Molecular Property Prediction on ToxCast (scaffold)
66.5ROC-AUCGIN
Evaluation Results
| Method | Links | |
|---|---|---|
| GINGraph-level pre-training=Supervised, Node-level pre-training=EdgePred2019.05 | 66.5 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Context Prediction2019.05 | 65.7 | |
| GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 65.6 | |
| GraSPNet2026.02 | 65.5 | |
| GraphMAE22026.02 | 65.4 | |
| Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 65.3 | |
| SimSGT2026.02 | 65.2 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Attribute Masking2019.05 | 65.1 | |
| APTBase Model=Mole-BERT2023.11 | 65 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Infomax2019.05 | 64.9 | |
| GraphMAE2026.02 | 64.8 | |
| GATPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 64.6 | |
| Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 64.5 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=None2019.05 | 64.4 | |
| APTBase Model=EdgePred2023.11 | 64.3 | |
| Mole-BERTPre-training strategy=Mole-BERT2023.11 | 64.3 | |
| Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 64.3 | |
| GINGraph-level pre-training=None, Node-level pre-training=Attribute Masking2019.05 | 64.2 | |
| AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 64.2 | |
| GINGraph-level pre-training=None, Node-level pre-training=EdgePred2019.05 | 64.1 | |
| EdgePredPre-training strategy=EdgePred2023.11 | 64.1 | |
| MGSSL2026.02 | 64.1 | |
| GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 64.1 | |
| GINGraph-level pre-training=None, Node-level pre-training=Context Prediction2019.05 | 63.9 | |
| MAMPre-training strategy=MAM2023.11 | 63.9 | |
| JOAO2026.02 | 63.9 | |
| ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 63.9 | |
| Mole-BERT2026.02 | 63.7 | |
| GraphMAEPre-training strategy=GraphMAE2023.11 | 63.6 | |
| GraphLOG2026.02 | 63.6 | |
| 3D InfoMaxPre-training strategy=3D InfoMax2023.11 | 63.5 | |
| CP2026.02 | 63.5 | |
| GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 63.5 | |
| GINGraph-level pre-training=None, Node-level pre-training=None2019.05 | 63.4 | |
| GraphLoGPre-training strategy=GraphLoG2023.11 | 63.4 | |
| AD-GCLPre-training strategy=AD-GCL2023.11 | 63.4 | |
| MGSSLPre-training strategy=MGSSL2023.11 | 63.3 | |
| AttrMaskPre-training strategy=AttrMask2023.11 | 63.3 | |
| Attr mask2026.02 | 63.3 | |
| GCNPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 63.3 | |
| UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 63.3 | |
| TMCLPre-training strategy=TMCL2023.11 | 63.2 | |
| GraphMVPPre-training strategy=GraphMVP2023.11 | 63.1 | |
| MAMEncoder=vanilla VQ-VAE2023.11 | 63.1 | |
| GraphCL2026.02 | 63.1 | |
| GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 63.1 | |
| Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 63.1 | |
| AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 63.1 | |
| GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 63.1 | |
| RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 63.1 | |
| GraphCLPre-training strategy=GraphCL2023.11 | 63 | |
| ADGCL2026.02 | 63 | |
| JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 62.9 | |
| G-ContextualPre-training strategy=G-Contextual2023.11 | 62.8 | |
| JOAOPre-training strategy=JOAO2023.11 | 62.8 | |
| GINGraph-level pre-training=None, Node-level pre-training=Infomax2019.05 | 62.7 | |
| InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 62.7 | |
| ContextPredPre-training strategy=ContextPred2023.11 | 62.6 | |
| SimGRACEPre-training strategy=SimGRACE2023.11 | 62.6 | |
| SimGRACEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 62.6 | |
| GPT-GNNPre-training strategy=GPT-GNN2023.11 | 62.5 | |
| TMCLMode=w/o Ltri2023.11 | 62.4 | |
| No Pre-train2026.02 | 62.4 | |
| GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.05 | 62.4 | |
| G-MotifPre-training strategy=G-Motif2023.11 | 62.3 | |
| Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 62.2 | |
| BGRL2026.02 | 62.1 | |
| MAE2026.02 | 62 | |
| InfoGraphPre-training strategy=InfoGraph2023.11 | 61.8 | |
| TMCLMode=w/o Lcon2023.11 | 61.8 | |
| Infomax2026.02 | 61.8 | |
| No pretrainPre-training strategy=No pre-train (scratch)2023.11 | 61.7 | |
| GMTPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 61.6 | |
| SAGPoolPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.05 | 61.4 | |
| S2GAE2026.02 | 58.7 |