Molecular Property Classification on MoleculeNet BACE
88.4ROC AUCMolXPT
Evaluation Results
| Method | Links | |
|---|---|---|
| MolXPTModel Category=Specialist2025.02 | 88.4 | |
| MolFormerFine-tuned=true2022.11 | 86.3 | |
| Uni-MolPre-training status=W. pre-training2026.02 | 85.7 | |
| ChemRL-GEMFine-tuned=true2022.11 | 85.6 | |
| Random ForestPre-training strategy=None2026.05 | 85.1 | |
| SPMMPre-training=true, Fine-tuned=true2022.11 | 84.8 | |
| PretrainGNNFine-tuned=true2022.11 | 84.5 | |
| PretrainGNNPre-training status=W. pre-training2026.02 | 84.5 | |
| InstructMolModel Category=Specialist2025.02 | 82.1 | |
| GCNPre-training strategy=None2026.05 | 81.8 | |
| D-MPNN (Chemprop)Pre-training strategy=None2026.05 | 81.2 | |
| BioT5+Model Category=Semi-Generalist, Training Task Group=Cls. & Trans., Official Checkpoint=true2025.02 | 81.1 | |
| GROVER_largeFine-tuned=true2022.11 | 81 | |
| D-MPNNFine-tuned=true2022.11 | 80.9 | |
| D-MPNNPre-training status=W/o. pre-training2026.02 | 80.9 | |
| Mol-LLM (w/o Graph)Model Category=Generalist2025.02 | 80.8 | |
| Mol-LLMModel Category=Generalist2025.02 | 80.5 | |
| ChemBERTa-2Fine-tuned=true2022.11 | 79.9 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=77M2026.05 | 79.9 | |
| MolCAModel Category=Specialist2025.02 | 79.8 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=5M2026.05 | 79.3 | |
| N-GramXGBFine-tuned=true2022.11 | 79.1 | |
| SPMM (w/o pre-train)Pre-training=false, Fine-tuned=true2022.11 | 78.7 | |
| Attentive FPPre-training status=W/o. pre-training2026.02 | 78.4 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=10M2026.05 | 78.3 | |
| ChiDeKPre-training status=W/o. pre-training2026.02 | 78.1 | |
| N-GramRFFine-tuned=true2022.11 | 77.9 | |
| Chem-GMNetPre-training strategy=MLM, Pre-training size=10M2026.05 | 77.3 | |
| Chem-GMNetPre-training strategy=scratch, k=82026.05 | 74.5 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=77M2026.05 | 73.5 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=5M2026.05 | 73.4 | |
| GIMLETModel parameters=64M, Number of shots=502024.12 | 72.9 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=10M2026.05 | 72.9 | |
| GATModel parameters=1M, Learning paradigm=supervised2024.12 | 69.7 | |
| MorpherNumber of shots=502024.12 | 68.58 | |
| MoMu2024.12 | 66.56 | |
| BioT5+Model Category=Semi-Generalist, Training Task Group=Reg. & React., Official Checkpoint=true2025.02 | 65.5 | |
| MorpherNumber of shots=202024.12 | 65.13 | |
| GPT-4Model Category=Generalist, Evaluation Setup=zero-shot2025.02 | 62.5 | |
| MorpherNumber of shots=102024.12 | 62.31 | |
| ChemDFMModel Category=Generalist, Official Checkpoint=true2025.02 | 59.5 | |
| GalacticaModel Category=Generalist2025.02 | 58.4 | |
| GalacticaModel parameters=1.3B2024.12 | 56.48 | |
| 3D-MOLMModel Category=Generalist, Official Checkpoint=true2025.02 | 55.5 | |
| KVPLM2024.12 | 51.26 | |
| LlaSMolModel Category=Generalist, Official Checkpoint=true2025.02 | 46.7 | |
| Mol-InstructionsModel Category=Semi-Generalist, Official Checkpoint=true2025.02 | 41.7 |