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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...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
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Materias: | |
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 |