Molecular Property Classification on ClinTox (scaffold)
0.864ROC-AUCHi-GMAE-G
Evaluation Results
| Method | Links | |
|---|---|---|
| Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.864 | |
| Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.856 | |
| RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.85 | |
| GraSPNet2026.02 | 0.841 | |
| GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.823 | |
| SimSGT2026.02 | 0.82 | |
| JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.813 | |
| UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.813 | |
| MGSSL2026.02 | 0.807 | |
| GraphMAE2026.02 | 0.805 | |
| APTBase Model=Mole-BERT2023.11 | 0.799 | |
| JOAO2026.02 | 0.796 | |
| GraphMVP2023.11 | 0.791 | |
| GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.791 | |
| Mole-BERT2023.11 | 0.789 | |
| Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.789 | |
| GraphMAE22026.02 | 0.788 | |
| GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.788 | |
| ADGCL2026.02 | 0.785 | |
| APTBase Model=EdgePred2023.11 | 0.779 | |
| G-Motif2023.11 | 0.777 | |
| GraphCL2023.11 | 0.775 | |
| Attr mask2026.02 | 0.775 | |
| AD-GCL2023.11 | 0.772 | |
| Mole-BERT2026.02 | 0.772 | |
| MGSSL2023.11 | 0.771 | |
| TMCL2023.11 | 0.77 | |
| GraphLOG2026.02 | 0.769 | |
| GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.767 | |
| AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.766 | |
| GraphMAE2023.11 | 0.765 | |
| GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.76 | |
| GraphLoG2023.11 | 0.757 | |
| TMCLMode=w/o Ltri2023.11 | 0.756 | |
| SimGRACE2023.11 | 0.755 | |
| GraphCL2026.02 | 0.755 | |
| SimGRACEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.755 | |
| InfoGraph2023.11 | 0.754 | |
| MAM2023.11 | 0.751 | |
| MAMEncoder=vanilla VQ-VAE2023.11 | 0.742 | |
| ContextPred2023.11 | 0.74 | |
| AttrMask2023.11 | 0.735 | |
| AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.718 | |
| Infomax2026.02 | 0.712 | |
| CP2026.02 | 0.702 | |
| MAE2026.02 | 0.701 | |
| InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.699 | |
| GMTPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.675 | |
| JOAO2023.11 | 0.666 | |
| ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 0.659 | |
| GCNPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.658 | |
| BGRL2026.02 | 0.655 | |
| GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.644 | |
| Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.644 | |
| EdgePred2023.11 | 0.641 | |
| 3D InfoMax2023.11 | 0.627 | |
| No Pre-train2026.02 | 0.626 | |
| SAGPoolPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.62 | |
| TMCLMode=w/o Lcon2023.11 | 0.611 | |
| G-Contextual2023.11 | 0.606 | |
| S2GAE2026.02 | 0.596 | |
| GATPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.585 | |
| No pretrain2023.11 | 0.584 | |
| GPT-GNN2023.11 | 0.583 | |
| Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 0.564 |