3.8k citations · 8.2k across the 13 of their papers we have counts for
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cs.LG2017★ 3.8k cited
Neural Message Passing for Quantum Chemistry
Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley +2
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural ne…
physics.chem-ph2017★ 697 cited
Machine learning prediction errors better than DFT accuracy
Felix A. Faber, Luke Hutchison, Bing Huang +7
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state propert…