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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

Accurate predictions and uncertainty quantification (UQ) are essential for decision-making in risk-sensitive fields such as system safety modeling. Deep ensembles (DEs) are efficient and scalable methods for UQ in Deep Neural Networks…

Machine Learning · Computer Science 2024-12-13 Zaid Abulawi , Rui Hu , Prasanna Balaprakash , Yang Liu

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…

Machine learning interatomic potentials (MLIPs) enable accurate atomistic modelling, but reliable uncertainty quantification (UQ) remains elusive. In this study, we investigate two UQ strategies, ensemble learning and D-optimality, within…

Materials Science · Physics 2025-08-06 Fei Shuang , Zixiong Wei , Kai Liu , Wei Gao , Poulumi Dey

We consider the problem of modeling heterogeneous materials where micro-scale dynamics and interactions affect global behavior. In the presence of heterogeneities in material microstructure it is often impractical, if not impossible, to…

Materials Science · Physics 2022-11-03 Yiming Fan , Marta D'Elia , Yue Yu , Habib N. Najm , Stewart Silling

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

Uncertainty Quantification (UQ) in Language Models (LMs) is key to improving their safety and reliability. Evaluations often use metrics like AUROC to assess how well UQ methods (e.g., negative sequence probabilities) correlate with task…

Computation and Language · Computer Science 2025-08-11 Andrea Santilli , Adam Golinski , Michael Kirchhof , Federico Danieli , Arno Blaas , Miao Xiong , Luca Zappella , Sinead Williamson

The thermal transport community is increasingly interested in rigorous uncertainty quantification (UQ) of their measurements. In this work, we argue that Bayesian parameter estimation (BPE) represents a powerful framework for both…

Materials Science · Physics 2025-12-17 Jeremy Drew , Shravan Godse , Yuxing Liang , Abhishek Pathak , Jonathan A. Malen , Rachel C. Kurchin

Uncertainty quantification (UQ) is a vital step in using mathematical models and simulations to take decisions. The field of cardiac simulation has begun to explore and adopt UQ methods to characterise uncertainty in model inputs and how…

The development of large databases of material properties, together with the availability of powerful computers, has allowed machine learning (ML) modeling to become a widely used tool for predicting material performances. While confidence…

Materials Science · Physics 2023-10-23 Francesca Tavazza , Kamal Choudhary , Brian DeCost

Inverse problems, particularly those governed by Partial Differential Equations (PDEs), are prevalent in various scientific and engineering applications, and uncertainty quantification (UQ) of solutions to these problems is essential for…

Machine-learning models can be fooled by adversarial examples, i.e., carefully-crafted input perturbations that force models to output wrong predictions. While uncertainty quantification has been recently proposed to detect adversarial…

Computer Vision and Pattern Recognition · Computer Science 2023-09-20 Emanuele Ledda , Daniele Angioni , Giorgio Piras , Giorgio Fumera , Battista Biggio , Fabio Roli

In inverse problems, distribution-free uncertainty quantification (UQ) aims to obtain error bars with coverage guarantees that are independent of any prior assumptions about the data distribution. In the context of mass mapping,…

Cosmology and Nongalactic Astrophysics · Physics 2025-02-26 Hubert Leterme , Jalal Fadili , Jean-Luc Starck

Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical framework that constructs prediction…

Chemical Physics · Physics 2025-10-02 Cheuk Hin Ho , Christoph Ortner , Yangshuai Wang

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) provides a resource-efficient solution for on-device monitoring of tinyML models deployed without access to true labels. However, existing UQ methods impose significant memory and compute demands, making them…

Machine Learning · Computer Science 2024-11-19 Nikhil P Ghanathe , Steven J E Wilton

Bayesian uncertainty quantification (UQ) is of interest to industry and academia as it provides a framework for quantifying and reducing the uncertainty in computational models by incorporating available data. For systems with very high…

Computational Physics · Physics 2020-04-14 Xinlei Zhang , Heng Xiao , Thomas Gomez , Olivier Coutier-Delgosha

Uncertainty quantification (UQ) is a crucial but challenging task in many high-dimensional regression or learning problems to increase the confidence of a given predictor. We develop a new data-driven approach for UQ in regression that…

Machine Learning · Computer Science 2024-07-19 Frederik Hoppe , Claudio Mayrink Verdun , Hannah Laus , Felix Krahmer , Holger Rauhut

Determining process-structure-property linkages is one of the key objectives in material science, and uncertainty quantification plays a critical role in understanding both process-structure and structure-property linkages. In this work, we…

Computational Engineering, Finance, and Science · Computer Science 2023-01-27 Anh Tran , Tim Wildey

Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…

Machine Learning · Computer Science 2023-12-27 Aik Rui Tan , Shingo Urata , Samuel Goldman , Johannes C. B. Dietschreit , Rafael Gómez-Bombarelli
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