Machine learning for molecular and materials science

Review

关键词: COMPUTATIONAL CHEMISTRY;    NEURAL-NETWORKS;    DISCOVERY;    DESIGN;    COMPUTER;   

DOI  :  10.1038/s41586-018-0337-2

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free