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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Bibliografische gegevens
Gepubliceerd in:Sci Data
Hoofdauteurs: Smith, Justin S., Zubatyuk, Roman, Nebgen, Benjamin, Lubbers, Nicholas, Barros, Kipton, Roitberg, Adrian E., Isayev, Olexandr, Tretiak, Sergei
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Nature Publishing Group UK 2020
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Data Descriptor
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7195467/
https://ncbi.nlm.nih.gov/pubmed/32358545
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-020-0473-z
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