Molecular Property Classification on MoleculeNet ClinTox
99.5ROC-AUCChem-GMNet
Evaluation results
| Method | Links | |
|---|---|---|
| Chem-GMNetPre-training strategy=scratch, k=82026.05 | 99.5 | |
| Chem-GMNetPre-training strategy=MLM, Pre-training size=10M2026.05 | 98.3 | |
| MolXPTModel Category=Specialist2025.02 | 95.3 | |
| Uni-MolPre-training status=W. pre-training2026.02 | 91.9 | |
| SPMMPre-training=true, Fine-tuned=true2022.11 | 91.8 | |
| MolFormerFine-tuned=true2022.11 | 91.2 | |
| GCNPre-training strategy=None2026.05 | 90.7 | |
| D-MPNNFine-tuned=true2022.11 | 90.6 | |
| D-MPNNPre-training status=W/o. pre-training2026.02 | 90.6 | |
| D-MPNN (Chemprop)Pre-training strategy=None2026.05 | 90.6 | |
| ChemRL-GEMFine-tuned=true2022.11 | 90.1 | |
| MolCAModel Category=Specialist2025.02 | 89.5 | |
| N-GramXGBFine-tuned=true2022.11 | 87.5 | |
| Mol-LLM (w/o Graph)Model Category=Generalist2025.02 | 85 | |
| Attentive FPPre-training status=W/o. pre-training2026.02 | 84.7 | |
| BioT5+Model Category=Semi-Generalist, Training Task Group=Cls. & Trans., Official Checkpoint=true2025.02 | 83.7 | |
| Mol-LLMModel Category=Generalist2025.02 | 82.4 | |
| ChiDeKPre-training status=W/o. pre-training2026.02 | 79.2 | |
| GalacticaModel Category=Generalist2025.02 | 78.4 | |
| Random ForestPre-training strategy=None2026.05 | 78.3 | |
| LlaSMolModel Category=Generalist, Official Checkpoint=true2025.02 | 77.5 | |
| N-GramRFFine-tuned=true2022.11 | 77.5 | |
| SPMM (w/o pre-train)Pre-training=false, Fine-tuned=true2022.11 | 76.3 | |
| GROVER_largeFine-tuned=true2022.11 | 76.2 | |
| ChemBERTa-1Pre-training strategy=MLM2026.05 | 73.3 | |
| PretrainGNNFine-tuned=true2022.11 | 72.6 | |
| PretrainGNNPre-training status=W. pre-training2026.02 | 72.6 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=10M2026.05 | 60.1 | |
| ChemDFMModel Category=Generalist, Official Checkpoint=true2025.02 | 60 | |
| ChemBERTa-2Fine-tuned=true2022.11 | 56.3 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=77M2026.05 | 56.3 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=5M2026.05 | 55.2 | |
| 3D-MOLMModel Category=Generalist, Official Checkpoint=true2025.02 | 53.7 | |
| GPT-4Model Category=Generalist, Evaluation Setup=zero-shot2025.02 | 51.6 | |
| BioT5+Model Category=Semi-Generalist, Training Task Group=Reg. & React., Official Checkpoint=true2025.02 | 51 | |
| Mol-InstructionsModel Category=Semi-Generalist, Official Checkpoint=true2025.02 | 47.8 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=10M2026.05 | 34.9 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=5M2026.05 | 34.1 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=77M2026.05 | 23.9 |