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This study focuses on two important problems related to applying offline model-based optimization to real-world industrial control problems. The first problem is how to create a reliable probabilistic model that accurately captures the…

Machine Learning · Computer Science 2024-03-26 Cheng Feng

Various engineering systems such as naval and aerial vehicles, offshore structures, and mechanical components of motorized systems, are exposed to fatigue failures due to stochastic loadings. Methods for early failure prediction are…

Machine Learning · Computer Science 2021-04-06 Maor Farid

With computational models becoming more expensive and complex, surrogate models have gained increasing attention in many scientific disciplines and are often necessary to conduct sensitivity studies, parameter optimization etc. In the…

Methodology · Statistics 2023-07-24 Matthias Fischer , Carsten Proppe

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

Deep neural networks (DNNs) have achieved tremendous success in computer vision, natural language processing, and scientific and engineering domains. However, DNNs can make unexpected, incorrect, yet overconfident predictions, leading to…

Machine Learning · Computer Science 2025-12-16 Wenchong He , Zhe Jiang , Tingsong Xiao , Zelin Xu , Yukun Li

Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects…

Machine Learning · Statistics 2023-11-13 Ziyi Huang , Henry Lam , Haofeng Zhang

Uncertainty quantification (UQ) is a critical aspect of artificial intelligence (AI) systems, particularly in high-risk domains such as healthcare, autonomous systems, and financial technology, where decision-making processes must account…

Model updating of engineering systems inevitably involves handling both aleatory or inherent randomness and epistemic uncertainties or uncertainities arising from a lack of knowledge or information about the system. Addressing these…

Applications · Statistics 2025-05-27 Sangwon Lee , Taro Yaoyama , Masaru Kitahara , Tatsuya Itoi

This work suggests several methods of uncertainty treatment in multiscale modelling and describes their application to a system of coupled turbulent transport simulations of a tokamak plasma. We propose a method to quantify the usually…

Plasma Physics · Physics 2023-07-10 Yehor Yudin , David Coster , Udo von Toussaint , Frank Jenko

For many applications, analyzing the uncertainty of a machine learning model is indispensable. While research of uncertainty quantification (UQ) techniques is very advanced for computer vision applications, UQ methods for spatio-temporal…

Computer Vision and Pattern Recognition · Computer Science 2024-10-08 Andreas Klaß , Sven M. Lorenz , Martin W. Lauer-Schmaltz , David Rügamer , Bernd Bischl , Christopher Mutschler , Felix Ott

The goals of this chapter are twofold. First, we wish to introduce molecular dynamics (MD) and uncertainty quantification (UQ) in a common setting in order to demonstrate how the latter can increase confidence in the former. In some cases,…

Computational Physics · Physics 2018-01-09 Paul N. Patrone , Andrew Dienstfrey

We present a computational framework for dimension reduction and surrogate modeling to accelerate uncertainty quantification in computationally intensive models with high-dimensional inputs and function-valued outputs. Our driving…

Numerical Analysis · Mathematics 2021-06-30 Helen Cleaves , Alen Alexanderian , Bilal Saad

The high computational cost of phase field simulations remains a major limitation for predicting dendritic solidification in metals, particularly in additive manufacturing, where microstructural control is critical. This work presents a…

Uncertainty quantification (UQ) is essential for assessing the reliability of Earth observation (EO) products. However, the extensive use of machine learning models in EO introduces an additional layer of complexity, as those models…

Machine Learning · Computer Science 2024-12-10 Yuanyuan Wang , Qian Song , Dawood Wasif , Muhammad Shahzad , Christoph Koller , Jonathan Bamber , Xiao Xiang Zhu

Surrogate models are ubiquitously used in industry and academia to efficiently approximate given black box functions. As state-of-the-art methods from classical machine learning frequently struggle to solve this problem accurately for the…

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

We consider a class of stochastic programming problems where the implicitly decision-dependent random variable follows a nonparametric regression model with heteroscedastic error. The Clarke subdifferential and surrogate functions are not…

Optimization and Control · Mathematics 2025-05-13 Boyang Shen , Junyi Liu

Chaotic systems pose fundamental challenges for data-driven dynamics discovery, as small modeling errors lead to exponentially growing trajectory discrepancies. Since exact long-term prediction is unattainable, it is natural to ask what a…

Machine Learning · Computer Science 2026-05-15 Joon-Hyuk Ko , Andrus Giraldo , Deok-Sun Lee

Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…

Computational Physics · Physics 2021-04-28 Shunzhou Wan , Robert C. Sinclair , Peter V. Coveney

Large Language Models (LLMs) have demonstrated remarkable capabilities across various tasks due to large training datasets and powerful transformer architecture. However, the reliability of responses from LLMs remains a question.…

Computation and Language · Computer Science 2025-02-26 Tiejin Chen , Xiaoou Liu , Longchao Da , Jia Chen , Vagelis Papalexakis , Hua Wei
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