On the QUEST for Uncertainty Quantification via Highest Density Regions
Authors: Sam Goring, Tom Kuipers, Nicola Paoletti, David S. Watson
Organizations: King’s College London · Northeastern University London
Abstract
Uncertainty quantification (UQ) is essential for reliable decision-making in safety-critical applications in probabilistic machine learning. For regression problems, dominant scalar UQ approaches - notably, those based on proper scoring rules - measure uncertainty via pointwise predictive risk. This can lead to counterintuitive results when the target statistic is not the conditional expectation. We propose an alternative framework, in which uncertainty is characterised by the volume of the most probable subset of a distribution's support. QUEST (Quantifying Uncertainty via highest dEnSiTy regions) is a novel approach to UQ based on the concentration of Lebesgue measure at a distribution's peak(s), evaluated at one or more values of a robustness parameter α. We establish connections between our measures and classical statistics from information theory and economics. We show that, unlike popular alternatives based on proper scoring rules, QUEST measures of epistemic and aleatoric uncertainty satisfy a set of axioms adapted from the UQ literature, including monotonicity under distributional spread and invariance to location shifts. Selective prediction benchmarks confirm that QUEST performs favourably against standard measures such as variance and differential entropy.
We present a novel viewpoint for uncertainty quantification. Uncertainty measures are not primitives, in need of axioms and argumentation, but instead consequences, of higher-level modelling decisions. We show how epistemic and aleatoric uncertainty measures can be derived via decomposition of a subjective risk, based on a strictly proper loss. Reverse cross entropy provides a prominent example, where decomposition recovers the classic information-theoretic uncertainty terms. The same approach recovers numerous measures previously proposed across the UQ literature, providing them a common theoretical foundation. This suggests a new approach to UQ: given a modelling scenario and strictly proper loss, the corresponding epistemic and aleatoric terms are induced by the subjective-risk decomposition. We then extend our view to learning theory: we introduce and analyse subjective risk analogues of excess risk, approximation error and estimation error, and identify the connections to UQ. We consider this a first step towards a full learning-theoretic framework for uncertainty quantification.
Uncertainty quantification is crucial in machine learning, yet most (axiomatic) studies of uncertainty measures focus on classification, leaving a gap in regression settings with limited formal justification and evaluations. In this work, we provide a formal way of representing uncertainty in continuous space, using a general parametric formulation, allowing for tractable analysis and evaluation of uncertainty measures. Within this framework, we propose a set of axioms that enable rigorous assessment of total, aleatoric, and epistemic uncertainty measures. Together, this allows for a theoretical examination of uncertainty measures and their corresponding properties. As a specific example, we compare the widely used entropy- and variance-based measures with respect to established predictive models and analyze their limitations and challenges in uncertainty quantification. Our work provides a principled way to understand and develop uncertainty measures in supervised regression, offering theoretical insights and practical guidelines for reliable uncertainty assessment.
Regression tasks, notably in safety-critical domains, require reliable uncertainty quantification, yet the literature remains largely classification-focused. To address this, we introduce a family of measures for total, aleatoric, and epistemic uncertainty in multivariate regression based on strictly proper kernel scores. The framework provides a principled recipe for designing new uncertainty measures whose behavior, such as tail sensitivity or out-of-distribution responsiveness, is governed by the choice of the underlying kernel, while also encompassing existing measures under a joint analysis. We prove explicit correspondences between properties of the kernel and behavior of resulting uncertainty measures, yielding concrete design guidelines for practitioners. Extensive experiments across structured regression tasks, including spatial and functional domains, demonstrate effectiveness on downstream tasks such as out-of-distribution detection and active learning, and reveal that different kernel choices lead to distinct trade-offs, offering practitioners guidance for task-specific selection.