Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices

• Published in: Chemistry of materials Vol. 32; no. 12; pp. 4954 - 4965
• Main Authors: Wang, Anthony Yu-Tung, Murdock, Ryan J, Kauwe, Steven K, Oliynyk, Anton O, Gurlo, Aleksander, Brgoch, Jakoah, Persson, Kristin A, Sparks, Taylor D
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 23.06.2020; American Chemical Society (ACS)
• Subjects: machine learning; material properties; materials; MATERIALS SCIENCE; neural networks

This Methods/Protocols article is intended for materials scientists interested in performing machine learning-centered research. We cover broad guidelines and best practices regarding the obtaining and treatment of data, feature engineering, model training, validation, evaluation and comparison, pop...