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ResearchFormerly WizWand

Molecular Property Prediction on ToxCast (test)

68.5ROC-AUCSUPTsoft
54.4658.10561.7565.395Oct 3, 2021Feb 24, 2022Jul 18, 2022Dec 10, 2022May 3, 2023Sep 24, 2023Feb 16, 2024
Updated 5mo ago

Evaluation results

MethodLinks
SUPTsoftPre-training Strategy=ContextPred2024.0268.5
SUPThardPre-training Strategy=ContextPred2024.0268.4
GPFPre-training Strategy=ContextPred2022.0967.92
GPF-plusPre-training Strategy=ContextPred2024.0267.72
GPFPre-training Strategy=ContextPred2024.0267.68
GPF-plusPre-training Strategy=ContextPred2022.0967.58
SUPTsoftPre-training Strategy=AttrMasking2024.0267.02
GIT-MolInput Modality=Graph + SMILES2023.0866.8
SUPThardPre-training Strategy=AttrMasking2024.0266.79
SUPTsoftPre-training Strategy=EdgePred2024.0266.65
GPF-plusPre-training Strategy=AttrMasking2022.0966.58
SUPTsoftPre-training Strategy=Infomax2024.0266.53
GPF-plusPre-training Strategy=AttrMasking2024.0266.53
SUPThardPre-training Strategy=Infomax2024.0266.48
SUPThardPre-training Strategy=EdgePred2024.0266.44
FTPre-training Strategy=ContextPred2022.0966.39
FTPre-training Strategy=ContextPred2024.0266.39
GPF-plusPre-training Strategy=Infomax2022.0966.35
GPFPre-training Strategy=AttrMasking2022.0966.32
FTPre-training Strategy=EdgePred2022.0966.29
FTPre-training Strategy=EdgePred2024.0266.29
GPFPre-training Strategy=Infomax2022.0966.1
GPFPre-training Strategy=AttrMasking2024.0266.09
GPFPre-training Strategy=Infomax2024.0265.96
GPF-plusPre-training Strategy=EdgePred2022.0965.94
GPF-plusPre-training Strategy=Infomax2024.0265.83
GPFPre-training Strategy=EdgePred2024.0265.7
GPF-plusPre-training Strategy=EdgePred2024.0265.66
GPFPre-training Strategy=EdgePred2022.0965.65
FTPre-training Strategy=AttrMasking2022.0965.34
FTPre-training Strategy=AttrMasking2024.0265.34
GIT-MolInput Modality=Graph2023.0865.3
FTPre-training Strategy=Infomax2022.0965.16
FTPre-training Strategy=Infomax2024.0265.16
GPPT (w/o ol)Pre-training Strategy=EdgePred2022.0964.86
GPPTw/o olPre-training Strategy=EdgePred2024.0264.86
Mole-BERT2023.0864.3
MGSSL (BFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.1064.1
MGSSL (DFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.1063.8
GCCBackbone=GIN, Evaluation Protocol=Fine-tuning2021.1063.5
SUPTsoftPre-training Strategy=GCL2024.0263.42
GroverBackbone=GIN, Evaluation Protocol=Fine-tuning2021.1063.4
MoMu2023.0863.4
SUPThardPre-training Strategy=GCL2024.0263.35
No pretrainBackbone=GIN, Evaluation Protocol=Fine-tuning2021.1063.3
Attribute maskingBackbone=GIN, Evaluation Protocol=Fine-tuning2021.1063.3
GPT-GNNBackbone=GIN, Evaluation Protocol=Fine-tuning2021.1063.1
GraphMVP2023.0863.1
GraphCL2023.0863
InfomaxBackbone=GIN, Evaluation Protocol=Fine-tuning2021.1062.8
GPF-plusPre-training Strategy=GCL2022.0962.76
GPFPre-training Strategy=GCL2022.0962.7
FTPre-training Strategy=GCL2022.0962.54
FTPre-training Strategy=GCL2024.0262.54
GIT-MolInput Modality=SMILES2023.0862.1
GPF-plusPre-training Strategy=GCL2024.0261.47
GPFPre-training Strategy=GCL2024.0260.73
GraphPromptPre-training Strategy=EdgePred2022.0960.54
GraphPromptPre-training Strategy=EdgePred2024.0260.54
GPPTPre-training Strategy=EdgePred2022.0960.34
GPPTPre-training Strategy=EdgePred2024.0260.34
KV-PLM2023.0855