Machine learning of molecular properties: Locality and active learning

• Published in: The Journal of chemical physics Vol. 148; no. 24; pp. 241727 - 241735
• Main Authors: Gubaev, Konstantin, Podryabinkin, Evgeny V., Shapeev, Alexander V.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.06.2018

In recent years, the machine learning techniques have shown great potent1ial in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy comparable to that of density functional theory on another ha...