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Molecular dynamics simulations are powerful tools to extract the microscopic mechanisms characterizing the properties of soft materials. We recently introduced machine learning surrogates for molecular dynamics simulations of soft materials…

Soft Condensed Matter · Physics 2021-10-29 J. C. S. Kadupitiya , Nasim Anousheh , Vikram Jadhao

Recently, several optimization methods have been successfully applied to the hyperparameter optimization of deep neural networks (DNNs). The methods work by modeling the joint distribution of hyperparameter values and corresponding error.…

Machine Learning · Computer Science 2016-08-02 Ilija Ilievski , Jiashi Feng

The increasing use of stochastic models for describing complex phenomena warrants surrogate models that capture the reference model characteristics at a fraction of the computational cost, foregoing potentially expensive Monte Carlo…

Machine Learning · Computer Science 2024-06-10 Neil Kichler , Sher Afghan , Uwe Naumann

Existing active strategies for training surrogate models yield accurate structural reliability estimates by aiming at design space regions in the vicinity of a specified limit state function. In many practical engineering applications,…

Machine Learning · Computer Science 2024-05-02 J. Moran A. , P. G. Morato , P. Rigo

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…

Geophysics · Physics 2019-05-21 Oleg Sudakov , Dmitri Koroteev , Boris Belozerov , Evgeny Burnaev

This paper presents a novel methodology that uses surrogate models in the form of neural networks to reduce the computation time of simulation-based optimization of a reference trajectory. Simulation-based optimization is necessary when…

Optimization and Control · Mathematics 2023-03-31 Evelyn Ruff , Rebecca Russell , Matthew Stoeckle , Piero Miotto , Jonathan P. How

Solving optimization problems with unknown parameters often requires learning a predictive model to predict the values of the unknown parameters and then solving the problem using these values. Recent work has shown that including the…

Machine Learning · Computer Science 2020-10-23 Kai Wang , Bryan Wilder , Andrew Perrault , Milind Tambe

The aerodynamic optimization of cars requires close collaboration between aerodynamicists and stylists, while slow, expensive simulations remain a bottleneck. Surrogate models have been shown to accurately predict aerodynamics within the…

Machine Learning · Computer Science 2025-09-23 Sam Jacob Jacob , Markus Mrosek , Carsten Othmer , Harald Köstler

Performing reliability analysis on complex systems is often computationally expensive. In particular, when dealing with systems having high input dimensionality, reliability estimation becomes a daunting task. A popular approach to overcome…

Machine Learning · Statistics 2021-12-22 Navaneeth N. , Souvik Chakraborty

A multi-fidelity surrogate model for highly nonlinear multiscale problems is proposed. It is based on the introduction of two different surrogate models and an adaptive on-the-fly switching. The two concurrent surrogates are built…

Computational Physics · Physics 2019-05-03 Felix Fritzen , Mauricio Fernández , Fredrik Larsson

Surrogate models of numerical relativity simulations of merging black holes provide the most accurate tools for gravitational-wave data analysis. Neural network-based surrogates promise evaluation speedups, but their accuracy relies on…

General Relativity and Quantum Cosmology · Physics 2025-05-21 Lucy M. Thomas , Katerina Chatziioannou , Vijay Varma , Scott E. Field

Accurate simulation of brain deformation is a key component for developing realistic, interactive neurosurgical simulators, as complex nonlinear deformations must be captured to ensure realistic tool-tissue interactions. However,…

The offline time of the reduced basis method can be very long given a large training set of parameter samples. This usually happens when the system has more than two independent parameters. On the other hand, if the training set includes…

Numerical Analysis · Mathematics 2023-04-04 Sridhar Chellappa , Lihong Feng , Peter Benner

Accurate and predictive scale-resolving simulations of laser-ignited rocket engines are highly time-consuming because the problem includes turbulent fuel-oxidizer mixing dynamics, laser-induced energy deposition, and high-speed flame…

Machine Learning · Computer Science 2026-03-10 Tony Zahtila , Ettore Saetta , Murray Cutforth , Davy Brouzet , Diego Rossinelli , Gianluca Iaccarino

This paper develops a surrogate model refinement approach for the simulation of dynamical systems and the solution of optimization problems governed by dynamical systems in which surrogates replace expensive-to-compute state- and…

Optimization and Control · Mathematics 2025-09-08 Jonathan R. Cangelosi , Matthias Heinkenschloss

Parametric reduced-order modelling often serves as a surrogate method for hemodynamics simulations to improve the computational efficiency in many-query scenarios or to perform real-time simulations. However, the snapshots of the method…

Computational Engineering, Finance, and Science · Computer Science 2023-10-24 Dongwei Ye , Valeria Krzhizhanovskaya , Alfons G. Hoekstra

Understanding and modeling plasma-surface interactions frame a multi-scale as well as multi-physics problem. Scale-bridging machine learning surface surrogate models have been demonstrated to perceive the fundamental atomic fidelity for the…

Materials Science · Physics 2023-06-13 Tobias Gergs , Thomas Mussenbrock , Jan Trieschmann

This article presents an original methodology for the prediction of steady turbulent aerodynamic fields. Due to the important computational cost of high-fidelity aerodynamic simulations, a surrogate model is employed to cope with the…

Fluid Dynamics · Physics 2019-12-05 Romain Dupuis , Jean-Christophe Jouhaud , Pierre Sagaut

In constraint learning, we use a neural network as a surrogate for part of the constraints or of the objective function of an optimization model. However, the tractability of the resulting model is heavily influenced by the size of the…

Optimization and Control · Mathematics 2026-03-19 Hung Pham , Aiden Ren , Ibrahim Tahir , Jiatai Tong , Thiago Serra

Nuclear fusion plays a pivotal role in the quest for reliable and sustainable energy production. A major roadblock to achieving commercially viable fusion power is understanding plasma turbulence, which can significantly degrade plasma…