Published in

Royal Society of Chemistry, Chemical Science, 8(10), p. 2298-2307, 2019

DOI: 10.1039/c8sc04516j

Links

Tools

Export citation

Search in Google Scholar

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

Journal article published in 2019 by Florian Häse ORCID, Ignacio Fdez Galván ORCID, Alán Aspuru-Guzik ORCID, Roland Lindh ORCID, Morgane Vacher ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Red circle
Preprint: archiving forbidden
Green circle
Postprint: archiving allowed
Upload
Green circle
Published version: archiving allowed
Upload
Policy details
Data provided by SHERPA/RoMEO

Abstract

Machine learning models, trained to reproduce molecular dynamics results, help interpreting simulations and extracting new understanding of chemistry.