SpaGrOW -- a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods

DOI10.3390/e15093640zbMath1337.81138OpenAlexW2082581179MaRDI QIDQ280560

Dirk Reith, Marco Hülsmann

Publication date: 10 May 2016

Published in: Entropy (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.3390/e15093640

zbMATH Keywords

sparse gridsderivative-free optimizationatomistic modelsforce field parameterizationmolecular simulationssmoothing procedures

Mathematics Subject Classification ID

Related Items (1)

Optimization of black-box problems using Smolyak grids and polynomial approximations

Uses Software

• PRMLT

Cites Work

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• \texttt{GROW}: a gradient-based optimization workflow for the automated development of molecular models
• Assessment of numerical optimization algorithms for the development of molecular models
• Multivariate adaptive regression splines
• Global minimization via piecewise-linear underestimation
• Regularization and Variable Selection Via the Elastic Net

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