Best practices in machine learning for chemistry

Nongnuch Artrith; Keith T. Butler; François Xavier Coudert; Seungwu Han; Olexandr Isayev; Anubhav Jain; Aron Walsh

doi:10.1038/s41557-021-00716-z

Best practices in machine learning for chemistry

Nongnuch Artrith, Keith T. Butler, François Xavier Coudert, Seungwu Han, Olexandr Isayev, Anubhav Jain, Aron Walsh

Department of Materials Science and Engineering

Research output: Contribution to journal › Comment/debate › peer-review

135 Citations (Scopus)

Original language	English
Pages (from-to)	505-508
Number of pages	4
Journal	Nature chemistry
Volume	13
Issue number	6
DOIs	https://doi.org/10.1038/s41557-021-00716-z
Publication status	Published - 2021 Jun

All Science Journal Classification (ASJC) codes

Chemistry(all)
Chemical Engineering(all)

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10.1038/s41557-021-00716-z

Cite this

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title = "Best practices in machine learning for chemistry",

author = "Nongnuch Artrith and Butler, {Keith T.} and Coudert, {Fran{\c c}ois Xavier} and Seungwu Han and Olexandr Isayev and Anubhav Jain and Aron Walsh",

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AU - Walsh, Aron

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Best practices in machine learning for chemistry

All Science Journal Classification (ASJC) codes

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