Classification on MoleculeNet random scaffold
95.3BBBPChemRL-GEM
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| ChemRL-GEM2021.06 | 95.3 | 92.5 | 97.7 | 66.3 | 84.9 | 74.2 | 85.2 | — | |
| GROVERSize=large2021.06 | 94 | 89.4 | 94.4 | 65.8 | 83.1 | 73.7 | 83.4 | — | |
| GROVERSize=base2021.06 | 93.6 | 87.8 | 92.5 | 65.6 | 81.9 | 72.3 | 82.3 | — | |
| D-MPNN2021.06 | 91.9 | 85.2 | 89.7 | 63.2 | 82.6 | 71.8 | 80.7 | — | |
| PretrainGNN2021.06 | 91.5 | 85.1 | 76.2 | 61.4 | 81.1 | 71.4 | 77.8 | — | |
| N-Gram_XGB2021.06 | 91.2 | 87.6 | 85.5 | 63.2 | 76.9 | — | — | — | |
| AttentiveFP2021.06 | 90.8 | 86.3 | 93.3 | 60.5 | 80.7 | 57.9 | 78.3 | — | |
| AGBTCategory=NLPs2024.07 | 76.3 | — | — | — | — | — | — | — | |
| ChemBERTa-2Category=NLPs2024.07 | 74.2 | 79.9 | 60.1 | — | — | — | — | — | |
| SMILES TransformerCategory=NLPs2024.07 | 70.4 | 70.1 | — | — | — | — | — | 72.9 | |
| ChemBERTaCategory=NLPs2024.07 | 64.3 | — | 73.3 | — | — | — | — | 62.2 |