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Optimization plays an important role in chemical engineering, impacting cost-effectiveness, resource utilization, product quality, and process sustainability metrics. This chapter broadly focuses on data-driven optimization, particularly,…

The modeling and forecasting of sea ice conditions in the Arctic region are important tasks for ship routing, offshore oil production, and environmental monitoring. We propose the adaptive surrogate modeling approach named LANE-SI…

机器学习 · 计算机科学 2023-12-08 Julia Borisova , Nikolay O. Nikitin

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that…

数值分析 · 数学 2025-03-19 Shane A. McQuarrie , Anirban Chaudhuri , Karen E. Willcox , Mengwu Guo

Trial level surrogates are useful tools for improving the speed and cost effectiveness of trials, but surrogates that have not been properly evaluated can cause misleading results. The evaluation procedure is often contextual and depends on…

统计方法学 · 统计学 2022-08-23 Michael C Sachs , Erin E Gabriel , Alessio Crippa , Michael J Daniels

Bayesian optimization (BO) is a popular paradigm for global optimization of expensive black-box functions, but there are many domains where the function is not completely a black-box. The data may have some known structure (e.g. symmetries)…

机器学习 · 计算机科学 2022-12-08 Samuel Kim , Peter Y. Lu , Charlotte Loh , Jamie Smith , Jasper Snoek , Marin Soljačić

Offline optimization is an emerging problem in many experimental engineering domains including protein, drug or aircraft design, where online experimentation to collect evaluation data is too expensive or dangerous. To avoid that, one has…

机器学习 · 计算机科学 2024-05-10 Yassine Chemingui , Aryan Deshwal , Trong Nghia Hoang , Janardhan Rao Doppa

Building design optimization often depends on physics-based simulation tools such as EnergyPlus, which, although accurate, are computationally expensive and slow. Surrogate models provide a faster alternative, yet most are…

机器学习 · 计算机科学 2026-03-13 Piragash Manmatharasan , Girma Bitsuamlak , Katarina Grolinger

We develop a data-driven model, introducing recent advances in machine learning to reservoir simulation. We use a conventional reservoir modeling tool to generate training set and a special ensemble of artificial neural networks (ANNs) to…

地球物理 · 物理学 2019-05-21 Oleg Sudakov , Dmitri Koroteev , Boris Belozerov , Evgeny Burnaev

Preferential Bayesian Optimization (PBO) aims to find a decision-maker's most preferred solution in as few pairwise comparisons as possible. Existing approaches rely on Gaussian Process (GP) surrogates, which provide strong performance but…

机器学习 · 计算机科学 2026-05-11 Nick Leenders , Thomas Quadt , Boris Cule , Roy Lindelauf , Herman Monsuur , Joost van Oijen , Mark Voskuijl

The optimization of industrial processes remains a critical challenge, particularly when no mathematical formulation of objective functions or constraints is available. This study addresses this issue by proposing a surrogate-based,…

计算工程、金融与科学 · 计算机科学 2025-07-16 Eider Garate-Perez , Kerman López de Calle-Etxabe , Susana Ferreiro

Building local surrogates to accelerate stationary point searches on potential energy surfaces spans decades of effort. Done correctly, surrogates can reduce the number of expensive electronic structure evaluations by roughly an order of…

机器学习 · 统计学 2026-04-30 Rohit Goswami

High-speed flight vehicles, which travel much faster than the speed of sound, are crucial for national defense and space exploration. However, accurately predicting their behavior under numerous, varied flight conditions is a challenge and…

机器学习 · 计算机科学 2024-11-07 Tyler E. Korenyi-Both , Nathan J. Falkiewicz , Matthew C. Jones

A machine-learning-based framework for modeling the error introduced by surrogate models of parameterized dynamical systems is proposed. The framework entails the use of high-dimensional regression techniques (e.g., random forests, LASSO)…

数值分析 · 计算机科学 2017-06-02 Sumeet Trehan , Kevin Carlberg , Louis J. Durlofsky

Surrogate models are widely used in mechanical design and manufacturing process optimization, where high-fidelity computational models may be unavailable or prohibitively expensive. Their effectiveness, however, is often limited by data…

机器学习 · 计算机科学 2026-03-03 Bingran Wang , Seongha Jeong , Sebastiaan P. C. van Schie , Dongyeon Han , Jaeho Min , John T. Hwang

Generating simulated training data needed for constructing sufficiently accurate surrogate models to be used for efficient optimization or parameter identification can incur a huge computational effort in the offline phase. We consider a…

数值分析 · 数学 2024-04-03 Phillip Semler , Martin Weiser

Bayesian inverse modeling is important for a better understanding of hydrological processes. However, this approach can be computationally demanding, as it usually requires a large number of model evaluations. To address this issue, one can…

统计计算 · 统计学 2020-02-24 Jiangjiang Zhang , Qiang Zheng , Dingjiang Chen , Laosheng Wu , Lingzao Zeng

Wave setup plays a significant role in transferring wave-induced energy to currents and causing an increase in water elevation. This excess momentum flux, known as radiation stress, motivates the coupling of circulation models with wave…

In physics and engineering, many processes are modeled using non-differentiable black-box simulators, making the optimization of such functions particularly challenging. To address such cases, inspired by the Gradient Theorem, we propose…

We present a framework for automatically structuring and training fast, approximate, deep neural surrogates of stochastic simulators. Unlike traditional approaches to surrogate modeling, our surrogates retain the interpretable structure and…

Taking agent-based models (ABM) closer to the data is an open challenge. This paper explicitly tackles parameter space exploration and calibration of ABMs combining supervised machine-learning and intelligent sampling to build a surrogate…

经济学 · 定量金融 2017-04-07 Francesco Lamperti , Andrea Roventini , Amir Sani