876 citations · 876 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2021★ 876 cited
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng +4
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from…
physics.chem-ph2017
A Sobering Assessment of Small-Molecule Force Field Methods for Low Energy Conformer Predictions
Ilana Y. Kanal, John A. Keith, Geoffrey R. Hutchison
We have carried out a large scale computational investigation to assess the utility of common small-molecule force fields for computational screening of low energy conformers of ty…