SARS-CoV2 Docking Dataset for MLMol Language Model (50M)

Dataset · Fri May 20 04:00:00 EDT 2022

DOI:https://doi.org/10.13139/ORNLNCCS/1868526· OSTI ID:1868526

Tsaris, Aristeidis ^[1]; Gounley, John; Blanchard, Andrew

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1. ORNL-OLCF

This is a processed molecular dataset from this https://doi.ccs.ornl.gov/ui/doi/348 adding up to 50M molecules for the training and 486K molecules for the validation. Instructions on how to use/run/train this dataset can be found here: https://code.ornl.gov/candle/mlmol

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1868526
• Country of Publication: United States
• Language: English