"Machine learning for molecular and materials science"

by Butler, Keith T; Davies, Daniel W; Cartwright, Hugh; Isayev, Olexandr; Walsh, Aron (2018)

Abstract

Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.

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AI and Science

Links to Reference

• http://dx.doi.org/10.1038/s41586-018-0337-2
• https://www.ncbi.nlm.nih.gov/pubmed/30046072
• https://doi.org/10.1038/s41586-018-0337-2
• https://idp.nature.com/authorize/casa?redirect_uri=https://www.nature.com/articles/s41586-018-0337-2&casa_token=55hwl1Fv810AAAAA:dSMPK7c42RPGMUmKsNMOirjQcNHU-o6RpoG9IsR-a3zwpMlYnfBBLFhF7izM3odpv-DKnVjLv4y7-EoV1w

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