical results on simulated as well as real-world data demonstrate how the proposed framework is able to answer the predominant questions in the field revealing for instance that 1) separation of uncertainty types works on simulated data but does not necessarily translate to real-world data, 2) aggregation of scores is a crucial but currently neglected component of uncertainty methods, 3) While ensembles are performing most robustly across the different downstream tasks and settings, test-time augmentation often constitutes a light-weight alternative. Code is at: https://github.com/IML-DKFZ/values

Uncertainty learning and quantification of models are crucial tasks to enhance the trustworthiness of the models. Importantly, the recent surge of generative language models (GLMs) emphasizes the need for reliable uncertainty quantification due to the concerns on generating hallucinated facts. In this paper, we propose to learn neural prediction set models that comes with the probably approximately correct (PAC) guarantee for quantifying the uncertainty of GLMs. Unlike existing prediction set models, which are parameterized by a scalar value, we propose to parameterize prediction sets via neural networks, which achieves more precise uncertainty quantification but still satisfies the PAC guarantee. We demonstrate the efficacy of our method on four types of language datasets and six types of models by showing that our method improves the quantified uncertainty by 63% on average, compared to a standard baseline method.

Large language models (LLMs) are increasingly utilized for machine translation, yet their predictions often exhibit uncertainties that hinder interpretability and user trust. Effectively visualizing these uncertainties can enhance the usability of LLM outputs, particularly in contexts where translation accuracy is critical. This paper addresses two primary objectives: (1) providing users with token-level insights into model confidence and (2) developing a web-based visualization tool to quantify and represent translation uncertainties. To achieve these goals, we utilized the T5 model with the WMT19 dataset for translation tasks and evaluated translation quality using established metrics such as BLEU, METEOR, and ROUGE. We introduced three novel uncertainty quantification (UQ) metrics: (1) the geometric mean of token probabilities, (2) the arithmetic mean of token probabilities, and (3) the arithmetic mean of the kurtosis of token distributions. These metrics provide a simple yet effective framework for evaluating translation performance. Our analysis revealed a linear relationship between the traditional evaluation metrics and our UQ metrics, demonstrating the validity of our approach. Additionally, we developed an interactive web-based visualization that uses a color gradient to represent token confidence. This tool offers users a clear and intuitive understanding of translation quality while providing valuable insights into model performance. Overall, we show that our UQ metrics and visualization are both robust and interpretable, offering practical tools for evaluating and accessing machine translation systems.

In high-stakes decision-making applications of large language models (LLMs), practitioners require not only accurate LLMs but also uncertainty estimates for their predictions. Existing approaches to uncertainty estimation for LLMs require access to log-probabilities output by the model or require fine-tuning access. However, many industrial LLM products use closed-source API models, and many such API models like GPT do not return log-probabilities and may not allow fine-tuning. We introduce Pinocchio, an external calibrator that estimates the correctness of responses from black-box API models. Trained jointly on responses from seven LLMs, it achieves 0.862 AUROC predicting the correctness of held-out responses from those same models, and shows zero-shot transfer to thirteen unseen models across eight organizations. Our model needs only a single forward pass to generate an uncertainty estimate and requires no access to the target model's logits, weights, or internal states. A lightweight text only 0.8B checkpoint matches our largest model's AUROC. We release code for adding uncertainty estimation to existing repos in only two additional lines of code.

Automated evaluation of free-form outputs from large language models (LLMs) is challenging because many distinct answers can be equally valid. A common practice is to use LLMs themselves as judges, but the theoretical properties of this approach are not yet well understood. We show that a geometric framework that represents both judges and candidates as points on a probability simplex can provide helpful insight on what is or is not identifiable using LLM judges. Our theoretical analysis uncovers a "phase transition" in ranking identifiability: for binary scoring systems, true rankings are identifiable even with weak judges under mild assumptions, while rankings become non-identifiable for three or more scoring levels even with infinite data, absent additional prior knowledge. This non-identifiability highlights how uncertainty in rankings stems from not only aleatoric uncertainty (i.e., inherent stochasticity in the data) but also epistemic uncertainty regarding which assumptions hold, an aspect that has received limited attention until now. To integrate both types of uncertainty, we use Bayesian inference to encode assumptions as priors and conduct sensitivity analysis of ranking estimates and credible intervals. Empirical evaluations across multiple benchmarks demonstrate that Bayesian inference yields more accurate rankings and substantially improves coverage rates. These results underscore the importance of taking a more holistic approach to uncertainty quantification when using LLMs as judges.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

Evaluating model uncertainty on real-world data is challenging because each instance provides only a single observed label, leaving true conditional class probabilities unknown. To address this, we introduce ProbabilityBench, a benchmark that provides exact, instance-level class probabilities across three simulated text-based domains: peer review, covert information transfer, and credit risk. By explicitly defining the full data-generating process for each environment, we analytically compute both exact class probabilities and Bayes error. Furthermore, we provide a theoretical guarantee that rendering these cases into natural-language memos strictly preserves their underlying generative probabilities. This exactness enables direct measurement of reported probability quality via KL divergence. Across 16 evaluated models, most models on the observed cost-quality Pareto frontiers are decision models, including Jev and Perplexity Decider. Finally, ProbabilityBench serves as a meta-evaluation framework, leveraging known ground-truth values to benchmark the accuracy of standard calibration metrics and Bayes-error estimators themselves.

Claim-level Uncertainty Quantification (UQ) is a promising approach to mitigate the lack of reliability in Large Language Models (LLMs). We introduce MUCH, the first claim-level UQ benchmark designed for fair and reproducible evaluation of future methods under realistic conditions. It includes 4,873 samples across four European languages (English, French, Spanish, and German) and four instruction-tuned open-weight LLMs. Unlike prior claim-level benchmarks, we release 24 generation logits per token, facilitating the development of future white-box methods without re-generating data. Moreover, in contrast to previous benchmarks that rely on manual or LLM-based segmentation, we propose a new deterministic algorithm capable of segmenting claims using as little as 0.2% of the LLM generation time. This makes our segmentation approach suitable for real-time monitoring of LLM outputs, ensuring that MUCH evaluates UQ methods under realistic deployment constraints. Finally, our evaluations show that current methods still have substantial room for improvement in both performance and efficiency.

Conformal prediction is emerging as a popular paradigm for providing rigorous uncertainty quantification in machine learning since it can be easily applied as a post-processing step to already trained models. In this paper, we extend conformal prediction to the federated learning setting. The main challenge we face is data heterogeneity across the clients - this violates the fundamental tenet of exchangeability required for conformal prediction. We propose a weaker notion of partial exchangeability, better suited to the FL setting, and use it to develop the Federated Conformal Prediction (FCP) framework. We show FCP enjoys rigorous theoretical guarantees and excellent empirical performance on several computer vision and medical imaging datasets. Our results demonstrate a practical approach to incorporating meaningful uncertainty quantification in distributed and heterogeneous environments. We provide code used in our experiments https://github.com/clu5/federated-conformal.

Some classical uncertainty quantification problems require the estimation of multiple expectations. Estimating all of them accurately is crucial and can have a major impact on the analysis to perform, and standard existing Monte Carlo methods can be costly to do so. We propose here a new procedure based on importance sampling and control variates for estimating more efficiently multiple expectations with the same sample. We first show that there exists a family of optimal estimators combining both importance sampling and control variates, which however cannot be used in practice because they require the knowledge of the values of the expectations to estimate. Motivated by the form of these optimal estimators and some interesting properties, we therefore propose an adaptive algorithm. The general idea is to adaptively update the parameters of the estimators for approaching the optimal ones. We suggest then a quantitative stopping criterion that exploits the trade-off between approaching these optimal parameters and having a sufficient budget left. This left budget is then used to draw a new independent sample from the final sampling distribution, allowing to get unbiased estimators of the expectations. We show how to apply our procedure to sensitivity analysis, by estimating Sobol' indices and quantifying the impact of the input distributions. Finally, realistic test cases show the practical interest of the proposed algorithm, and its significant improvement over estimating the expectations separately.

Uncertainty quantification (UQ) is a perspective approach to detecting Large Language Model (LLM) hallucinations and low quality output. In this work, we address one of the challenges of UQ in generation tasks that arises from the conditional dependency between the generation steps of an LLM. We propose to learn this dependency from data. We train a regression model, which target variable is the gap between the conditional and the unconditional generation confidence. During LLM inference, we use this learned conditional dependency model to modulate the uncertainty of the current generation step based on the uncertainty of the previous step. Our experimental evaluation on nine datasets and three LLMs shows that the proposed method is highly effective for uncertainty quantification, achieving substantial improvements over rivaling approaches.

Although Neural Radiance Fields (NeRFs) have markedly improved novel view synthesis, accurate uncertainty quantification in their image predictions remains an open problem. The prevailing methods for estimating uncertainty, including the state-of-the-art Density-aware NeRF Ensembles (DANE) [29], quantify uncertainty without calibration. This frequently leads to over- or under-confidence in image predictions, which can undermine their real-world applications. In this paper, we propose a method which, for the first time, achieves calibrated uncertainties for NeRFs. To accomplish this, we overcome a significant challenge in adapting existing calibration techniques to NeRFs: a need to hold out ground truth images from the target scene, reducing the number of images left to train the NeRF. This issue is particularly problematic in sparse-view settings, where we can operate with as few as three images. To address this, we introduce the concept of a meta-calibrator that performs uncertainty calibration for NeRFs with a single forward pass without the need for holding out any images from the target scene. Our meta-calibrator is a neural network that takes as input the NeRF images and uncalibrated uncertainty maps and outputs a scene-specific calibration curve that corrects the NeRF's uncalibrated uncertainties. We show that the meta-calibrator can generalize on unseen scenes and achieves well-calibrated and state-of-the-art uncertainty for NeRFs, significantly beating DANE and other approaches. This opens opportunities to improve applications that rely on accurate NeRF uncertainty estimates such as next-best view planning and potentially more trustworthy image reconstruction for medical diagnosis. The code is available at https://niki-amini-naieni.github.io/instantcalibration.github.io/.

Ever-growing scale of large language models (LLMs) is pushing for improved efficiency, favoring fully quantized training (FQT) over BF16. While FQT accelerates training, it faces consistency challenges and requires searching over an exponential number of cases, each needing over 200B tokens to ensure stability. Pseudo-quantization training (PQT) addresses the issues of FQT, although it is not well-studied. We explore the practical implications of PQT in detail and propose a noise distribution R that is floating-point (FP)-friendly, with ideal properties including stochastic precision annealing. As a result, the proposed method serves as an effective theoretical foundation for low-precision FP parameters through PQT, utilizing efficient fake quantization via an addition and subsequent FP casting. We demonstrate that Gaussian weight sampling is (1) scalable: supports low-precision FP parameters down to FP6 and high-precision noise up to 9-bit with BF16 operator. The proposed method is (2) efficient: incurring computational overhead as low as 1.40\% on the A100 GPU in terms of Llama2 training tokens per second, and requiring 2 bytes per parameter in GPU memory. We demonstrate that PQT with Gaussian weight sampling is (3) stable: closely following or even surpassing performance of the BF16 baseline while pre-training GPT2 and Llama2 models with up to 1B parameters and 300B tokens.

When using large language models (LLMs) in high-stakes applications, we need to know when we can trust their predictions. Some works argue that prompting high-performance LLMs is sufficient to produce calibrated uncertainties, while others introduce sampling methods that can be prohibitively expensive. In this work, we first argue that prompting on its own is insufficient to achieve good calibration and then show that fine-tuning on a small dataset of correct and incorrect answers can create an uncertainty estimate with good generalization and small computational overhead. We show that a thousand graded examples are sufficient to outperform baseline methods and that training through the features of a model is necessary for good performance and tractable for large open-source models when using LoRA. We also investigate the mechanisms that enable reliable LLM uncertainty estimation, finding that many models can be used as general-purpose uncertainty estimators, applicable not just to their own uncertainties but also the uncertainty of other models. Lastly, we show that uncertainty estimates inform human use of LLMs in human-AI collaborative settings through a user study.

Conformal prediction(CP) has become a cornerstone of distribution-free uncertainty quantification, conventionally evaluated by its coverage and interval length. This work critically examines the sufficiency of these standard metrics. We demonstrate that the interval length might be deceptively improved through a counter-intuitive approach termed Prejudicial Trick(PT), while the coverage remains valid. Specifically, for any given test sample, PT probabilistically returns an interval, which is either null or constructed using an adjusted confidence level, thereby preserving marginal coverage. While PT potentially yields a deceptively lower interval length, it introduces practical vulnerabilities: the same input can yield completely different prediction intervals across repeated runs of the algorithm. We formally derive the conditions under which PT achieves these misleading improvements and provide extensive empirical evidence across various regression and classification tasks. Furthermore, we introduce a new metric interval stability which helps detect whether a new CP method implicitly improves the length based on such PT-like techniques. Code is available at https://github.com/benben-cd/PT-Conformal-Prediction.

The ability to acknowledge the inevitable uncertainty in their knowledge and reasoning is a prerequisite for AI systems to be truly truthful and reliable. In this paper, we present a taxonomy of uncertainty specific to vision-language AI systems, distinguishing between epistemic uncertainty (arising from a lack of information) and aleatoric uncertainty (due to inherent unpredictability), and further explore finer categories within. Based on this taxonomy, we synthesize a benchmark dataset, CertainlyUncertain, featuring 178K visual question answering (VQA) samples as contrastive pairs. This is achieved by 1) inpainting images to make previously answerable questions into unanswerable ones; and 2) using image captions to prompt large language models for both answerable and unanswerable questions. Additionally, we introduce a new metric confidence-weighted accuracy, that is well correlated with both accuracy and calibration error, to address the shortcomings of existing metrics.

Hallucinations are a persistent problem with Large Language Models (LLMs). As these models become increasingly used in high-stakes domains, such as healthcare and finance, the need for effective hallucination detection is crucial. To this end, we propose a versatile framework for zero-resource hallucination detection that practitioners can apply to real-world use cases. To achieve this, we adapt a variety of existing uncertainty quantification (UQ) techniques, including black-box UQ, white-box UQ, and LLM-as-a-Judge, transforming them as necessary into standardized response-level confidence scores ranging from 0 to 1. To enhance flexibility, we introduce a tunable ensemble approach that incorporates any combination of the individual confidence scores. This approach enables practitioners to optimize the ensemble for a specific use case for improved performance. To streamline implementation, the full suite of scorers is offered in this paper's companion Python toolkit, UQLM. To evaluate the performance of the various scorers, we conduct an extensive set of experiments using several LLM question-answering benchmarks. We find that our tunable ensemble typically surpasses its individual components and outperforms existing hallucination detection methods. Our results demonstrate the benefits of customized hallucination detection strategies for improving the accuracy and reliability of LLMs.

We explore uncertainty quantification in large language models (LLMs), with the goal to identify when uncertainty in responses given a query is large. We simultaneously consider both epistemic and aleatoric uncertainties, where the former comes from the lack of knowledge about the ground truth (such as about facts or the language), and the latter comes from irreducible randomness (such as multiple possible answers). In particular, we derive an information-theoretic metric that allows to reliably detect when only epistemic uncertainty is large, in which case the output of the model is unreliable. This condition can be computed based solely on the output of the model obtained simply by some special iterative prompting based on the previous responses. Such quantification, for instance, allows to detect hallucinations (cases when epistemic uncertainty is high) in both single- and multi-answer responses. This is in contrast to many standard uncertainty quantification strategies (such as thresholding the log-likelihood of a response) where hallucinations in the multi-answer case cannot be detected. We conduct a series of experiments which demonstrate the advantage of our formulation. Further, our investigations shed some light on how the probabilities assigned to a given output by an LLM can be amplified by iterative prompting, which might be of independent interest.

Composed Image Retrieval (CIR) enables image search by combining a reference image with modification text. Intrinsic noise in CIR triplets incurs intrinsic uncertainty and threatens the model's robustness. Probabilistic learning approaches have shown promise in addressing such issues; however, they fall short for CIR due to their instance-level holistic modeling and homogeneous treatment of queries and targets. This paper introduces a Heterogeneous Uncertainty-Guided (HUG) paradigm to overcome these limitations. HUG utilizes a fine-grained probabilistic learning framework, where queries and targets are represented by Gaussian embeddings that capture detailed concepts and uncertainties. We customize heterogeneous uncertainty estimations for multi-modal queries and uni-modal targets. Given a query, we capture uncertainties not only regarding uni-modal content quality but also multi-modal coordination, followed by a provable dynamic weighting mechanism to derive comprehensive query uncertainty. We further design uncertainty-guided objectives, including query-target holistic contrast and fine-grained contrasts with comprehensive negative sampling strategies, which effectively enhance discriminative learning. Experiments on benchmarks demonstrate HUG's effectiveness beyond state-of-the-art baselines, with faithful analysis justifying the technical contributions.

Quantization-Aware Training (QAT) integrates quantization into the training loop, enabling LLMs to learn robust low-bit representations, and is widely recognized as one of the most promising research directions. All current QAT research focuses on minimizing quantization error on full-precision models, where the full-precision accuracy acts as an upper bound (accuracy ceiling). No existing method has even attempted to surpass this ceiling. To break this ceiling, we propose a new paradigm: raising the ceiling (full-precision model), and then still quantizing it efficiently into 2 bits. We propose Fairypm i, the first 2-bit quantization framework for complex-valued LLMs. Specifically, our method leverages the representational advantages of the complex domain to boost full-precision accuracy. We map weights to the fourth roots of unity {pm1, pm i}, forming a perfectly symmetric and information-theoretically optimal 2-bit representation. Importantly, each quantized weight has either a zero real or imaginary part, enabling multiplication-free inference using only additions and element swaps. Experimental results show that Fairypm i outperforms the ceiling of existing 2-bit quantization approaches in terms of both PPL and downstream tasks, while maintaining strict storage and compute efficiency. This work opens a new direction for building highly accurate and practical LLMs under extremely low-bit constraints.

We propose a novel method to capture data points near decision boundary in neural network that are often referred to a specific type of uncertainty. In our approach, we sought to perform uncertainty estimation based on the idea of adversarial attack method. In this paper, uncertainty estimates are derived from the input perturbations, unlike previous studies that provide perturbations on the model's parameters as in Bayesian approach. We are able to produce uncertainty with couple of perturbations on the inputs. Interestingly, we apply the proposed method to datasets derived from blockchain. We compare the performance of model uncertainty with the most recent uncertainty methods. We show that the proposed method has revealed a significant outperformance over other methods and provided less risk to capture model uncertainty in machine learning.

Accurate estimation of uncertainty in deep learning is critical for deploying models in high-stakes domains such as medical diagnosis and autonomous decision-making, where overconfident predictions can lead to harmful outcomes. In practice, understanding the reason behind a model's uncertainty and the type of uncertainty it represents can support risk-aware decisions, enhance user trust, and guide additional data collection. However, many existing methods only address a single type of uncertainty or require modifications and retraining of the base model, making them difficult to adopt in real-world systems. We introduce CUPID (Comprehensive Uncertainty Plug-in estImation moDel), a general-purpose module that jointly estimates aleatoric and epistemic uncertainty without modifying or retraining the base model. CUPID can be flexibly inserted into any layer of a pretrained network. It models aleatoric uncertainty through a learned Bayesian identity mapping and captures epistemic uncertainty by analyzing the model's internal responses to structured perturbations. We evaluate CUPID across a range of tasks, including classification, regression, and out-of-distribution detection. The results show that it consistently delivers competitive performance while offering layer-wise insights into the origins of uncertainty. By making uncertainty estimation modular, interpretable, and model-agnostic, CUPID supports more transparent and trustworthy AI. Related code and data are available at https://github.com/a-Fomalhaut-a/CUPID.

In this paper, we focus on the task of conditional image generation, where an image is synthesized according to user instructions. The critical challenge underpinning this task is ensuring both the fidelity of the generated images and their semantic alignment with the provided conditions. To tackle this issue, previous studies have employed supervised perceptual losses derived from pre-trained models, i.e., reward models, to enforce alignment between the condition and the generated result. However, we observe one inherent shortcoming: considering the diversity of synthesized images, the reward model usually provides inaccurate feedback when encountering newly generated data, which can undermine the training process. To address this limitation, we propose an uncertainty-aware reward modeling, called Ctrl-U, including uncertainty estimation and uncertainty-aware regularization, designed to reduce the adverse effects of imprecise feedback from the reward model. Given the inherent cognitive uncertainty within reward models, even images generated under identical conditions often result in a relatively large discrepancy in reward loss. Inspired by the observation, we explicitly leverage such prediction variance as an uncertainty indicator. Based on the uncertainty estimation, we regularize the model training by adaptively rectifying the reward. In particular, rewards with lower uncertainty receive higher loss weights, while those with higher uncertainty are given reduced weights to allow for larger variability. The proposed uncertainty regularization facilitates reward fine-tuning through consistency construction. Extensive experiments validate the effectiveness of our methodology in improving the controllability and generation quality, as well as its scalability across diverse conditional scenarios. Code will soon be available at https://grenoble-zhang.github.io/Ctrl-U-Page/.

Quantifying uncertainty in black-box LLMs is vital for reliable responses and scalable oversight. Existing methods, which gauge a model's uncertainty through evaluating self-consistency in responses to the target query, can be misleading: an LLM may confidently provide an incorrect answer to a target query, yet give a confident and accurate answer to that same target query when answering a knowledge-preserving perturbation of the query. We systematically analyze the model behaviors and demonstrate that this discrepancy stems from suboptimal retrieval of parametric knowledge, often due to contextual biases that prevent consistent access to stored knowledge. We then introduce DiverseAgentEntropy, a novel, theoretically-grounded method employing multi-agent interaction across diverse query variations for uncertainty estimation of black-box LLMs. This approach more accurately assesses an LLM's true uncertainty and improves hallucination detection, outperforming existing self-consistency based techniques.

With the widespread application of Large Language Models (LLMs) to various domains, concerns regarding the trustworthiness of LLMs in safety-critical scenarios have been raised, due to their unpredictable tendency to hallucinate and generate misinformation. Existing LLMs do not have an inherent functionality to provide the users with an uncertainty/confidence metric for each response it generates, making it difficult to evaluate trustworthiness. Although several studies aim to develop uncertainty quantification methods for LLMs, they have fundamental limitations, such as being restricted to classification tasks, requiring additional training and data, considering only lexical instead of semantic information, and being prompt-wise but not response-wise. A new framework is proposed in this paper to address these issues. Semantic density extracts uncertainty/confidence information for each response from a probability distribution perspective in semantic space. It has no restriction on task types and is "off-the-shelf" for new models and tasks. Experiments on seven state-of-the-art LLMs, including the latest Llama 3 and Mixtral-8x22B models, on four free-form question-answering benchmarks demonstrate the superior performance and robustness of semantic density compared to prior approaches.

As the size of large language models (LLMs) continues to grow, model compression without sacrificing accuracy has become a crucial challenge for deployment. While some quantization methods, such as GPTQ, have made progress in achieving acceptable 4-bit weight-only quantization, attempts at lower bit quantization often result in severe performance degradation. In this paper, we introduce a technique called norm tweaking, which can be used as a plugin in current PTQ methods to achieve high precision while being cost-efficient. Our approach is inspired by the observation that rectifying the quantized activation distribution to match its float counterpart can readily restore accuracy for LLMs. To achieve this, we carefully design a tweaking strategy that includes calibration data generation and channel-wise distance constraint to update the weights of normalization layers for better generalization. We conduct extensive experiments on various datasets using several open-sourced LLMs. Our method demonstrates significant improvements in both weight-only quantization and joint quantization of weights and activations, surpassing existing PTQ methods. On GLM-130B and OPT-66B, our method even achieves the same level of accuracy at 2-bit quantization as their float ones. Our simple and effective approach makes it more practical for real-world applications.

Post-training quantization (PTQ) offers an efficient approach to compressing large language models (LLMs), significantly reducing memory access and computational costs. Existing compensation-based weight calibration methods often rely on a second-order Taylor expansion to model quantization error, under the assumption that the first-order term is negligible in well-trained full-precision models. However, we reveal that the progressive compensation process introduces accumulated first-order deviations between latent weights and their full-precision counterparts, making this assumption fundamentally flawed. To address this, we propose FOEM, a novel PTQ method that explicitly incorporates first-order gradient terms to improve quantization error compensation. FOEM approximates gradients by performing a first-order Taylor expansion around the pre-quantization weights. This yields an approximation based on the difference between latent and full-precision weights as well as the Hessian matrix. When substituted into the theoretical solution, the formulation eliminates the need to explicitly compute the Hessian, thereby avoiding the high computational cost and limited generalization of backpropagation-based gradient methods. This design introduces only minimal additional computational overhead. Extensive experiments across a wide range of models and benchmarks demonstrate that FOEM consistently outperforms the classical GPTQ method. In 3-bit weight-only quantization, FOEM reduces the perplexity of Llama3-8B by 17.3% and increases the 5-shot MMLU accuracy from 53.8% achieved by GPTAQ to 56.1%. Moreover, FOEM can be seamlessly combined with advanced techniques such as SpinQuant, delivering additional gains under the challenging W4A4KV4 setting and further narrowing the performance gap with full-precision baselines, surpassing existing state-of-the-art methods.

Monitoring machine learning models once they are deployed is challenging. It is even more challenging to decide when to retrain models in real-case scenarios when labeled data is beyond reach, and monitoring performance metrics becomes unfeasible. In this work, we use non-parametric bootstrapped uncertainty estimates and SHAP values to provide explainable uncertainty estimation as a technique that aims to monitor the deterioration of machine learning models in deployment environments, as well as determine the source of model deterioration when target labels are not available. Classical methods are purely aimed at detecting distribution shift, which can lead to false positives in the sense that the model has not deteriorated despite a shift in the data distribution. To estimate model uncertainty we construct prediction intervals using a novel bootstrap method, which improves upon the work of Kumar & Srivastava (2012). We show that both our model deterioration detection system as well as our uncertainty estimation method achieve better performance than the current state-of-the-art. Finally, we use explainable AI techniques to gain an understanding of the drivers of model deterioration. We release an open source Python package, doubt, which implements our proposed methods, as well as the code used to reproduce our experiments.

Hallucination in large language models (LLMs) can be detected by assessing the uncertainty of model outputs, typically measured using entropy. Semantic entropy (SE) enhances traditional entropy estimation by quantifying uncertainty at the semantic cluster level. However, as modern LLMs generate longer one-sentence responses, SE becomes less effective because it overlooks two crucial factors: intra-cluster similarity (the spread within a cluster) and inter-cluster similarity (the distance between clusters). To address these limitations, we propose a simple black-box uncertainty quantification method inspired by nearest neighbor estimates of entropy. Our approach can also be easily extended to white-box settings by incorporating token probabilities. Additionally, we provide theoretical results showing that our method generalizes semantic entropy. Extensive empirical results demonstrate its effectiveness compared to semantic entropy across two recent LLMs (Phi3 and Llama3) and three common text generation tasks: question answering, text summarization, and machine translation. Our code is available at https://github.com/BigML-CS-UCLA/SNNE.

Methods based on weight compensation, which iteratively apply quantization and weight compensation to minimize the output error, have recently demonstrated remarkable success in quantizing Large Language Models (LLMs). The representative work, GPTQ, introduces several key techniques that make such iterative methods practical for LLMs with billions of parameters. GPTAQ extends this approach by introducing an asymmetric calibration process that aligns the output of each quantized layer with its full-precision counterpart, incorporating a residual error into the weight compensation framework. In this work, we revisit the formulation of the residual error. We identify a sub-optimal calibration objective in existing methods: during the intra-layer calibration process, they align the quantized output with the output from compensated weights, rather than the true output from the original full-precision model. Therefore, we redefine the objective to precisely align the quantized model's output with the original output of the full-precision model at each step. We then reveal that the residual error originates not only from the output difference of the preceding layer but also from the discrepancy between the compensated and original weights within each layer, which we name the 'compensation-aware error'. By inheriting the neuron decomposition technique from GPTAQ, we can efficiently incorporate this compensation-aware error into the weight update process. Extensive experiments on various LLMs and quantization settings demonstrate that our proposed enhancements integrate seamlessly with both GPTQ and GPTAQ, significantly improving their quantization performance. Our code is publicly available at https://github.com/list0830/ResComp.

Post-training quantization (PTQ) of large language models (LLMs) to extremely low bit-widths remains challenging due to the fundamental trade-off between computational efficiency and model expressiveness. While existing ultra-low-bit PTQ methods rely on binary approximations or complex compensation mechanisms, they suffer from either limited representational capacity or computational overhead that undermines their efficiency gains. We introduce PTQ to Trit-Planes (PTQTP), the first ternary-weight PTQ framework that decomposes weight matrices into structured ternary {-1, 0, 1} trit-planes using 2x1.58-bit representation. PTQTP achieves multiplication-free inference, identical to 1-bit quantization, while maintaining superior expressiveness through its novel structured decomposition. Our approach provides: (1) a theoretically grounded progressive approximation algorithm ensuring global weight consistency; (2) model-agnostic deployment across diverse modern LLMs without architectural modifications; and (3) uniform ternary operations that eliminate the need for mixed-precision or compensation schemes. Comprehensive experiments across LLaMA3.x and Qwen3 model families (0.6B-70B parameters) demonstrate that PTQTP significantly outperforms existing low-bit PTQ methods, achieving 82.4% mathematical reasoning retention versus 0% for competing approaches. PTQTP approaches and sometimes surpasses 1.58-bit quantization-aware training performance while requiring only single-hour quantization compared to 10-14 GPU days for training-based methods. These results establish PTQTP as a practical solution for efficient LLM deployment in resource-constrained environments.

Graphical User Interface (GUI) grounding aims to translate natural language instructions into executable screen coordinates, enabling automated GUI interaction. Nevertheless, incorrect grounding can result in costly, hard-to-reverse actions (e.g., erroneous payment approvals), raising concerns about model reliability. In this paper, we introduce SafeGround, an uncertainty-aware framework for GUI grounding models that enables risk-aware predictions through calibrations before testing. SafeGround leverages a distribution-aware uncertainty quantification method to capture the spatial dispersion of stochastic samples from outputs of any given model. Then, through the calibration process, SafeGround derives a test-time decision threshold with statistically guaranteed false discovery rate (FDR) control. We apply SafeGround on multiple GUI grounding models for the challenging ScreenSpot-Pro benchmark. Experimental results show that our uncertainty measure consistently outperforms existing baselines in distinguishing correct from incorrect predictions, while the calibrated threshold reliably enables rigorous risk control and potentials of substantial system-level accuracy improvements. Across multiple GUI grounding models, SafeGround improves system-level accuracy by up to 5.38% percentage points over Gemini-only inference.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

We study uncertainty quantification for partial differential equations subject to domain uncertainty. We parameterize the random domain using the model recently considered by Chernov and Le (2024) as well as Harbrecht, Schmidlin, and Schwab (2024) in which the input random field is assumed to belong to a Gevrey smoothness class. This approach has the advantage of being substantially more general than models which assume a particular parametric representation of the input random field such as a Karhunen-Loeve series expansion. We consider both the Poisson equation as well as the heat equation and design randomly shifted lattice quasi-Monte Carlo (QMC) cubature rules for the computation of the expected solution under domain uncertainty. We show that these QMC rules exhibit dimension-independent, essentially linear cubature convergence rates in this framework. In addition, we complete the error analysis by taking into account the approximation errors incurred by dimension truncation of the random input field and finite element discretization. Numerical experiments are presented to confirm the theoretical rates.

Solving complex tasks usually requires LLMs to generate long multi-step reasoning chains. Previous work has shown that verifying the correctness of individual reasoning steps can further improve the performance and efficiency of LLMs on such tasks and enhance solution interpretability. However, existing verification approaches, such as Process Reward Models (PRMs), are either computationally expensive, limited to specific domains, or require large-scale human or model-generated annotations. Thus, we propose a lightweight alternative for step-level reasoning verification based on data-driven uncertainty scores. We train transformer-based uncertainty quantification heads (UHeads) that use the internal states of a frozen LLM to estimate the uncertainty of its reasoning steps during generation. The approach is fully automatic: target labels are generated either by another larger LLM (e.g., DeepSeek R1) or in a self-supervised manner by the original model itself. UHeads are both effective and lightweight, containing less than 10M parameters. Across multiple domains, including mathematics, planning, and general knowledge question answering, they match or even surpass the performance of PRMs that are up to 810x larger. Our findings suggest that the internal states of LLMs encode their uncertainty and can serve as reliable signals for reasoning verification, offering a promising direction toward scalable and generalizable introspective LLMs.

In this paper, we present a simple optimization-based preprocessing technique called Weight Magnitude Reduction (MagR) to improve the performance of post-training quantization. For each linear layer, we adjust the pre-trained floating-point weights by solving an ell_infty-regularized optimization problem. This process greatly diminishes the maximum magnitude of the weights and smooths out outliers, while preserving the layer's output. The preprocessed weights are centered more towards zero, which facilitates the subsequent quantization process. To implement MagR, we address the ell_infty-regularization by employing an efficient proximal gradient descent algorithm. Unlike existing preprocessing methods that involve linear transformations and subsequent post-processing steps, which can introduce significant overhead at inference time, MagR functions as a non-linear transformation, eliminating the need for any additional post-processing. This ensures that MagR introduces no overhead whatsoever during inference. Our experiments demonstrate that MagR achieves state-of-the-art performance on the Llama family of models. For example, we achieve a Wikitext2 perplexity of 5.95 on the LLaMA2-70B model for per-channel INT2 weight quantization without incurring any inference overhead.

Uncertainty Quantification (UQ) in Language Models (LMs) is crucial for improving their safety and reliability. Evaluations often use performance metrics like AUROC to assess how well UQ methods (e.g., negative sequence probabilities) correlate with task correctness functions (e.g., ROUGE-L). In this paper, we show that commonly used correctness functions bias UQ evaluations by inflating the performance of certain UQ methods. We evaluate 7 correctness functions -- from lexical-based and embedding-based metrics to LLM-as-a-judge approaches -- across 4 datasets x 4 models x 6 UQ methods. Our analysis reveals that length biases in the errors of these correctness functions distort UQ assessments by interacting with length biases in UQ methods. We identify LLM-as-a-judge approaches as among the least length-biased choices and hence a potential solution to mitigate these biases.

Federated Learning (FL) is a machine learning framework where many clients collaboratively train models while keeping the training data decentralized. Despite recent advances in FL, the uncertainty quantification topic (UQ) remains partially addressed. Among UQ methods, conformal prediction (CP) approaches provides distribution-free guarantees under minimal assumptions. We develop a new federated conformal prediction method based on quantile regression and take into account privacy constraints. This method takes advantage of importance weighting to effectively address the label shift between agents and provides theoretical guarantees for both valid coverage of the prediction sets and differential privacy. Extensive experimental studies demonstrate that this method outperforms current competitors.

The Information Bottleneck (IB) method frequently suffers from unstable optimization, characterized by abrupt representation shifts near critical points of the IB trade-off parameter, beta. In this paper, I introduce a novel approach to achieve stable and convex IB optimization through symbolic continuation and entropy-regularized trajectories. I analytically prove convexity and uniqueness of the IB solution path when an entropy regularization term is included, and demonstrate how this stabilizes representation learning across a wide range of eta values. Additionally, I provide extensive sensitivity analyses around critical points (beta) with statistically robust uncertainty quantification (95% confidence intervals). The open-source implementation, experimental results, and reproducibility framework included in this work offer a clear path for practical deployment and future extension of my proposed method.

Black-box machine learning models are now routinely used in high-risk settings, like medical diagnostics, which demand uncertainty quantification to avoid consequential model failures. Conformal prediction is a user-friendly paradigm for creating statistically rigorous uncertainty sets/intervals for the predictions of such models. Critically, the sets are valid in a distribution-free sense: they possess explicit, non-asymptotic guarantees even without distributional assumptions or model assumptions. One can use conformal prediction with any pre-trained model, such as a neural network, to produce sets that are guaranteed to contain the ground truth with a user-specified probability, such as 90%. It is easy-to-understand, easy-to-use, and general, applying naturally to problems arising in the fields of computer vision, natural language processing, deep reinforcement learning, and so on. This hands-on introduction is aimed to provide the reader a working understanding of conformal prediction and related distribution-free uncertainty quantification techniques with one self-contained document. We lead the reader through practical theory for and examples of conformal prediction and describe its extensions to complex machine learning tasks involving structured outputs, distribution shift, time-series, outliers, models that abstain, and more. Throughout, there are many explanatory illustrations, examples, and code samples in Python. With each code sample comes a Jupyter notebook implementing the method on a real-data example; the notebooks can be accessed and easily run using our codebase.

As Large Language Models (LLMs) become increasingly computationally complex, developing efficient deployment strategies, such as quantization, becomes crucial. State-of-the-art Post-training Quantization (PTQ) techniques often rely on calibration processes to maintain the accuracy of these models. However, while these calibration techniques can enhance performance in certain domains, they may not be as effective in others. This paper aims to draw attention to robust statistical approaches that can mitigate such issues. We propose a weight-adaptive PTQ method that can be considered a precursor to calibration-based PTQ methods, guiding the quantization process to preserve the distribution of weights by minimizing the Kullback-Leibler divergence between the quantized weights and the originally trained weights. This minimization ensures that the quantized model retains the Shannon information content of the original model to a great extent, guaranteeing robust and efficient deployment across many tasks. As such, our proposed approach can perform on par with most common calibration-based PTQ methods, establishing a new pre-calibration step for further adjusting the quantized weights with calibration. We show that our pre-calibration results achieve the same accuracy as some existing calibration-based PTQ methods on various LLMs.

Network quantization generally converts full-precision weights and/or activations into low-bit fixed-point values in order to accelerate an inference process. Recent approaches to network quantization further discretize the gradients into low-bit fixed-point values, enabling an efficient training. They typically set a quantization interval using a min-max range of the gradients or adjust the interval such that the quantization error for entire gradients is minimized. In this paper, we analyze the quantization error of gradients for the low-bit fixed-point training, and show that lowering the error for large-magnitude gradients boosts the quantization performance significantly. Based on this, we derive an upper bound of quantization error for the large gradients in terms of the quantization interval, and obtain an optimal condition for the interval minimizing the quantization error for large gradients. We also introduce an interval update algorithm that adjusts the quantization interval adaptively to maintain a small quantization error for large gradients. Experimental results demonstrate the effectiveness of our quantization method for various combinations of network architectures and bit-widths on various tasks, including image classification, object detection, and super-resolution.

Reliable uncertainty quantification for causal effects is crucial in high-stakes applications, but remains challenging when the target is an entire function rather than a scalar estimand. In this work, we introduce a GP-based approach for uncertainty quantification of interventional functions. The central idea is to build on recent work representing interventional functions as an inner-product of observational functions in a reproducing kernel Hilbert space (RKHS), by constructing appropriate GP priors for such functions and inferring posteriors from observational data. Our approach yields closed-form posterior moments and tractable training and inference, while avoiding pathologies of previous GP prior constructions for RKHS functions. We further derive a practical procedure for posterior coverage calibration. Across synthetic benchmarks, causal Bayesian optimization tasks, and a large-scale real dataset, our method improves uncertainty quantification while remaining competitive in causal effect estimation.

Although AI agents have demonstrated impressive capabilities in long-horizon reasoning, their reliability is severely hampered by the ``Spiral of Hallucination,'' where early epistemic errors propagate irreversibly. Existing methods face a dilemma: uncertainty quantification (UQ) methods typically act as passive sensors, only diagnosing risks without addressing them, while self-reflection mechanisms suffer from continuous or aimless corrections. To bridge this gap, we propose a unified Dual-Process Agentic UQ (AUQ) framework that transforms verbalized uncertainty into active, bi-directional control signals. Our architecture comprises two complementary mechanisms: System 1 (Uncertainty-Aware Memory, UAM), which implicitly propagates verbalized confidence and semantic explanations to prevent blind decision-making; and System 2 (Uncertainty-Aware Reflection, UAR), which utilizes these explanations as rational cues to trigger targeted inference-time resolution only when necessary. This enables the agent to balance efficient execution and deep deliberation dynamically. Extensive experiments on closed-loop benchmarks and open-ended deep research tasks demonstrate that our training-free approach achieves superior performance and trajectory-level calibration. We believe this principled framework AUQ represents a significant step towards reliable agents.

Estimating uncertainty in Large Language Models (LLMs) is important for properly evaluating LLMs, and ensuring safety for users. However, prior approaches to uncertainty estimation focus on the final answer in generated text, ignoring intermediate steps that might dramatically impact the outcome. We hypothesize that there exist key forking tokens, such that re-sampling the system at those specific tokens, but not others, leads to very different outcomes. To test this empirically, we develop a novel approach to representing uncertainty dynamics across individual tokens of text generation, and applying statistical models to test our hypothesis. Our approach is highly flexible: it can be applied to any dataset and any LLM, without fine tuning or accessing model weights. We use our method to analyze LLM responses on 7 different tasks across 4 domains, spanning a wide range of typical use cases. We find many examples of forking tokens, including surprising ones such as punctuation marks, suggesting that LLMs are often just a single token away from saying something very different.

Uncertainty estimation is a key factor that makes deep learning reliable in practical applications. Recently proposed evidential neural networks explicitly account for different uncertainties by treating the network's outputs as evidence to parameterize the Dirichlet distribution, and achieve impressive performance in uncertainty estimation. However, for high data uncertainty samples but annotated with the one-hot label, the evidence-learning process for those mislabeled classes is over-penalized and remains hindered. To address this problem, we propose a novel method, Fisher Information-based Evidential Deep Learning (I-EDL). In particular, we introduce Fisher Information Matrix (FIM) to measure the informativeness of evidence carried by each sample, according to which we can dynamically reweight the objective loss terms to make the network more focused on the representation learning of uncertain classes. The generalization ability of our network is further improved by optimizing the PAC-Bayesian bound. As demonstrated empirically, our proposed method consistently outperforms traditional EDL-related algorithms in multiple uncertainty estimation tasks, especially in the more challenging few-shot classification settings.