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Surrogate models are extensively employed for forward and inverse uncertainty quantification in complex, computation-intensive engineering problems. Nonetheless, constructing high-accuracy surrogate models for complex dynamical systems with…

Dynamical Systems · Mathematics 2025-03-20 Zhouzhou Song , Weiyun Xu , Marcos A. Valdebenito , Matthias G. R. Faes

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…

Machine Learning · Computer Science 2023-10-31 Hao Sun , Boris van Breugel , Jonathan Crabbe , Nabeel Seedat , Mihaela van der Schaar

The Linear Parameter-Varying (LPV) framework enables the construction of surrogate models of complex nonlinear and high-dimensional systems, facilitating efficient stability and performance analysis together with controller design. Despite…

Systems and Control · Electrical Eng. & Systems 2026-04-01 E. Javier Olucha , Valentin Preda , Amritam Das , Roland Tóth

The high dynamics and heterogeneous interactions in the complicated urban systems have raised the issue of uncertainty quantification in spatiotemporal human mobility, to support critical decision-makings in risk-aware web applications such…

Machine Learning · Computer Science 2021-02-12 Zhengyang Zhou , Yang Wang , Xike Xie , Lei Qiao , Yuantao Li

The Best Estimate plus Uncertainty (BEPU) approach for nuclear systems modeling and simulation requires that the prediction uncertainty must be quantified in order to prove that the investigated design stays within acceptance criteria. A…

Computation · Statistics 2023-03-24 Ziyu Xie , Farah Alsafadi , Xu Wu

Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions…

Chemical Physics · Physics 2024-04-18 Yinghao Li , Lingkai Kong , Yuanqi Du , Yue Yu , Yuchen Zhuang , Wenhao Mu , Chao Zhang

Surrogate models, crucial for approximating complex simulation data across sciences, inherently carry uncertainties that range from simulation noise to model prediction errors. Without rigorous uncertainty quantification, predictions become…

Machine Learning · Statistics 2025-04-07 Yuhan Duan , Xin Zhao , Neng Shi , Han-Wei Shen

In principle, deep learning models trained on medical time-series, including wearable photoplethysmography (PPG) sensor data, can provide a means to continuously monitor physiological parameters outside of clinical settings. However, there…

In the context of Monte Carlo (MC) simulation of particle transport Uncertainty Quantification (UQ) addresses the issue of predicting non statistical errors affecting the physical results, i.e. errors deriving mainly from uncertainties in…

Computational Physics · Physics 2015-06-18 Paolo Saracco , Maria Grazia Pia

Quantifying uncertainties for machine learning (ML) models is a foundational challenge in modern data analysis. This challenge is compounded by at least two key aspects of the field: (a) inconsistent terminology surrounding uncertainty and…

Machine Learning · Computer Science 2025-06-04 Shubhendu Trivedi , Brian D. Nord

Uncertainty quantification (UQ) has emerged as a promising approach for detecting hallucinations and low-quality output of Large Language Models (LLMs). However, obtaining proper uncertainty scores is complicated by the conditional…

We propose a novel surrogate modelling approach to efficiently and accurately approximate the response of complex dynamical systems driven by time-varying exogenous excitations over extended time periods. Our approach, namely manifold…

Computation · Statistics 2023-10-13 Styfen Schär , Stefano Marelli , Bruno Sudret

Uncertainty Quantification (UQ) workloads are becoming increasingly common in science and engineering. They involve the submission of thousands or even millions of similar tasks with potentially unpredictable runtimes, where the total…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-04-02 Chung Ming Loi , Anne Reinarz , Mikkel Lykkegaard , William Hornsby , James Buchanan , Linus Seelinger

Data-driven modeling is useful for reconstructing nonlinear dynamical systems when the underlying process is unknown or too expensive to compute. Having reliable uncertainty assessment of the forecast enables tools to be deployed to predict…

Methodology · Statistics 2023-11-01 Mengyang Gu , Yizi Lin , Victor Chang Lee , Diana Qiu

Building design optimization often depends on physics-based simulation tools such as EnergyPlus, which, although accurate, are computationally expensive and slow. Surrogate models provide a faster alternative, yet most are…

Machine Learning · Computer Science 2026-03-13 Piragash Manmatharasan , Girma Bitsuamlak , Katarina Grolinger

If Uncertainty Quantification (UQ) is crucial to achieve trustworthy Machine Learning (ML), most UQ methods suffer from disparate and inconsistent evaluation protocols. We claim this inconsistency results from the unclear requirements the…

Machine Learning · Computer Science 2022-07-28 Victor Bouvier , Simona Maggio , Alexandre Abraham , Léo Dreyfus-Schmidt

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) has become critical for evaluating the reliability of artificial intelligence systems, especially in medical image segmentation. This study addresses the interpretability of instance-wise uncertainty values…

Reliable uncertainty quantification (UQ) is essential when employing large language models (LLMs) in high-risk domains such as clinical question answering (QA). In this work, we evaluate uncertainty estimation methods for clinical QA…

Computation and Language · Computer Science 2026-01-27 Alberto Testoni , Iacer Calixto

We consider the problem of providing optimal uncertainty quantification (UQ) --- and hence rigorous certification --- for partially-observed functions. We present a UQ framework within which the observations may be small or large in number,…

Probability · Mathematics 2016-05-20 T. J. Sullivan , M. McKerns , D. Meyer , F. Theil , H. Owhadi , M. Ortiz