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ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules

16 August 2017

Papers citing "ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules"

3 / 3 papers shown

Title
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 147 19 0 14 Mar 2024
Metadynamics for Training Neural Network Model Chemistries: a Competitive AssessmentJournal of Chemical Physics (JCP), 2017 John E. Herr Kun Yao R. McIntyre David W Toth John A. Parkhill 113 65 0 19 Dec 2017
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 247 290 0 29 Sep 2017