Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems - Inria EPFL Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2020

Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

Hervé Minoux
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  • IdRef : 190733357

Abstract

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from the enormous amounts of data generated by simulation of complex systems. We provide here a review of our current understanding of goals, benefits, and limitations of machine learning techniques for computational studies on atomistic systems, focusing on the construction of empirical force fields from ab-initio databases and the determination of reaction coordinates for free energy computation and enhanced sampling.

Dates and versions

hal-02544153 , version 1 (16-04-2020)

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Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani, Zineb Belkacemi, Michele Ceriotti, et al.. Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems. Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00355⟩. ⟨hal-02544153⟩
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