333 citations · 833 across the 12 of their papers we have counts for
Showing 2021Show all
2 papers · 1 filter
physics.chem-ph2021★ 103 cited
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
Anders S. Christensen, Sai Krishna Sirumalla, Zhuoran Qiao +8
We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calcul…
cs.LG2021★ 100 cited
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry
Zhuoran Qiao, Anders S. Christensen, Matthew Welborn +3
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physic…