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Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Biomolecules · Quantitative Biology 2024-09-27 Bowen Jing , Hannes Stärk , Tommi Jaakkola , Bonnie Berger

Modeling groundwater flow in three-dimensional fractured crystalline media requires accounting for strong spatial heterogeneity induced by fractures. Fine-scale discrete fracture-matrix (DFM) simulations can capture this complexity but are…

Machine Learning · Computer Science 2026-04-06 Martin Špetlík , Jan Březina

Many problems in computer vision have recently been tackled using models whose predictions cannot be easily interpreted, most commonly deep neural networks. Surrogate explainers are a popular post-hoc interpretability method to further…

Computer Vision and Pattern Recognition · Computer Science 2022-10-11 Ricardo Kleinlein , Alexander Hepburn , Raúl Santos-Rodríguez , Fernando Fernández-Martínez

Poroelasticity -- coupled fluid flow and elastic deformation in porous media -- often involves spatially variable permeability, especially in subsurface systems. In such cases, simulations with random permeability fields are widely used for…

Machine Learning · Computer Science 2025-09-16 Sangjoon Park , Yeonjong Shin , Jinhyun Choo

This article builds on the recently proposed RB-ML-ROM approach for parameterized parabolic PDEs and proposes a novel hierarchical Trust Region algorithm for solving parabolic PDE constrained optimization problems. Instead of using a…

Optimization and Control · Mathematics 2025-03-28 Benedikt Klein , Mario Ohlberger

Highly accurate simulations of complex phenomena governed by partial differential equations (PDEs) typically require intrusive methods and entail expensive computational costs, which might become prohibitive when approximating steady-state…

Machine Learning · Computer Science 2023-05-17 Paolo Conti , Giorgio Gobat , Stefania Fresca , Andrea Manzoni , Attilio Frangi

Reliability-based design optimization (RBDO) is an active field of research with an ever increasing number of contributions. Numerous methods have been proposed for the solution of RBDO, a complex problem that combines optimization and…

Methodology · Statistics 2019-01-11 M. Moustapha , B. Sudret

We develop a systematic approach for surrogate model construction in reduced input parameter spaces. A sparse set of model evaluations in the original input space is used to approximate derivative based global sensitivity measures (DGSMs)…

Applications · Statistics 2018-06-19 Manav Vohra , Alen Alexanderian , Cosmin Safta , Sankaran Mahadevan

The ongoing development of quantum processors is driving breakthroughs in scientific discovery. Despite this progress, the formidable cost of fabricating large-scale quantum processors means they will remain rare for the foreseeable future,…

Quantum Physics · Physics 2025-07-24 Wei-You Liao , Yuxuan Du , Xinbiao Wang , Tian-Ci Tian , Yong Luo , Bo Du , Dacheng Tao , He-Liang Huang

Density-based topology optimization has become a powerful method for automatically generating optimized designs in a wide variety of applications. However, it comes with a large computational cost when solving the physical model requires…

Numerical Analysis · Mathematics 2026-04-22 Luis Fernando Cusicanqui Lopez , Ramadan Krasniqi , Florian Feppon , Karl Meerbergen

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…

Machine Learning · Computer Science 2026-03-13 Piragash Manmatharasan , Girma Bitsuamlak , Katarina Grolinger

Surrogates provide a cheap solution evaluation and offer significant leverage for optimizing computationally expensive problems. Usually, surrogates only approximate the original function. Recently, the perfect linear surrogates were…

Artificial Intelligence · Computer Science 2026-04-14 M. W. Przewozniczek , F. Chicano , R. Tinós , M. M. Komarnicki

Neural surrogates for partial differential equations (PDEs) have become popular due to their potential to quickly simulate physics. With a few exceptions, neural surrogates generally treat the forward evolution of time-dependent PDEs as a…

Machine Learning · Computer Science 2025-04-18 Anthony Zhou , Amir Barati Farimani

The aim of the present paper is to develop a strategy for solving reliability-based design optimization (RBDO) problems that remains applicable when the performance models are expensive to evaluate. Starting with the premise that…

Methodology · Statistics 2011-04-20 V. Dubourg , B. Sudret , J. -M. Bourinet

Computer simulations, especially of complex phenomena, can be expensive, requiring high-performance computing resources. Often, to understand a phenomenon, multiple simulations are run, each with a different set of simulation input…

Machine Learning · Computer Science 2023-07-06 Chandrika Kamath , Juliette S. Franzman , Brian H. Daub

Model reduction techniques have emerged as a powerful paradigm across different fronts of scientific computing. Despite their success, the provided tools and methodologies remain limited if high-dimensional dynamical systems subject to…

Computation · Statistics 2026-01-05 Noé Stauffer , Hossein Gorji , Ivan Lunati

While purely data-driven assessment is feasible for the first levels of the Structural Health Monitoring (SHM) process, namely damage detection and arguably damage localization, this does not hold true for more advanced processes. The tasks…

Computational Engineering, Finance, and Science · Computer Science 2021-05-03 Thomas Simpson , Vasilis Dertimanis , Costas Papadimitriou , Eleni Chatzi

An efficient strategy to construct physics-based local surrogate models for parametric linear elliptic problems is presented. The method relies on proper generalized decomposition (PGD) to reduce the dimensionality of the problem and on an…

Numerical Analysis · Mathematics 2025-12-03 Marco Discacciati , Ben J. Evans , Matteo Giacomini

In the present work, a new methodology is proposed for building surrogate parametric models of engineering systems based on modular assembly of pre-solved modules. Each module is a generic parametric solution considering parametric…

Computational Engineering, Finance, and Science · Computer Science 2024-03-15 Angelo Pasquale , Mohammad-Javad Kazemzadeh-Parsi , Daniele Di Lorenzo , Victor Champaney , Amine Ammar , Francisco Chinesta

Mechanistic, multicellular, agent-based models are commonly used to investigate tissue, organ, and organism-scale biology at single-cell resolution. The Cellular-Potts Model (CPM) is a powerful and popular framework for developing and…

Quantitative Methods · Quantitative Biology 2025-10-24 Tien Comlekoglu , J. Quetzalcoatl Toledo-Marín , Douglas W. DeSimone , Shayn M. Peirce , Geoffrey Fox , James A. Glazier
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