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ResearchFormerly WizWand

Classification on BBBP

0.937ROC-AUCMolSight
0.5681120.6638810.759650.855419Jan 30, 2025Apr 17, 2025Jul 4, 2025Sep 20, 2025Dec 6, 2025Feb 22, 2026May 11, 2026
Updated 5mo ago

Evaluation results

MethodLinks
MolSightInput Modality=2D image, Training Curriculum=S62026.050.937
Uni-MolInput Modality=Molecular graph, uses ground-truth 3D conformers=true2026.050.82
GEDANDownstream model=MLP, Edit cost optimization=Learned2025.080.748
GMSMDownstream model=KNN, Epsilon constraint=ϵ = 02025.080.733
MOLEBLENDInput Modality=Molecular graph2026.050.73
GMSMDownstream model=MLP, Epsilon constraint=ϵ ≥ 02025.080.728
GMSMDownstream model=MLP, Epsilon constraint=ϵ = 02025.080.727
MoleculeSDEInput Modality=Molecular graph2026.050.718
AVERAGEEdit cost optimization=Learned (GEDAN)2025.080.714
GMSMDownstream model=RF, Epsilon constraint=ϵ = 02025.080.711
AVERAGEEpsilon constraint=ϵ = 0 (GMSM)2025.080.71
GEDANDownstream model=RF, Edit cost optimization=Learned2025.080.708
GEDANDownstream model=SVM, Edit cost optimization=Learned2025.080.705
GEDANDownstream model=KNN, Edit cost optimization=Learned2025.080.696
AVERAGEEpsilon constraint=ϵ ≥ 0 (GMSM)2025.080.696
GMSMDownstream model=KNN, Epsilon constraint=ϵ ≥ 02025.080.694
GMSMDownstream model=RF, Epsilon constraint=ϵ ≥ 02025.080.692
3D InfoMaxInput Modality=Molecular graph2026.050.691
GraphMVPInput Modality=Molecular graph2026.050.685
MOLINTERACTInput Modality=Molecular graph2026.050.685
GMSMDownstream model=SVM, Epsilon constraint=ϵ ≥ 02025.080.669
GMSMDownstream model=SVM, Epsilon constraint=ϵ = 02025.080.668
GEDANDownstream model=MLP, Edit cost optimization=Grid search2025.080.666
GEDANDownstream model=SVM, Edit cost optimization=Grid search2025.080.656
ReactEmbedProtein Model=ProtBERT, Molecular Model=MolFormer2025.010.6522
ReactEmbedProtein Model=ESM3, Molecular Model=MolFormer2025.010.6513
BaselineProtein Model=ESM3, Molecular Model=MolFormer2025.010.6492
BaselineProtein Model=GearNet, Molecular Model=MolFormer2025.010.6492
BaselineProtein Model=ProtBERT, Molecular Model=MolFormer2025.010.6492
ReactEmbedProtein Model=ProtBERT, Molecular Model=MolCLR2025.010.6486
ReactEmbedProtein Model=GearNet, Molecular Model=MolFormer2025.010.6424
AVERAGEEdit cost optimization=Grid search (GEDAN)2025.080.642
GEDANDownstream model=KNN, Edit cost optimization=Grid search2025.080.634
ReactEmbedProtein Model=ESM3, Molecular Model=MolCLR2025.010.6168
GEDANDownstream model=RF, Edit cost optimization=Grid search2025.080.612
ReactEmbedProtein Model=GearNet, Molecular Model=MolCLR2025.010.5936
BaselineProtein Model=ESM3, Molecular Model=MolCLR2025.010.5823
BaselineProtein Model=GearNet, Molecular Model=MolCLR2025.010.5823
BaselineProtein Model=ProtBERT, Molecular Model=MolCLR2025.010.5823