Regression on MoleculeNet BACE (test)
1.047RMSEMolFormer
Evaluation Results
| Method | Links | |
|---|---|---|
| MolFormerFine-tuned=true2022.11 | 1.047 | |
| SPMMPre-training=true, Fine-tuned=true2022.11 | 1.096 | |
| Chem-GMNetPre-training strategy=MLM, Pre-training size=10M2026.05 | 1.103 | |
| RFEvaluation Protocol=Fine-tuned2022.09 | 1.3178 | |
| N-GramRFFine-tuned=true2022.11 | 1.318 | |
| Random ForestPre-training strategy=None2026.05 | 1.318 | |
| Chem-GMNetPre-training strategy=scratch, k=82026.05 | 1.35 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 1.363 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=77M2026.05 | 1.363 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 1.417 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=10M2026.05 | 1.417 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 1.451 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=5M2026.05 | 1.451 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 1.477 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=5M2026.05 | 1.477 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 1.509 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=77M2026.05 | 1.509 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 1.611 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=10M2026.05 | 1.611 | |
| GCNEvaluation Protocol=Fine-tuned2022.09 | 1.645 | |
| GCNPre-training strategy=None2026.05 | 1.645 | |
| SPMM (w/o pre-train)Pre-training=false, Fine-tuned=true2022.11 | 1.675 | |
| D-MPNNEvaluation Protocol=Fine-tuned2022.09 | 2.253 | |
| D-MPNNFine-tuned=true2022.11 | 2.253 | |
| D-MPNN (Chemprop)Pre-training strategy=None2026.05 | 2.253 |