Classification on MoleculeNet BACE (test)
0.872ROC-AUCMolCHG
Evaluation Results
| Method | Links | |
|---|---|---|
| MolCHGMode=Fine-tuning2026.05 | 0.872 | |
| S-CGIBMode=Fine-tuning2026.05 | 0.8646 | |
| HiMolMode=Fine-tuning2026.05 | 0.8614 | |
| RFEvaluation Protocol=Fine-tuned2022.09 | 0.8507 | |
| MGSSLMode=Fine-tuning2026.05 | 0.8203 | |
| GCNEvaluation Protocol=Fine-tuned2022.09 | 0.818 | |
| MoAMaMode=Fine-tuning2026.05 | 0.8132 | |
| D-MPNNEvaluation Protocol=Fine-tuned2022.09 | 0.812 | |
| GROVERMode=Fine-tuning2026.05 | 0.8113 | |
| GraphFPMode=Fine-tuning2026.05 | 0.8028 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 0.799 | |
| SimSGTMode=Fine-tuning2026.05 | 0.7975 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 0.793 | |
| ContextPredMode=Fine-tuning2026.05 | 0.7839 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 0.783 | |
| InfomaxMode=Fine-tuning2026.05 | 0.778 | |
| GraphCLMode=Fine-tuning2026.05 | 0.778 | |
| GraphLoGMode=Fine-tuning2026.05 | 0.766 | |
| AttrMaskingMode=Fine-tuning2026.05 | 0.7595 | |
| JOAOMode=Fine-tuning2026.05 | 0.7494 | |
| JOAOv2Mode=Fine-tuning2026.05 | 0.7438 | |
| EdgePredMode=Fine-tuning2026.05 | 0.7429 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 0.735 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 0.734 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 0.729 | |
| MICRO-GraphMode=Fine-tuning2026.05 | 0.6357 |