ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML) methods are emerging as a powerful approach to constructing various forms of transferable atomistic potentials. The...

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Detalles Bibliográficos
Autores principales: Smith, Justin S., Isayev, Olexandr, Roitberg, Adrian E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5735918/
https://www.ncbi.nlm.nih.gov/pubmed/29257127
http://dx.doi.org/10.1038/sdata.2017.193

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5735918/
https://www.ncbi.nlm.nih.gov/pubmed/29257127
http://dx.doi.org/10.1038/sdata.2017.193

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