Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learningJustin S. Smith, Adrián E. Roitberg|Nature Communications|2019Cited by 650
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJustin S. Smith, Adrián E. Roitberg|Scientific Data|2017Cited by 332
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for moleculesJustin S. Smith, Sergei Tretiak|Scientific Data|2020Cited by 271
Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potentialShuhao Zhang, Justin S. Smith, Benjamin Nebgen et al.|Nature Chemistry|2024Cited by 118