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ResearchFormerly WizWand

Molecular Property Classification on ClinTox (scaffold)

0.864ROC-AUCHi-GMAE-G
0.5520.6330.7140.795Nov 2, 2023Mar 21, 2024Aug 9, 2024Dec 28, 2024May 17, 2025Oct 5, 2025Feb 23, 2026
Updated 7mo ago

Evaluation results

MethodLinks
Hi-GMAE-GPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.864
Hi-GMAE-FPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.856
RGCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.85
GraSPNet2026.020.841
GraphMAEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.823
SimSGT2026.020.82
JOAOPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.813
UnifiedMolPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.813
MGSSL2026.020.807
GraphMAE2026.020.805
APTBase Model=Mole-BERT2023.110.799
JOAO2026.020.796
GraphMVP2023.110.791
GraphMVPPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.791
Mole-BERT2023.110.789
Mole-BERTPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.789
GraphMAE22026.020.788
GraphMAE2Pre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.788
ADGCL2026.020.785
APTBase Model=EdgePred2023.110.779
G-Motif2023.110.777
GraphCL2023.110.775
Attr mask2026.020.775
AD-GCL2023.110.772
Mole-BERT2026.020.772
MGSSL2023.110.771
TMCL2023.110.77
GraphLOG2026.020.769
GraphLogPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.767
AD-GCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.766
GraphMAE2023.110.765
GraphCLPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.76
GraphLoG2023.110.757
TMCLMode=w/o Ltri2023.110.756
SimGRACE2023.110.755
GraphCL2026.020.755
SimGRACEPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.755
InfoGraph2023.110.754
MAM2023.110.751
MAMEncoder=vanilla VQ-VAE2023.110.742
ContextPred2023.110.74
AttrMask2023.110.735
AttrMaskingPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.718
Infomax2026.020.712
CP2026.020.702
MAE2026.020.701
InfomaxPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.699
GMTPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.675
JOAO2023.110.666
ContextPredPre-training status=Pre-trained, Pre-training dataset=ZINC15, Evaluation protocol=Fine-tuning, Split type=Scaffold-split2024.050.659
GCNPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.658
BGRL2026.020.655
GraphGPSPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.644
Hi-GMAE-GPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.644
EdgePred2023.110.641
3D InfoMax2023.110.627
No Pre-train2026.020.626
SAGPoolPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.62
TMCLMode=w/o Lcon2023.110.611
G-Contextual2023.110.606
S2GAE2026.020.596
GATPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.585
No pretrain2023.110.584
GPT-GNN2023.110.583
Hi-GMAE-FPre-training status=None, Pre-training dataset=N/A, Evaluation protocol=Supervised Learning, Split type=Scaffold-split2024.050.564