Regression on MoleculeNet LIPO
0.645RMSETokenMol
Evaluation Results
| Method | Links | |
|---|---|---|
| TokenMol2025.12 | 0.645 | |
| ChemRL-GEMFine-tuned=true2022.11 | 0.66 | |
| LLM4SD2025.12 | 0.68 | |
| D-MPNNFine-tuned=true2022.11 | 0.683 | |
| SPMMPre-training=true, Fine-tuned=true2022.11 | 0.692 | |
| MoleculeSTM2025.12 | 0.6944 | |
| MolFormerFine-tuned=true2022.11 | 0.7 | |
| ChemATPBackbone=DeepSeek-V3.22025.12 | 0.7143 | |
| PretrainGNNFine-tuned=true2022.11 | 0.739 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=10M2026.05 | 0.744 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=5M2026.05 | 0.758 | |
| GCNPre-training strategy=None2026.05 | 0.781 | |
| ChemBERTa-2Fine-tuned=true2022.11 | 0.798 | |
| ChemBERTa-2Pre-training strategy=MTR, Pre-training size=77M2026.05 | 0.798 | |
| N-GramRFFine-tuned=true2022.11 | 0.812 | |
| GROVER_largeFine-tuned=true2022.11 | 0.823 | |
| Chem-GMNetPre-training strategy=MLM, Pre-training size=10M2026.05 | 0.932 | |
| Random ForestPre-training strategy=None2026.05 | 0.962 | |
| Chem-GMNetPre-training strategy=scratch, k=82026.05 | 0.968 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=5M2026.05 | 0.986 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=77M2026.05 | 0.987 | |
| SPMM (w/o pre-train)Pre-training=false, Fine-tuned=true2022.11 | 1.009 | |
| ChemBERTa-2Pre-training strategy=MLM, Pre-training size=10M2026.05 | 1.009 | |
| MolRAG2025.12 | 1.1251 | |
| CoTBackbone=DeepSeek-V3.2, Few-Shot=false2025.12 | 1.2098 | |
| D-MPNN (Chemprop)Pre-training strategy=None2026.05 | 1.212 | |
| CoT+FSBackbone=DeepSeek-V3.2, Few-Shot=true2025.12 | 1.2479 | |
| DABackbone=DeepSeek-V3.2, Few-Shot=false2025.12 | 1.3517 | |
| DA+FSBackbone=DeepSeek-V3.2, Few-Shot=true2025.12 | 1.4555 | |
| N-GramXGBFine-tuned=true2022.11 | 2.072 |