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ResearchFormerly WizWand

Molecular Property Prediction on Tox21 (test)

0.809ROC-AUCSUPTsoft
0.6583040.6974270.736550.775673Oct 3, 2021May 6, 2022Dec 7, 2022Jul 10, 2023Feb 10, 2024Sep 12, 2024Apr 15, 2025
Updated 5mo ago

Evaluation results

MethodLinks
SUPTsoftPre-training Strategy=EdgePred2024.020.809
SUPThardPre-training Strategy=EdgePred2024.020.8076
SUPTsoftPre-training Strategy=ContextPred2024.020.8012
GPF-plusPre-training Strategy=ContextPred2022.090.8005
GPF-plusPre-training Strategy=EdgePred2022.090.8004
SUPThardPre-training Strategy=ContextPred2024.020.8
GPFPre-training Strategy=ContextPred2022.090.7999
GPF-plusPre-training Strategy=ContextPred2024.020.7995
GPF-plusPre-training Strategy=EdgePred2024.020.7991
GPFPre-training Strategy=ContextPred2024.020.799
GPFPre-training Strategy=EdgePred2022.090.7974
SUPTsoftPre-training Strategy=AttrMasking2024.020.7973
GPFPre-training Strategy=EdgePred2024.020.7969
SUPThardPre-training Strategy=AttrMasking2024.020.795
SUPThardPre-training Strategy=Infomax2024.020.7914
GPF-plusPre-training Strategy=Infomax2022.090.7913
GPFPre-training Strategy=Infomax2022.090.7909
GPFPre-training Strategy=AttrMasking2022.090.7904
SUPTsoftPre-training Strategy=Infomax2024.020.7898
GPPT (w/o ol)Pre-training Strategy=EdgePred2022.090.7891
GPPTw/o olPre-training Strategy=EdgePred2024.020.7891
GPF-plusPre-training Strategy=AttrMasking2022.090.7887
GPF-plusPre-training Strategy=AttrMasking2024.020.7883
FTPre-training Strategy=EdgePred2022.090.7867
FTPre-training Strategy=EdgePred2024.020.7867
GPFPre-training Strategy=AttrMasking2024.020.7866
FTPre-training Strategy=Infomax2022.090.7857
FTPre-training Strategy=Infomax2024.020.7857
GPF-plusPre-training Strategy=Infomax2024.020.785
FTPre-training Strategy=ContextPred2022.090.7829
FTPre-training Strategy=ContextPred2024.020.7829
FTPre-training Strategy=AttrMasking2022.090.7828
FTPre-training Strategy=AttrMasking2024.020.7828
GPFPre-training Strategy=Infomax2024.020.7813
MoleBERT+GFSEBackbone=MoleBERT, Structural Encoding=GFSE, Training=Pre-trained2025.040.78
MoleBERT+RWSEBackbone=MoleBERT, Structural Encoding=RWSE, Training=Pre-trained2025.040.778
GINE+LapPEBackbone=GINE, Structural Encoding=LapPE, Training=from-scratch2025.040.776
Attribute maskingBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.772
Mole-BERT2023.080.768
SSPProtocol=Baseline2025.040.768
MoleBERTBackbone=MoleBERT, Training=Pre-trained2025.040.768
GCCBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.766
MGSSL (BFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.100.765
MGSSL (DFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.100.764
GroverBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.763
GPS+GFSEBackbone=GPS, Structural Encoding=GFSE, Training=from-scratch2025.040.763
GraphMAE+RWSEBackbone=GraphMAE, Structural Encoding=RWSE, Training=Pre-trained2025.040.763
InfomaxBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.762
GPT-GNNBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.761
GIT-MolInput Modality=Graph + SMILES2023.080.759
GraphMAE+GFSEBackbone=GraphMAE, Structural Encoding=GFSE, Training=Pre-trained2025.040.759
GraphCLProtocol=Baseline2025.040.757
MoMu2023.080.756
GINE+GFSEBackbone=GINE, Structural Encoding=GFSE, Training=from-scratch2025.040.755
GIT-MolInput Modality=Graph2023.080.754
GraphLoGProtocol=Baseline2025.040.754
GraphMAEBackbone=GraphMAE, Training=Pre-trained2025.040.754
GINE+RWSEBackbone=GINE, Structural Encoding=RWSE, Training=from-scratch2025.040.753
GraphCL2023.080.751
GPS+GPSEBackbone=GPS, Structural Encoding=GPSE, Training=from-scratch2025.040.751
GraphMVP2023.080.749
GINE+GPSEBackbone=GINE, Structural Encoding=GPSE, Training=from-scratch2025.040.749
GPS+LapPEBackbone=GPS, Structural Encoding=LapPE, Training=from-scratch2025.040.748
GPS+RWSEBackbone=GPS, Structural Encoding=RWSE, Training=from-scratch2025.040.746
GINEBackbone=GINE, Training=from-scratch2025.040.745
No pretrainBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.743
GIT-MolInput Modality=SMILES2023.080.739
GPSBackbone=GPS, Training=from-scratch2025.040.739
GPFPre-training Strategy=GCL2022.090.7364
SUPThardPre-training Strategy=GCL2024.020.7344
SUPTsoftPre-training Strategy=GCL2024.020.734
FTPre-training Strategy=GCL2022.090.7335
GPF-plusPre-training Strategy=GCL2022.090.7335
FTPre-training Strategy=GCL2024.020.7335
GPF-plusPre-training Strategy=GCL2024.020.7306
GPFPre-training Strategy=GCL2024.020.7215
KV-PLM2023.080.721
GraphPromptPre-training Strategy=EdgePred2022.090.6809
GraphPromptPre-training Strategy=EdgePred2024.020.6809
GPPTPre-training Strategy=EdgePred2022.090.6641
GPPTPre-training Strategy=EdgePred2024.020.6641