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

    Aristeidis Tsaris | Oak Ridge National Laboratory
    John Gounley | Oak Ridge National Laboratory
    Andrew Blanchard | Oak Ridge National Laboratory
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Description

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

Funding Information

DOE Contract Number

DE-AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Details

DOI

https://doi.org/10.13139/ORNLNCCS/1868526

Release Date

May 20, 2022

Dataset

Dataset Type

ND Numeric Data

Cite This Dataset:

Tsaris, A., Gounley, J., Blanchard, A. (2022). SARS-CoV2 Docking Dataset for MLMol Language Model (50M). Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/1868526.

Acknowledgements

This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.