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Best practices in machine learning for chemistry
by
Coudert François-Xavier
, Artrith Nongnuch
, Jain Anubhav
, Han Seungwu
, Walsh, Aron
, Butler, Keith T
, Isayev Olexandr
in
Best practice
/ Learning algorithms
/ Machine learning
/ Reproducibility
2021
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Do you wish to request the book?
Best practices in machine learning for chemistry
by
Coudert François-Xavier
, Artrith Nongnuch
, Jain Anubhav
, Han Seungwu
, Walsh, Aron
, Butler, Keith T
, Isayev Olexandr
in
Best practice
/ Learning algorithms
/ Machine learning
/ Reproducibility
2021
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Journal Article
Best practices in machine learning for chemistry
2021
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Overview
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.
Publisher
Nature Publishing Group
Subject
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