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Uncertainty quantification (UQ) methods for Large Language Models (LLMs) encompass a variety of approaches, with two major types being particularly prominent: information-based, which focus on model confidence expressed as token…

Computation and Language · Computer Science 2025-12-10 Roman Vashurin , Maiya Goloburda , Albina Ilina , Aleksandr Rubashevskii , Preslav Nakov , Artem Shelmanov , Maxim Panov

In a Bayesian setting, inverse problems and uncertainty quantification (UQ) - the propagation of uncertainty through a computational (forward) model - are strongly connected. In the form of conditional expectation the Bayesian update…

Numerical Analysis · Mathematics 2014-04-09 Alexander Litvinenko , Hermann G. Matthies

The ability to replicate predictions by machine learning (ML) or artificial intelligence (AI) models and results in scientific workflows that incorporate such ML/AI predictions is driven by numerous factors. An uncertainty-aware metric that…

Machine Learning · Computer Science 2023-08-28 Line Pouchard , Kristofer G. Reyes , Francis J. Alexander , Byung-Jun Yoon

We extended the existing methodology in Bound-to-Bound Data Collaboration (B2BDC), an optimization-based deterministic uncertainty quantification (UQ) framework, to explicitly take into account model discrepancy. The discrepancy was…

Data Analysis, Statistics and Probability · Physics 2020-02-06 Wenyu Li , Arun Hegde , James Oreluk , Andrew Packard , Michael Frenklach

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…

Machine Learning · Computer Science 2026-03-12 Heikki Haario , Zhi-Song Liu , Martin Simon , Hendrik Weichel

Optimizing the design of complex systems requires navigating interdependent decisions, heterogeneous components, and multiple objectives. Our monotone theory of co-design offers a compositional framework for addressing this challenge,…

Systems and Control · Electrical Eng. & Systems 2025-08-13 Yujun Huang , Marius Furter , Gioele Zardini

Quantification of the impact of uncertainty in material properties as well as the input ground motion on structural responses is an important step in implementing a performance-based earthquake engineering (PBEE) framework. Among various…

Computational Engineering, Finance, and Science · Computer Science 2020-08-12 Mohammad Amin Hariri-Ardebili , Farhad Pourkamali-Anaraki , Siamak Sattar

Uncertainty quantification (UQ) plays a critical role in verifying and validating forward integrated computational materials engineering (ICME) models. Among numerous ICME models, the crystal plasticity finite element method (CPFEM) is a…

Materials Science · Physics 2023-01-27 Anh Tran , Pieterjan Robbe , Tim Wildey , David Montes de Oca Zapiain , Hojun Lim

Quantification of uncertainty in production/injection forecasting is an important aspect of reservoir simulation studies. Conventional approaches include intrusive Galerkin-based methods (e.g., generalized polynomial chaos (gPC) and…

Optimization and Control · Mathematics 2019-07-02 Larry Jin , Hannah Lu , Gege Wen

Using the dynamics of information propagation on a network as our illustrative example, we present and discuss a systematic approach to quantifying heterogeneity and its propagation that borrows established tools from Uncertainty…

Adaptation and Self-Organizing Systems · Physics 2015-11-25 Karthikeyan Rajendran , Andreas C. Tsoumanis , Constantinos I. Siettos , Carlo R. Laing , Ioannis G. Kevrekidis

This paper explores uncertainty quantification (UQ) methods in the context of Kolmogorov-Arnold Networks (KANs). We apply an ensemble approach to KANs to obtain a heuristic measure of UQ, enhancing interpretability and robustness in…

Machine Learning · Computer Science 2025-04-22 Amirhossein Mollaali , Christian Bolivar Moya , Amanda A. Howard , Alexander Heinlein , Panos Stinis , Guang Lin

The practice of uncertainty quantification (UQ) validation, notably in machine learning for the physico-chemical sciences, rests on several graphical methods (scattering plots, calibration curves, reliability diagrams and confidence curves)…

Chemical Physics · Physics 2023-03-31 Pascal Pernot

Uncertainty quantification (UQ) is important to machine learning (ML) force fields to assess the level of confidence during prediction, as ML models are not inherently physical and can therefore yield catastrophically incorrect predictions.…

Chemical Physics · Physics 2022-11-22 Yuge Hu , Joseph Musielewicz , Zachary Ulissi , Andrew J. Medford

A model's ability to express its own predictive uncertainty is an essential attribute for maintaining clinical user confidence as computational biomarkers are deployed into real-world medical settings. In the domain of cancer digital…

Parameter identification is crucial in virtual engineering processes, yet determining appropriate system excitations for identifying specific parameters remains challenging. In practice, extensive experimental programs often fail to…

Optimization and Control · Mathematics 2026-05-07 Kevin Schmidt , Nicola Henkelmann , Christoph Mark , Johannes von Keler

Effective Uncertainty Quantification (UQ) represents a key aspect for reliable deployment of Large Language Models (LLMs) in automated decision-making and beyond. Yet, for LLM generation with multiple choice structure, the state-of-the-art…

Machine Learning · Computer Science 2025-11-18 Ramzi Dakhmouche , Adrien Letellier , Hossein Gorji

Uncertainty quantification (UQ) 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…

Machine Learning · Computer Science 2025-05-19 Christopher Bülte , Yusuf Sale , Timo Löhr , Paul Hofman , Gitta Kutyniok , Eyke Hüllermeier

We describe a computational framework linking Uncertainty Quantification (UQ) methods for continuum problems depending on random parameters with Equation-Free (EF) methods for performing continuum deterministic numerics by acting directly…

Dynamical Systems · Mathematics 2007-05-23 Yu Zou , Ioannis G. Kevrekidis

Motivation: Recent work has demonstrated the feasibility of using non-numerical, qualitative data to parameterize mathematical models. However, uncertainty quantification (UQ) of such parameterized models has remained challenging because of…

Methodology · Statistics 2019-09-04 Eshan D. Mitra , William S. Hlavacek

We propose a novel framework for uncertainty quantification via information bottleneck (IB-UQ) for scientific machine learning tasks, including deep neural network (DNN) regression and neural operator learning (DeepONet). Specifically, we…

Numerical Analysis · Mathematics 2023-05-31 Ling Guo , Hao Wu , Wenwen Zhou , Yan Wang , Tao Zhou