697 citations · 1.6k across the 11 of their papers we have counts for
3 papers · 1 filter
Alchemical and structural distribution based representation for improved QML
Felix A. Faber, Anders S. Christensen, Bing Huang +1
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state proper…
Quantum machine learning using atom-in-molecule-based fragments selected on-the-fly
Bing Huang, O. Anatole von Lilienfeld
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computationa…
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…