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1708.04987
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ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
16 August 2017
Justin S. Smith
Olexandr Isayev
A. Roitberg
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Papers citing
"ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules"
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Title
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment
John E. Herr
Kun Yao
R. McIntyre
David W Toth
John A. Parkhill
18
63
0
19 Dec 2017
1
