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A numerically efficient inverse method for parametric model uncertainty identification using maximum likelihood estimation is presented. The goal is to identify a probability model for a fixed number of model parameters based on a set of…

The automated construction of coarse-grained models represents a pivotal component in computer simulation of physical systems and is a key enabler in various analysis and design tasks related to uncertainty quantification. Pertinent methods…

Machine Learning · Statistics 2019-09-11 Constantin Grigo , Phaedon-Stelios Koutsourelakis

Numerical models of complex real-world phenomena often necessitate High Performance Computing (HPC). Uncertainties increase problem dimensionality further and pose even greater challenges. We present a parallelization strategy for…

Mathematical Software · Computer Science 2021-08-02 Linus Seelinger , Anne Reinarz , Leonhard Rannabauer , Michael Bader , Peter Bastian , Robert Scheichl

Stress and material deformation field predictions are among the most important tasks in computational mechanics. These predictions are typically made by solving the governing equations of continuum mechanics using finite element analysis,…

Machine Learning · Statistics 2024-06-24 George D. Pasparakis , Lori Graham-Brady , Michael D. Shields

This paper studies the utility of techniques within uncertainty quantification, namely spectral projection and polynomial chaos expansion, in reducing sampling needs for characterizing acoustic metamaterial dispersion band responses given…

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

Existing score-based methods for inverse problems often resort to approximate minimization of the KL divergence between the inversion distribution and the Bayesian posterior. Such an approximation leads to severe mode collapse and…

Computer Vision and Pattern Recognition · Computer Science 2026-05-26 Weimin Bai , Yuxuan Gu , Yifei Wang , Weijian Luo , He Sun

Partial differential equations (PDEs) are fundamental for theoretically describing numerous physical processes that are based on some input fields in spatial configurations. Understanding the physical process, in general, requires…

Numerical Analysis · Mathematics 2020-10-16 Mahadevan Ganesh , Stuart C Hawkins , Alexandre Tartakovsky , Ramakrishna Tipireddy

Ensuring structural reliability remains a core concern in civil engineering, yet the quantitative effects of quality control measures on material variability and safety margins are not fully understood, especially for materials other than…

Applications · Statistics 2025-04-15 Tammam Bakeer , Wolfram Jaeger

The distribution of quantum coherence in multipartite systems is one of the basic problems in the resource theory of coherence. While the usual coherence measures are defined on a single system and cannot capture the nonlocal correlation…

Quantum Physics · Physics 2017-12-27 Kaifeng Bu , Lu Li , Shao-Ming Fei , Junde Wu

We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models…

Chemical Physics · Physics 2025-10-06 Felix Musil , Michael J. Willatt , Mikhail A. Langovoy , Michele Ceriotti

This paper is the first work to propose a network to predict a structured uncertainty distribution for a synthesized image. Previous approaches have been mostly limited to predicting diagonal covariance matrices. Our novel model learns to…

Machine Learning · Statistics 2026-05-14 Gara Dorta , Sara Vicente , Lourdes Agapito , Neill D. F. Campbell , Ivor Simpson

Inverse problems and, in particular, inferring unknown or latent parameters from data are ubiquitous in engineering simulations. A predominant viewpoint in identifying unknown parameters is Bayesian inference where both prior information…

Computation · Statistics 2022-08-31 Vahid Keshavarzzadeh , Robert M. Kirby , Akil Narayan

This article introduces a new physics-guided Machine Learning framework, with which we solve the generally non-invertible, ill-conditioned problems through an analytical approach and constrain the solution to the approximate inverse with…

Instrumentation and Methods for Astrophysics · Physics 2025-10-02 Leonora Kardum

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…

Chemical Physics · Physics 2023-09-04 Alessio Fallani , Leonardo Medrano Sandonas , Alexandre Tkatchenko

Motivation: Recent work has demonstrated the feasibility of using non-numerical, qualitative data to parameterize mathematical models. However, uncertainty quantification (UQ) of such parameterized models has remained challenging because of…

Methodology · Statistics 2019-09-04 Eshan D. Mitra , William S. Hlavacek

In this article a novel approach for training deep neural networks using Bayesian techniques is presented. The Bayesian methodology allows for an easy evaluation of model uncertainty and additionally is robust to overfitting. These are…

Machine Learning · Computer Science 2019-04-03 Konstantin Posch , Jürgen Pilz

It is necessary to estimate the expected energy usage of a building to determine how to reduce energy usage. The expected energy usage of a building can be reliably simulated using a Building Energy Model (BEM). Many of the numerous input…

Computational Engineering, Finance, and Science · Computer Science 2020-04-21 Arpan Mukherjee , Anna Kuechle Szweda , Andrew Alegria , Rahul Rai , Tarunraj Singh

The hybrid neural differentiable models mark a significant advancement in the field of scientific machine learning. These models, integrating numerical representations of known physics into deep neural networks, offer enhanced predictive…

Machine Learning · Computer Science 2024-01-02 Deepak Akhare , Tengfei Luo , Jian-Xun Wang