Best practices in machine learning for chemistry

Statistical tools based on machine learning are becoming integrated into chemistry research workflows. We discuss the elements necessary to train reliable, repeatable and reproducible models, and recommend a set of guidelines for machine learning reports.

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Bibliographic Details
Published in:	Nature chemistry 2021-06, Vol.13 (6), p.505-508
Main Authors:	Artrith, Nongnuch, Butler, Keith T., Coudert, François-Xavier, Han, Seungwu, Isayev, Olexandr, Jain, Anubhav, Walsh, Aron
Format:	Article
Language:	English
Subjects:	639/638/563/606 639/638/563/980 706/648/479 706/648/697/129 Analytical Chemistry Best practice Biochemistry Chemical Sciences Chemistry Chemistry and Materials Science Chemistry/Food Science Comment Computer Science Inorganic Chemistry Learning algorithms Machine Learning or physical chemistry Organic Chemistry Physical Chemistry Reproducibility Theoretical and
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