Classification on BBBP
0.937ROC-AUCMolSight
Evaluation Results
| Method | Links | |
|---|---|---|
| MolSightInput Modality=2D image, Training Curriculum=S62026.05 | 0.937 | |
| Uni-MolInput Modality=Molecular graph, uses ground-truth 3D conformers=true2026.05 | 0.82 | |
| GEDANDownstream model=MLP, Edit cost optimization=Learned2025.08 | 0.748 | |
| GMSMDownstream model=KNN, Epsilon constraint=ϵ = 02025.08 | 0.733 | |
| MOLEBLENDInput Modality=Molecular graph2026.05 | 0.73 | |
| GMSMDownstream model=MLP, Epsilon constraint=ϵ ≥ 02025.08 | 0.728 | |
| GMSMDownstream model=MLP, Epsilon constraint=ϵ = 02025.08 | 0.727 | |
| MoleculeSDEInput Modality=Molecular graph2026.05 | 0.718 | |
| AVERAGEEdit cost optimization=Learned (GEDAN)2025.08 | 0.714 | |
| GMSMDownstream model=RF, Epsilon constraint=ϵ = 02025.08 | 0.711 | |
| AVERAGEEpsilon constraint=ϵ = 0 (GMSM)2025.08 | 0.71 | |
| GEDANDownstream model=RF, Edit cost optimization=Learned2025.08 | 0.708 | |
| GEDANDownstream model=SVM, Edit cost optimization=Learned2025.08 | 0.705 | |
| GEDANDownstream model=KNN, Edit cost optimization=Learned2025.08 | 0.696 | |
| AVERAGEEpsilon constraint=ϵ ≥ 0 (GMSM)2025.08 | 0.696 | |
| GMSMDownstream model=KNN, Epsilon constraint=ϵ ≥ 02025.08 | 0.694 | |
| GMSMDownstream model=RF, Epsilon constraint=ϵ ≥ 02025.08 | 0.692 | |
| 3D InfoMaxInput Modality=Molecular graph2026.05 | 0.691 | |
| GraphMVPInput Modality=Molecular graph2026.05 | 0.685 | |
| MOLINTERACTInput Modality=Molecular graph2026.05 | 0.685 | |
| GMSMDownstream model=SVM, Epsilon constraint=ϵ ≥ 02025.08 | 0.669 | |
| GMSMDownstream model=SVM, Epsilon constraint=ϵ = 02025.08 | 0.668 | |
| GEDANDownstream model=MLP, Edit cost optimization=Grid search2025.08 | 0.666 | |
| GEDANDownstream model=SVM, Edit cost optimization=Grid search2025.08 | 0.656 | |
| ReactEmbedProtein Model=ProtBERT, Molecular Model=MolFormer2025.01 | 0.6522 | |
| ReactEmbedProtein Model=ESM3, Molecular Model=MolFormer2025.01 | 0.6513 | |
| BaselineProtein Model=ESM3, Molecular Model=MolFormer2025.01 | 0.6492 | |
| BaselineProtein Model=GearNet, Molecular Model=MolFormer2025.01 | 0.6492 | |
| BaselineProtein Model=ProtBERT, Molecular Model=MolFormer2025.01 | 0.6492 | |
| ReactEmbedProtein Model=ProtBERT, Molecular Model=MolCLR2025.01 | 0.6486 | |
| ReactEmbedProtein Model=GearNet, Molecular Model=MolFormer2025.01 | 0.6424 | |
| AVERAGEEdit cost optimization=Grid search (GEDAN)2025.08 | 0.642 | |
| GEDANDownstream model=KNN, Edit cost optimization=Grid search2025.08 | 0.634 | |
| ReactEmbedProtein Model=ESM3, Molecular Model=MolCLR2025.01 | 0.6168 | |
| GEDANDownstream model=RF, Edit cost optimization=Grid search2025.08 | 0.612 | |
| ReactEmbedProtein Model=GearNet, Molecular Model=MolCLR2025.01 | 0.5936 | |
| BaselineProtein Model=ESM3, Molecular Model=MolCLR2025.01 | 0.5823 | |
| BaselineProtein Model=GearNet, Molecular Model=MolCLR2025.01 | 0.5823 | |
| BaselineProtein Model=ProtBERT, Molecular Model=MolCLR2025.01 | 0.5823 |