Molecular Property Prediction on Tox21 (test)
0.809ROC-AUCSUPTsoft
Evaluation Results
| Method | Links | |
|---|---|---|
| SUPTsoftPre-training Strategy=EdgePred2024.02 | 0.809 | |
| SUPThardPre-training Strategy=EdgePred2024.02 | 0.8076 | |
| SUPTsoftPre-training Strategy=ContextPred2024.02 | 0.8012 | |
| GPF-plusPre-training Strategy=ContextPred2022.09 | 0.8005 | |
| GPF-plusPre-training Strategy=EdgePred2022.09 | 0.8004 | |
| SUPThardPre-training Strategy=ContextPred2024.02 | 0.8 | |
| GPFPre-training Strategy=ContextPred2022.09 | 0.7999 | |
| GPF-plusPre-training Strategy=ContextPred2024.02 | 0.7995 | |
| GPF-plusPre-training Strategy=EdgePred2024.02 | 0.7991 | |
| GPFPre-training Strategy=ContextPred2024.02 | 0.799 | |
| GPFPre-training Strategy=EdgePred2022.09 | 0.7974 | |
| SUPTsoftPre-training Strategy=AttrMasking2024.02 | 0.7973 | |
| GPFPre-training Strategy=EdgePred2024.02 | 0.7969 | |
| SUPThardPre-training Strategy=AttrMasking2024.02 | 0.795 | |
| SUPThardPre-training Strategy=Infomax2024.02 | 0.7914 | |
| GPF-plusPre-training Strategy=Infomax2022.09 | 0.7913 | |
| GPFPre-training Strategy=Infomax2022.09 | 0.7909 | |
| GPFPre-training Strategy=AttrMasking2022.09 | 0.7904 | |
| SUPTsoftPre-training Strategy=Infomax2024.02 | 0.7898 | |
| GPPT (w/o ol)Pre-training Strategy=EdgePred2022.09 | 0.7891 | |
| GPPTw/o olPre-training Strategy=EdgePred2024.02 | 0.7891 | |
| GPF-plusPre-training Strategy=AttrMasking2022.09 | 0.7887 | |
| GPF-plusPre-training Strategy=AttrMasking2024.02 | 0.7883 | |
| FTPre-training Strategy=EdgePred2022.09 | 0.7867 | |
| FTPre-training Strategy=EdgePred2024.02 | 0.7867 | |
| GPFPre-training Strategy=AttrMasking2024.02 | 0.7866 | |
| FTPre-training Strategy=Infomax2022.09 | 0.7857 | |
| FTPre-training Strategy=Infomax2024.02 | 0.7857 | |
| GPF-plusPre-training Strategy=Infomax2024.02 | 0.785 | |
| FTPre-training Strategy=ContextPred2022.09 | 0.7829 | |
| FTPre-training Strategy=ContextPred2024.02 | 0.7829 | |
| FTPre-training Strategy=AttrMasking2022.09 | 0.7828 | |
| FTPre-training Strategy=AttrMasking2024.02 | 0.7828 | |
| GPFPre-training Strategy=Infomax2024.02 | 0.7813 | |
| MoleBERT+GFSEBackbone=MoleBERT, Structural Encoding=GFSE, Training=Pre-trained2025.04 | 0.78 | |
| MoleBERT+RWSEBackbone=MoleBERT, Structural Encoding=RWSE, Training=Pre-trained2025.04 | 0.778 | |
| GINE+LapPEBackbone=GINE, Structural Encoding=LapPE, Training=from-scratch2025.04 | 0.776 | |
| Attribute maskingBackbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.772 | |
| Mole-BERT2023.08 | 0.768 | |
| SSPProtocol=Baseline2025.04 | 0.768 | |
| MoleBERTBackbone=MoleBERT, Training=Pre-trained2025.04 | 0.768 | |
| GCCBackbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.766 | |
| MGSSL (BFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.765 | |
| MGSSL (DFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.764 | |
| GroverBackbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.763 | |
| GPS+GFSEBackbone=GPS, Structural Encoding=GFSE, Training=from-scratch2025.04 | 0.763 | |
| GraphMAE+RWSEBackbone=GraphMAE, Structural Encoding=RWSE, Training=Pre-trained2025.04 | 0.763 | |
| InfomaxBackbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.762 | |
| GPT-GNNBackbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.761 | |
| GIT-MolInput Modality=Graph + SMILES2023.08 | 0.759 | |
| GraphMAE+GFSEBackbone=GraphMAE, Structural Encoding=GFSE, Training=Pre-trained2025.04 | 0.759 | |
| GraphCLProtocol=Baseline2025.04 | 0.757 | |
| MoMu2023.08 | 0.756 | |
| GINE+GFSEBackbone=GINE, Structural Encoding=GFSE, Training=from-scratch2025.04 | 0.755 | |
| GIT-MolInput Modality=Graph2023.08 | 0.754 | |
| GraphLoGProtocol=Baseline2025.04 | 0.754 | |
| GraphMAEBackbone=GraphMAE, Training=Pre-trained2025.04 | 0.754 | |
| GINE+RWSEBackbone=GINE, Structural Encoding=RWSE, Training=from-scratch2025.04 | 0.753 | |
| GraphCL2023.08 | 0.751 | |
| GPS+GPSEBackbone=GPS, Structural Encoding=GPSE, Training=from-scratch2025.04 | 0.751 | |
| GraphMVP2023.08 | 0.749 | |
| GINE+GPSEBackbone=GINE, Structural Encoding=GPSE, Training=from-scratch2025.04 | 0.749 | |
| GPS+LapPEBackbone=GPS, Structural Encoding=LapPE, Training=from-scratch2025.04 | 0.748 | |
| GPS+RWSEBackbone=GPS, Structural Encoding=RWSE, Training=from-scratch2025.04 | 0.746 | |
| GINEBackbone=GINE, Training=from-scratch2025.04 | 0.745 | |
| No pretrainBackbone=GIN, Evaluation Protocol=Fine-tuning2021.10 | 0.743 | |
| GIT-MolInput Modality=SMILES2023.08 | 0.739 | |
| GPSBackbone=GPS, Training=from-scratch2025.04 | 0.739 | |
| GPFPre-training Strategy=GCL2022.09 | 0.7364 | |
| SUPThardPre-training Strategy=GCL2024.02 | 0.7344 | |
| SUPTsoftPre-training Strategy=GCL2024.02 | 0.734 | |
| FTPre-training Strategy=GCL2022.09 | 0.7335 | |
| GPF-plusPre-training Strategy=GCL2022.09 | 0.7335 | |
| FTPre-training Strategy=GCL2024.02 | 0.7335 | |
| GPF-plusPre-training Strategy=GCL2024.02 | 0.7306 | |
| GPFPre-training Strategy=GCL2024.02 | 0.7215 | |
| KV-PLM2023.08 | 0.721 | |
| GraphPromptPre-training Strategy=EdgePred2022.09 | 0.6809 | |
| GraphPromptPre-training Strategy=EdgePred2024.02 | 0.6809 | |
| GPPTPre-training Strategy=EdgePred2022.09 | 0.6641 | |
| GPPTPre-training Strategy=EdgePred2024.02 | 0.6641 |