Molecular Property Prediction on HIV (scaffold split)
79.9ROC-AUCMPTr+CIPE
Evaluation Results
| Method | Links | |
|---|---|---|
| MPTr+CIPEBackbone=MPTr, Positional encoding=CIPE2026.06 | 79.9 | |
| MGSSL2026.02 | 79.5 | |
| GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 78.5 | |
| Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 78.5 | |
| GraphCLPre-training strategy=GraphCL2026.06 | 78.5 | |
| Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 78.2 | |
| GraSPNet2026.02 | 78 | |
| Attr mask2026.02 | 77.9 | |
| GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.8 | |
| GraphLoG2026.06 | 77.8 | |
| SimSGT2026.02 | 77.6 | |
| MPTr+HKSEBackbone=MPTr, Positional encoding=HKSE2026.06 | 77.6 | |
| UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.5 | |
| ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.3 | |
| RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.3 | |
| Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.3 | |
| SSL pre-trainingPre-training strategy=SSL2026.06 | 77.3 | |
| MPTr+CycleSEBackbone=MPTr, Positional encoding=CycleSE2026.06 | 77.3 | |
| AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.2 | |
| GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 77.2 | |
| GraphMAE2026.06 | 77.2 | |
| GPSEaugmented2026.06 | 77.2 | |
| BGRL2026.02 | 77.1 | |
| JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 76.7 | |
| Mole-BERT2026.02 | 76.5 | |
| No Pre-train2026.02 | 76.3 | |
| G2PT2026.06 | 76.3 | |
| JOAO2026.02 | 76.2 | |
| GraphMAE22026.02 | 76.1 | |
| GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 76.1 | |
| GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 76 | |
| Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 76 | |
| InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 76 | |
| GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 76 | |
| MPTr+LapPEBackbone=MPTr, Positional encoding=LapPE2026.06 | 76 | |
| ADGCL2026.02 | 75.9 | |
| GraphMAE2026.02 | 75.9 | |
| MPTrBackbone=MPTr2026.06 | 75.8 | |
| GCNPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 75.7 | |
| AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 75.7 | |
| AttentiveFP2026.06 | 75.7 | |
| MPTr+RWSEBackbone=MPTr, Positional encoding=RWSE2026.06 | 75.7 | |
| GraphCL2026.02 | 75.6 | |
| Infomax2026.02 | 75 | |
| SimGRACEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 75 | |
| CP2026.02 | 74.4 | |
| MAE2026.02 | 74.2 | |
| Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 74.1 | |
| GMTPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 73.1 | |
| GATPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 72.9 | |
| GraphLOG2026.02 | 72.5 | |
| InfoGraphPre-training strategy=InfoGraph2026.06 | 70.2 | |
| JOAOv2Pre-training strategy=JOAOv22026.06 | 68.4 | |
| S2GAE2026.02 | 68 | |
| SAGPoolPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 67 | |
| GraphGPS2026.06 | 66 |