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Inverse problems are ubiquitous in modern scientific studies and involve recovering an underlying signal from noisy observations often transformed by a measurement operator. These problems are frequently ill-posed, particularly in imaging,…

Methodology · Statistics 2026-05-19 Henry J. Aldridge , Tobías I. Liaudat , Marcelo Pereyra , Jason D. McEwen

Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This…

Machine Learning · Computer Science 2024-07-02 Shengli Jiang , Shiyi Qin , Reid C. Van Lehn , Prasanna Balaprakash , Victor M. Zavala

This paper introduces a novel and scalable framework for uncertainty estimation and separation with applications in data driven modeling in science and engineering tasks where reliable uncertainty quantification is critical. Leveraging an…

Machine Learning · Computer Science 2024-12-19 Navid Ansari , Hans-Peter Seidel , Vahid Babaei

A framework is developed based on different uncertainty quantification (UQ) techniques in order to assess validation and verification (V&V) metrics in computational physics problems, in general, and computational fluid dynamics (CFD), in…

Computational Physics · Physics 2020-07-15 Saleh Rezaeiravesh , Ricardo Vinuesa , Philipp Schlatter

In recent years, large language models (LLMs) have become increasingly prevalent, offering remarkable text generation capabilities. However, a pressing challenge is their tendency to make confidently wrong predictions, highlighting the…

Computation and Language · Computer Science 2024-03-06 Xiang Gao , Jiaxin Zhang , Lalla Mouatadid , Kamalika Das

Quantifying uncertainties for machine learning models is a critical step to reduce human verification effort by detecting predictions with low confidence. This paper proposes a method for uncertainty quantification (UQ) of table structure…

Computer Vision and Pattern Recognition · Computer Science 2024-07-03 Kehinde Ajayi , Leizhen Zhang , Yi He , Jian Wu

Development of an accurate, flexible, and numerically efficient uncertainty quantification (UQ) method is one of fundamental challenges in machine learning. Previously, a UQ method called DISCO Nets has been proposed (Bouchacourt et al.,…

Machine Learning · Computer Science 2023-07-06 Takuya Kanazawa , Chetan Gupta

Characterizing uncertainty is a common issue in nuclear measurement and has important implications for reliable physical discovery. Traditional methods are either insufficient to cope with the heterogeneous nature of uncertainty or…

Data Analysis, Statistics and Probability · Physics 2022-03-01 Pengcheng Ai , Zhi Deng , Yi Wang , Chendi Shen

Most algorithms for hyperspectral image unmixing produce point estimates of fractional abundances of the materials to be separated. However, in the absence of reliable ground truth, the ability to perform abundance uncertainty…

Methodology · Statistics 2026-03-26 Hector Blondel , Lucas Drumetz , Thierry Chonavel

This paper provides a tutorial about uncertainty quantification (UQ) for those who have no background but are interested in learning more in this area. It exploits many very simple examples, which are understandable to undergraduates, to…

Dynamical Systems · Mathematics 2025-10-07 Nan Chen , Stephen Wiggins , Marios Andreou

Inverse problems play a key role in modern image/signal processing methods. However, since they are generally ill-conditioned or ill-posed due to lack of observations, their solutions may have significant intrinsic uncertainty. Analysing…

Signal Processing · Electrical Eng. & Systems 2019-09-09 Xiaohao Cai , Marcelo Pereyra , Jason D. McEwen

Multiscale problems are widely observed across diverse domains in physics and engineering. Translating these problems into numerical simulations and solving them using numerical schemes, e.g. the finite element method, is costly due to the…

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be…

Machine Learning · Computer Science 2024-05-15 Longze Li , Jiang Chang , Aleksandar Vakanski , Yachun Wang , Tiankai Yao , Min Xian

Epistemic uncertainty quantification (UQ) identifies where models lack knowledge. Traditional UQ methods, often based on Bayesian neural networks, are not suitable for pre-trained non-Bayesian models. Our study addresses quantifying…

Machine Learning · Computer Science 2024-04-17 Hanjing Wang , Qiang Ji

In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can…

Computational Physics · Physics 2022-11-22 Ionut-Gabriel Farcas , Gabriele Merlo , Frank Jenko

Computational molecular modeling and visualization has seen significant progress in recent years with sev- eral molecular modeling and visualization software systems in use today. Nevertheless the molecular biology community lacks…

Computational Engineering, Finance, and Science · Computer Science 2016-05-20 Muhibur Rasheed , Nathan Clement , Abhishek Bhowmick , Chandrajit Bajaj

We have recently proposed a rigorous framework for Uncertainty Quantification (UQ) in which UQ objectives and assumption/information set are brought into the forefront, providing a framework for the communication and comparison of UQ…

Discrete Mathematics · Computer Science 2012-02-07 M. McKerns , H. Owhadi , C. Scovel , T. J. Sullivan , M. Ortiz

Uncertainty quantification (UQ) is an active area of research, and an essential technique used in all fields of science and engineering. The most common methods for UQ are Monte Carlo and surrogate-modelling. The former method is…

Computation · Statistics 2023-09-01 Arnau Albà , Romana Boiger , Dimitri Rochman , Andreas Adelmann

Modelling uncertainty in Machine Learning models is essential for achieving safe and reliable predictions. Most research on uncertainty focuses on output uncertainty (predictions), but minimal attention is paid to uncertainty at inputs. We…

Machine Learning · Computer Science 2024-06-28 Matias Valdenegro-Toro , Ivo Pascal de Jong , Marco Zullich

This study presents a comprehensive framework for uncertainty quantification (UQ) and design optimization of plasma etching in semiconductor manufacturing. The framework is demonstrated using experimental measurements of etched depth…

Popular Physics · Physics 2025-11-10 Yongsu Jung , Minji Kang , Muyoung Kim , Min Sup Choi , Hyeong-U Kim , Jaekwang Kim