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Molecular Property Prediction on Tox21 scaffold split

79.5ROC-AUCMPTr+CIPE
67.64470.72273.876.878May 17, 2024Sep 22, 2024Jan 28, 2025Jun 5, 2025Oct 11, 2025Feb 16, 2026Jun 24, 2026
Updated 4mo ago

Evaluation results

MethodLinks
MPTr+CIPEBackbone=MPTr, Positional encoding=CIPE2026.0679.5
MPTr+HKSEBackbone=MPTr, Positional encoding=HKSE2026.0678.9
AttentiveFP2026.0678.1
MPTr+CycleSEBackbone=MPTr, Positional encoding=CycleSE2026.0678
MPTr+RWSEBackbone=MPTr, Positional encoding=RWSE2026.0677.8
MPTr+LapPEBackbone=MPTr, Positional encoding=LapPE2026.0677.7
MPTrBackbone=MPTr2026.0677.6
GPSEaugmented2026.0677.4
GraSPNet2026.0277.3
Attr mask2026.0277.2
Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0576.9
SimSGT2026.0276.8
Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0576.8
AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0576.7
SSL pre-trainingPre-training strategy=SSL2026.0676.7
Mole-BERT2026.0276.6
MGSSL2026.0276.5
Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0576.3
GraphMAE2026.0276
GraphLOG2026.0276
GraphMAE22026.0275.9
GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.9
BGRL2026.0275.8
ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.7
GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.7
GraphLoG2026.0675.7
MAE2026.0275.5
GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.5
GraphMAE2026.0675.5
GATPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0575.4
InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.3
RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.3
UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.2
JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575
G2PT2026.0675
GCNPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0574.9
AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0574.9
GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0574.9
Infomax2026.0274.6
GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0574.6
Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0574.6
ADGCL2026.0274.5
GraphCL2026.0274.5
SimGRACEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0574.4
CP2026.0274.3
JOAO2026.0274.1
Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0574.1
No Pre-train2026.0273.9
GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0573.9
GraphCLPre-training strategy=GraphCL2026.0673.9
GMTPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0572.3
SAGPoolPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0572.2
GraphGPS2026.0671.4
S2GAE2026.0269.6
JOAOv2Pre-training strategy=JOAOv22026.0668.2
InfoGraphPre-training strategy=InfoGraph2026.0668.1