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

DOI10.3390/E15093640zbMATH Open1337.81138OpenAlexW2082581179MaRDI QIDQ280560FDOQ280560

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

atomistic modelsderivative-free optimizationforce field parameterizationmolecular simulationssmoothing proceduressparse grids

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Cites Work

• Title not available (Why is that?)
• Multivariate adaptive regression splines
• Regularization and Variable Selection Via the Elastic Net
• Title not available (Why is that?)
• Global minimization via piecewise-linear underestimation
• Title not available (Why is that?)
• Title not available (Why is that?)
• Title not available (Why is that?)
• \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

Cited In (2)

• Optimization of black-box problems using Smolyak grids and polynomial approximations
• A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry

Uses Software

• PRMLT

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