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physics.chem-ph2020★ 15 cited
Energy-based View of Retrosynthesis
Ruoxi Sun, Hanjun Dai, Li Li +2
Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine le…
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…