most citedMachine learning prediction errors better than DFT accuracy

697 citations · 697 across the 1 of their papers we have counts for

collaborators

1 paper

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…