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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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| Publicado no: | Chem Sci |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2018
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| Assuntos: | |
| Acesso em linha: | 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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