103 citations
2 papers
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…
physics.chem-ph2020★ 15 cited
Analytical Gradients for Molecular-Orbital-Based Machine Learning
Sebastian J. R. Lee, Tamara Husch, Feizhi Ding +1
Molecular-orbital-based machine learning (MOB-ML) enables the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. Here, we present the derivati…