Performance benchmark for materials interpolation.
Model | # Of valid mols (# of unique mols) | # Of all target-hitting mols w/o MW & DRD2 (# of unique mols.) | # Of all target-hitting mols (# of unique mols) | # Of each target-hitting mols | ||||||
---|---|---|---|---|---|---|---|---|---|---|
log P | TPSA | QED | HBA | HBD | MW | DRD2 | ||||
cRNN24 | 8475 (8475) | 3774 (3774) | 2948 (2948) | 6263 | 6459 | 6653 | 7627 | 8077 | 6897 | 7796 |
GCT23 | 8715 (8715) | 3480 (3436) | 2321 (2290) | 6289 | 6916 | 6693 | 7013 | 8200 | 5890 | 8114 |