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
| Date made available | May 20 2022 |
|---|---|
| Publisher | Constellation by Oak Ridge Leadership Computing Facility (OLCF) |