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Molecular Property Prediction on MoleculeNet BACE (scaffold)

89ROC-AUCMolCLR
74.33678.14381.9585.757May 29, 2019Aug 1, 2020Oct 6, 2021Dec 10, 2022Feb 14, 2024Apr 19, 2025Jun 24, 2026
Updated 4mo ago

Evaluation results

MethodLinks
MolCLR2023.0489
ChemBFN2024.0988.4
DumplingGNN2024.0988.2
RF2023.0886.7
MolBERT2023.0486.6
SVM2023.0886.2
Hu et al.2023.0885.9
Hu et al.2023.0485.9
MolXPT2024.0985.7
GEM2023.0485.6
Uni-Mol2024.0985.6
KPGT2023.0485.5
MPTr+CIPEBackbone=MPTr, Positional encoding=CIPE2026.0685.5
D-MPNN2023.0885.3
Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0585
GROVER_largeModel scale=large2024.0984.5
GINGraph-level pre-training=Supervised, Node-level pre-training=Context Prediction2019.0584.5
GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0583.5
GraphLoG2026.0683.5
SELFormer2023.0483.2
GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0583.1
GraphMAE2026.0683.1
GraSPNet2026.0282.9
GraphLOG2026.0282.8
Mole-BERT2026.0282.8
Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0582.6
GEM2024.0982.4
APTBase Model=Mole-BERT2023.1182.3
G2PT2026.0682.3
APTBase Model=EdgePred2023.1181.8
GraphMAE2026.0281.7
SimSGT2026.0281.5
GraphMVP-C2023.0481.2
MolCLR2024.0981.2
GraphMVP2024.0981
GraphMAE22026.0281
GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0581
D-MPNN2023.0480.9
D-MPNN2024.0980.9
Mole-BERT2023.1180.8
Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0580.8
GPSEaugmented2026.0680.8
MPTr+LapPEBackbone=MPTr, Positional encoding=LapPE2026.0680.8
SYN-FUSIONfusion_source=Hu et. al2023.0880.5
GINGraph-level pre-training=Supervised, Node-level pre-training=Attribute Masking2019.0580.3
UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0580.3
GINGraph-level pre-training=Supervised, Node-level pre-training=Infomax2019.0580.1
MPTr+CycleSEBackbone=MPTr, Positional encoding=CycleSE2026.0680.1
ChemBERTa-22023.0479.9
GINGraph-level pre-training=None, Node-level pre-training=EdgePred2019.0579.9
SSL pre-trainingPre-training strategy=SSL2026.0679.9
SYN-FUSIONfusion_source=MolCLR2023.0879.8
MGSSL2026.0279.7
GINGraph-level pre-training=None, Node-level pre-training=Context Prediction2019.0579.6
ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0579.6
MPTr+RWSEBackbone=MPTr, Positional encoding=RWSE2026.0679.5
GINGraph-level pre-training=None, Node-level pre-training=Attribute Masking2019.0579.3
G-Contextual2023.1179.3
GraphMVP2023.1179.3
AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0579.3
GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0579.3
CP2026.0279.2
MPTrBackbone=MPTr2026.0679.2
PretrainGNN2024.0979.1
GINGraph-level pre-training=Supervised, Node-level pre-training=EdgePred2019.0579.1
MAM2023.1178.9
ContextPred2023.1178.8
MGSSL2023.1178.8
GraphLoG2023.1178.6
3D InfoMax2023.1178.6
AttentiveFP2026.0678.4
Attr mask2026.0278.3
GraphCL2026.0278.3
GraphMAE2023.1178.2
MAMEncoder=vanilla VQ-VAE2023.1178.2
MolCLRbackbone=GIN2023.0877.9
N-Gram RFClassifier=Random Forest2024.0977.9
GPT-GNN2023.1177.9
AttrMask2023.1177.8
Attentive FP2024.0977.3
EdgePred2023.1177.3
JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0577.3
MAE2026.0277.2
JOAO2026.0277.2
GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0577
Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0577
GINGraph-level pre-training=Supervised, Node-level pre-training=None2019.0576.9
No Pre-train2026.0276.8
SchNet2023.0476.6
AD-GCL2023.1176.6
Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.0576.6
Infomax2026.0276.3
GINGraph-level pre-training=None, Node-level pre-training=Infomax2019.0575.9
InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.9
RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.7
AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.6
GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.0575.4
GraphCLPre-training strategy=GraphCL2026.0675.4
TMCL2023.1175.1
SimGRACE2023.1174.9