The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Maximum diversification of data is a central theme in building generalized and accurate machine learning (ML) models. In chemistry, ML has been used to develop models for predicting molecular properties, for example quantum mechanics (QM) calculated potential energy surfaces and atomic charge models...

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Detalles Bibliográficos
Autores principales: Smith, Justin S., Zubatyuk, Roman, Nebgen, Benjamin, Lubbers, Nicholas, Barros, Kipton, Roitberg, Adrian E., Isayev, Olexandr, Tretiak, Sergei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7195467/
https://www.ncbi.nlm.nih.gov/pubmed/32358545
http://dx.doi.org/10.1038/s41597-020-0473-z

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