20 code implementations • ICML 2017 • Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley, Oriol Vinyals, George E. Dahl
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science.
Ranked #5 on Graph Regression on ZINC 100k
no code implementations • J. Chem. Theory Comput. 2017 • Felix A. Faber, Luke Hutchison, Bing Huang, Justin Gilmer, Samuel S. Schoenholz, George E. Dahl, Oriol Vinyals, Steven Kearnes, Patrick F. Riley, O. Anatole von Lilienfeld
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules.
Ranked #18 on Formation Energy on QM9