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Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies…

Machine Learning · Statistics 2024-01-25 Pascal Pernot

Bayesian neural networks (BNNs) have recently regained a significant amount of attention in the deep learning community due to the development of scalable approximate Bayesian inference techniques. There are several advantages of using…

Machine Learning · Statistics 2019-05-28 Aliaksandr Hubin , Geir Storvik

Model uncertainty quantification involves measuring and evaluating the uncertainty linked to a model's predictions, helping assess their reliability and confidence. Noise injection is a technique used to enhance the robustness of neural…

Machine Learning · Statistics 2025-04-25 Xueqiong Yuan , Jipeng Li , Ercan Engin Kuruoglu

The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now plausibly target quantitative predictions in a variety of…

Materials Science · Physics 2025-03-04 Danny Perez , Aparna P. A. Subramanyam , Ivan Maliyov , Thomas D. Swinburne

Multi-fidelity models are becoming more prevalent in engineering, particularly in aerospace, as they combine both the computational efficiency of low-fidelity models with the high accuracy of higher-fidelity simulations. Various…

Computational Engineering, Finance, and Science · Computer Science 2024-07-09 Andrea Vaiuso , Gabriele Immordino , Marcello Righi , Andrea Da Ronch

Despite the popularity of Convolutional Neural Networks (CNN), the problem of uncertainty quantification (UQ) of CNN has been largely overlooked. Lack of efficient UQ tools severely limits the application of CNN in certain areas, such as…

Machine Learning · Computer Science 2026-04-15 Hongfei Du , Emre Barut , Fang Jin

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

This work presents novel extensions for combining two frameworks for quantifying both aleatoric (i.e., irreducible) and epistemic (i.e., reducible) sources of uncertainties in the modeling of engineered systems. The data-consistent (DC)…

Machine Learning · Statistics 2024-03-07 Taylor Roper , Harri Hakula , Troy Butler

The study presents a novel approach for stochastic nonlinear model updating in structural dynamics, employing a Bayesian framework integrated with Markov Chain Monte Carlo (MCMC) sampling for parameter estimation by using an approximated…

In recent years, the field of machine learning has made phenomenal progress in the pursuit of simulating real-world data generation processes. One notable example of such success is the variational autoencoder (VAE). In this work, with a…

Machine Learning · Statistics 2021-12-30 Hwan Goh , Sheroze Sheriffdeen , Jonathan Wittmer , Tan Bui-Thanh

Additive manufacturing (AM) technology is being increasingly adopted in a wide variety of application areas due to its ability to rapidly produce, prototype, and customize designs. AM techniques afford significant opportunities in regard to…

Applications · Statistics 2023-03-24 Ziyu Xie , Wen Jiang , Congjian Wang , Xu Wu

This paper outlines a methodology for Bayesian multimodel uncertainty quantification (UQ) and propagation and presents an investigation into the effect of prior probabilities on the resulting uncertainties. The UQ methodology is adapted…

Computation · Statistics 2018-07-04 Jiaxin Zhang , Michael D. Shields

Uncertainty quantification is essential when dealing with ill-conditioned inverse problems due to the inherent nonuniqueness of the solution. Bayesian approaches allow us to determine how likely an estimation of the unknown parameters is…

Machine Learning · Statistics 2020-01-16 Ali Siahkoohi , Gabrio Rizzuti , Felix J. Herrmann

This study extends the Bayesian nonparametric instrumental variable regression model to determine the structural effects of covariates on the conditional quantile of the response variable. The error distribution is nonparametrically…

Methodology · Statistics 2016-08-30 Genya Kobayashi , Kota Ogasawara

As a nonlocal extension of continuum mechanics, peridynamics has been widely and effectively applied in different fields where discontinuities in the field variables arise from an initially continuous body. An important component of the…

Numerical Analysis · Mathematics 2021-09-22 Xiao Xu , Marta D'Elia , John T. Foster

Using a cyclotron based model problem, we demonstrate for the first time the applicability and usefulness of a uncertainty quantification (UQ) approach in order to construct surrogate models for quantities such as emittance, energy spread…

Accelerator Physics · Physics 2018-12-13 Andreas Adelmann

Deep learning models for semantic segmentation are prone to poor performance in real-world applications due to the highly challenging nature of the task. Model uncertainty quantification (UQ) is one way to address this issue of lack of…

Computer Vision and Pattern Recognition · Computer Science 2022-11-04 Rishabh Singh , Jose C. Principe

We consider a multiphysics system with multiple component models coupled together through network coupling interfaces, i.e., a handful of scalars. If each component model contains uncertainties represented by a set of parameters, a…

Numerical Analysis · Mathematics 2014-07-28 Paul G. Constantine , Eric T. Phipps , Timothy M. Wildey

Machine learning (ML) is often viewed as a powerful data analysis tool that is easy to learn because of its black-box nature. Yet this very nature also makes it difficult to quantify confidence in predictions extracted from ML models, and…

Machine Learning · Computer Science 2025-09-30 Paul Patrone , Anthony Kearsley

Inverse problems aim to determine model parameters of a mathematical problem from given observational data. Neural networks can provide an efficient tool to solve these problems. In the context of Bayesian inverse problems, Uncertainty…

Numerical Analysis · Mathematics 2025-09-16 Andrea Tonini , Tan Bui-Thanh , Francesco Regazzoni , Luca Dede' , Alfio Quarteroni