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

Molecular dynamics simulations are often key to the understanding of the mechanism, rate and yield of chemical reactions. One current challenge is the in-depth analysis of the large amount of data produced by the simulations, in order to produce valuable insight and general trends. In the present st...

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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Häse, Florian, Fdez. Galván, Ignacio, Aspuru-Guzik, Alán, Lindh, Roland, Vacher, Morgane
Format: Artigo
Sprog:Inglês
Udgivet: Royal Society of Chemistry 2018
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6385677/
https://ncbi.nlm.nih.gov/pubmed/30881655
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc04516j
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