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 Physics

Research output: Contribution to journal › Comment/debate

398 Scopus citations

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
State	Published - Jun 2021

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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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month = jun,

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AU - Isayev, Olexandr

AU - Jain, Anubhav

AU - Walsh, Aron

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DO - 10.1038/s41557-021-00716-z

M3 - Comment/debate

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