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Deep operator network (DeepONet) has shown significant promise as surrogate models for systems governed by partial differential equations (PDEs), enabling accurate mappings between infinite-dimensional function spaces. However, when applied…

Machine Learning · Computer Science 2025-10-29 Sharmila Karumuri , Lori Graham-Brady , Somdatta Goswami

Bayesian optimization is popular for optimizing time-consuming black-box objectives. Nonetheless, for hyperparameter tuning in deep neural networks, the time required to evaluate the validation error for even a few hyperparameter settings…

Machine Learning · Computer Science 2019-03-13 Jian Wu , Saul Toscano-Palmerin , Peter I. Frazier , Andrew Gordon Wilson

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment.…

Machine Learning · Computer Science 2023-09-15 Mohamed Aziz Bhouri , Michael Joly , Robert Yu , Soumalya Sarkar , Paris Perdikaris

Neural networks have emerged as promising tools for solving partial differential equations (PDEs), particularly through the application of neural operators. Training neural operators typically requires a large amount of training data to…

Machine Learning · Computer Science 2025-01-27 Chaoyu Liu , Chris Budd , Carola-Bibiane Schönlieb

This work focuses on developing methods for approximating the solution operators of a class of parametric partial differential equations via neural operators. Neural operators have several challenges, including the issue of generating…

Numerical Analysis · Mathematics 2023-11-17 Prashant K. Jha

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for…

Machine Learning · Computer Science 2022-10-04 Ayano Kaneda , Osman Akar , Jingyu Chen , Victoria Kala , David Hyde , Joseph Teran

Accurately modeling and inferring solutions to time-dependent partial differential equations (PDEs) over extended horizons remains a core challenge in scientific machine learning. Traditional full rollout (FR) methods, which predict entire…

Machine Learning · Computer Science 2026-03-18 Luis Mandl , Dibyajyoti Nayak , Tim Ricken , Somdatta Goswami

This work develops an active learning framework to intelligently enrich data-driven reduced-order models (ROMs) of parametric dynamical systems, which can serve as the foundation of virtual assets in a digital twin. Data-driven ROMs are…

Machine Learning · Statistics 2026-01-05 Shane A. McQuarrie , Mengwu Guo , Anirban Chaudhuri

We study inverse optimization (IO), where the goal is to use a parametric optimization program as the hypothesis class to infer relationships between input-decision pairs. Most of the literature focuses on learning only the objective…

Optimization and Control · Mathematics 2025-05-22 Ke Ren , Peyman Mohajerin Esfahani , Angelos Georghiou

Bayesian optimization (BO) is widely adopted in black-box optimization problems and it relies on a surrogate model to approximate the black-box response function. With the increasing number of black-box optimization tasks solved and even…

Machine Learning · Computer Science 2023-08-10 Wenlong Lyu , Shoubo Hu , Jie Chuai , Zhitang Chen

Solving inverse problems, such as parameter estimation and optimal control, is a vital part of science. Many experiments repeatedly collect data and rely on machine learning algorithms to quickly infer solutions to the associated inverse…

Machine Learning · Computer Science 2022-10-14 Philipp Holl , Vladlen Koltun , Nils Thuerey

The Bayesian approach has proved to be a coherent approach to handle ill posed Inverse problems. However, the Bayesian calculations need either an optimization or an integral calculation. The maximum a posteriori (MAP) estimation requires…

Data Analysis, Statistics and Probability · Physics 2007-05-23 A. Mohammad-Djafari

Ensemble Kalman inversion (EKI) is a sequential Monte Carlo method used to solve inverse problems within a Bayesian framework. Unlike backpropagation, EKI is a gradient-free optimization method that only necessitates the evaluation of…

Machine Learning · Computer Science 2023-07-18 Lucas Böttcher

In numerous applications, surrogate models are used as a replacement for accurate parameter-to-observable mappings when solving large-scale inverse problems governed by partial differential equations (PDEs). The surrogate model may be a…

Optimization and Control · Mathematics 2025-12-08 Ruanui Nicholson , Radoslav Vuchkov , Umberto Villa , Noemi Petra

Solving inverse problems governed by partial differential equations (PDEs) is central to science and engineering, yet remains challenging when measurements are sparse, noisy, or when the underlying coefficients are high-dimensional or…

Machine Learning · Computer Science 2025-11-06 Gang Bao , Yaohua Zang

The Bayesian approach to inverse problems is widely used in practice to infer unknown parameters from noisy observations. In this framework, the ensemble Kalman inversion has been successfully applied for the quantification of uncertainties…

Numerical Analysis · Mathematics 2019-10-15 Neil K. Chada , Claudia Schillings , Simon Weissmann

We propose a novel machine learning framework for solving optimization problems governed by large-scale partial differential equations (PDEs) with high-dimensional random parameters. Such optimization under uncertainty (OUU) problems may be…

Optimization and Control · Mathematics 2023-06-01 Dingcheng Luo , Thomas O'Leary-Roseberry , Peng Chen , Omar Ghattas

Bayesian inverse problems use data to update a prior probability distribution on uncertain parameter values to a posterior distribution. Such problems arise in many structural engineering applications, but computational solution of Bayesian…

Numerical Analysis · Mathematics 2026-05-26 Jakob Scheffels , Elizabeth Qian , Iason Papaioannou , Elisabeth Ullmann

We consider a robust reinforcement learning problem, where a learning agent learns from a simulated training environment. To account for the model mis-specification between this training environment and the real environment due to lack of…

Machine Learning · Computer Science 2023-05-22 Yuhao Wang , Enlu Zhou

Science and Engineering applications are typically associated with expensive optimization problems to identify optimal design solutions and states of the system of interest. Bayesian optimization and active learning compute surrogate models…

Machine Learning · Computer Science 2024-07-09 Francesco Di Fiore , Michela Nardelli , Laura Mainini
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