Molecular Property Prediction on ClinTox scaffold split
0.984ROC-AUCMPTr+CIPE
Evaluation results
| Method | Links | |
|---|---|---|
| MPTr+CIPEBackbone=MPTr, Positional encoding=CIPE2026.06 | 0.984 | |
| MPTr+HKSEBackbone=MPTr, Positional encoding=HKSE2026.06 | 0.978 | |
| MPTrBackbone=MPTr2026.06 | 0.977 | |
| MPTr+RWSEBackbone=MPTr, Positional encoding=RWSE2026.06 | 0.977 | |
| MPTr+LapPEBackbone=MPTr, Positional encoding=LapPE2026.06 | 0.976 | |
| MPTr+CycleSEBackbone=MPTr, Positional encoding=CycleSE2026.06 | 0.976 | |
| AttentiveFP2026.06 | 0.847 | |
| GraphMAE2026.06 | 0.823 | |
| G2PT2026.06 | 0.821 | |
| GraphGPS2026.06 | 0.792 | |
| GPSEaugmented2026.06 | 0.788 | |
| GraphLoG2026.06 | 0.767 | |
| GraphCLPre-training strategy=GraphCL2026.06 | 0.76 | |
| SSL pre-trainingPre-training strategy=SSL2026.06 | 0.718 | |
| InfoGraphPre-training strategy=InfoGraph2026.06 | 0.663 | |
| JOAOv2Pre-training strategy=JOAOv22026.06 | 0.645 |