697 citations · 1.6k across the 11 of their papers we have counts for
Showing 2020Show all
3 papers · 1 filter
physics.chem-ph2020★ 4 cited
Ab initio machine learning in chemical compound space
Bing Huang, O. Anatole von Lilienfeld
Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first p…
physics.chem-ph2020★ 3 cited
Dictionary of 140k GDB and ZINC derived AMONs
Bing Huang, O. Anatole von Lilienfeld
We present all {\bf A}mons for {\bf G}DB and {\bf Z}inc data-bases using no more than 7 non-hydrogen atoms (AGZ7)---a calculated organic chemistry building-block dictionary based o…
physics.data-an2020★ 29 cited
Impact of non-normal error distributions on the benchmarking and ranking of Quantum Machine Learning models
Pascal Pernot, Bing Huang, Andreas Savin
Quantum machine learning models have been gaining significant traction within atomistic simulation communities. Conventionally, relative model performances are being assessed and c…