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Machine learning in chemical reaction space

Chemical compound space refers to the vast set of all possible chemical compounds, estimated to contain 10(60) molecules. While intractable as a whole, modern machine learning (ML) is increasingly capable of accurately predicting molecular properties in important subsets. Here, we therefore engage i...

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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Stocker, Sina, Csányi, Gábor, Reuter, Karsten, Margraf, Johannes T.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7603480/
https://ncbi.nlm.nih.gov/pubmed/33127879
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-19267-x
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