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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

Optimal uncertainty quantification (OUQ) is a framework for numerical extreme-case analysis of stochastic systems with imperfect knowledge of the underlying probability distribution. This paper presents sufficient conditions under which an…

Optimization and Control · Mathematics 2015-04-29 Shuo Han , Molei Tao , Ufuk Topcu , Houman Owhadi , Richard M. Murray

Defect concentrations in semiconductors are strongly influenced by thermal history during growth and cooldown, yet most defect calculations assume either instantaneous quenching from high temperature or that full-equilibrium is maintained -…

Materials Science · Physics 2026-03-17 Khandakar Aaditta Arnab , Intuon Chatratin , Anderson Janotti , Michael Scarpulla

In the critical task of making generative models trustworthy and robust, methods for Uncertainty Quantification (UQ) have begun to show encouraging potential. However, many of these methods rely on rigid heuristics that fail to generalize…

Machine Learning · Computer Science 2026-02-17 Souradeep Chattopadhyay , Brendan Kennedy , Sai Munikoti , Soumik Sarkar , Karl Pazdernik

Uncertainty is an essential consideration for time series forecasting tasks. In this work, we specifically focus on quantifying the uncertainty of traffic forecasting. To achieve this, we develop Deep Spatio-Temporal Uncertainty…

Machine Learning · Computer Science 2022-08-12 Weizhu Qian , Dalin Zhang , Yan Zhao , Kai Zheng , James J. Q. Yu

Quantifying uncertainty associated with the microstructure variation of a material can be a computationally daunting task, especially when dealing with advanced constitutive models and fine mesh resolutions in the crystal plasticity finite…

Materials Science · Physics 2023-02-10 Anh Tran , Pieterjan Robbe , Hojun Lim

We introduce a novel approach for calibrating uncertainty quantification (UQ) tailored for multi-modal large language models (LLMs). Existing state-of-the-art UQ methods rely on consistency among multiple responses generated by the LLM on…

Traditional deep learning (DL) models are powerful classifiers, but many approaches do not provide uncertainties for their estimates. Uncertainty quantification (UQ) methods for DL models have received increased attention in the literature…

Machine Learning · Computer Science 2023-08-14 Daniel Ries , Joshua Michalenko , Tyler Ganter , Rashad Imad-Fayez Baiyasi , Jason Adams

A two-leg quenched random bond disordered antiferromagnetic spin$-1/2$ Heisenberg ladder system is investigated by means of stochastic series expansion (SSE) quantum Monte Carlo (QMC) method. Thermal properties of the uniform and staggered…

Strongly Correlated Electrons · Physics 2020-10-28 Ulvi Kanbur , Hamza Polat , Erol Vatansever

Uncertainty quantification (UQ) plays a pivotal role in reduction of uncertainties during both optimization and decision making processes. It can be applied to solve a variety of real-world applications in science and engineering. Bayesian…

Tensor train (TT) decomposition provides a space-efficient representation for higher-order tensors. Despite its advantage, we face two crucial limitations when we apply the TT decomposition to machine learning problems: the lack of…

Machine Learning · Statistics 2017-08-03 Masaaki Imaizumi , Takanori Maehara , Kohei Hayashi

Practical structural engineering problems often exhibit a significant degree of uncertainty in the material properties being used, the dimensions of the modeled structures, etc. In this paper, we consider a cantilever beam and a beam…

Computational Engineering, Finance, and Science · Computer Science 2018-09-03 Philippe Blondeel , Pieterjan Robbe , Cédric van hoorickx , Geert Lombaert , Stefan Vandewalle

Uncertainty quantification (UQ) is crucial in machine learning, yet most (axiomatic) studies of uncertainty measures focus on classification, leaving a gap in regression settings with limited formal justification and evaluations. In this…

Machine Learning · Computer Science 2025-05-19 Christopher Bülte , Yusuf Sale , Timo Löhr , Paul Hofman , Gitta Kutyniok , Eyke Hüllermeier

This paper analyzes the effects of input uncertainties on the outputs of a three dimensional natural convection problem in a differentially heated cubical enclosure. Two different cases are considered for parameter uncertainty propagation…

Numerical Analysis · Computer Science 2020-10-06 Shantanu Shahane , Narayana R. Aluru , Surya Pratap Vanka

Wind gusts, being inherently stochastic, can significantly influence the safety and performance of aircraft. This study investigates a three-dimensional uncertainty quantification (UQ) problem to explore how uncertainties in gust and flight…

Computational Engineering, Finance, and Science · Computer Science 2025-01-08 Bingran Wang , Michael Warner , Aoran Tian , Luca Scotzniovsky , John T. Hwang

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…

Crystal plasticity finite element method (CPFEM) has been an integrated computational materials engineering (ICME) workhorse to study materials behaviors and structure-property relationships for the last few decades. These relations are…

Numerical Analysis · Mathematics 2023-12-04 Anh Tran , Pieterjan Robbe , Theron Rodgers , Hojun Lim

Real-world physical systems, like composite materials and porous media, exhibit complex heterogeneities and multiscale nature, posing significant computational challenges. Computational homogenization is useful for predicting macroscopic…

Computational Engineering, Finance, and Science · Computer Science 2024-07-29 Yuki Sato , Yuto Lewis Terashima , Ruho Kondo

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…

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…