Regression on MoleculeNet Lipophilicity (test)
0.603RMSE3D molecular representation
Evaluation Results
| Method | Links | |
|---|---|---|
| 3D molecular representationModel=Uni-Mol2026.05 | 0.603 | |
| GNNModel=D-MPNN2026.05 | 0.683 | |
| Graph attentionModel=AttentiveFP2026.05 | 0.721 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 0.744 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 0.758 | |
| S-CGIBDomain Adaptation=true2024.12 | 0.762 | |
| SimSGT2024.12 | 0.771 | |
| DARModel=Qwen3-4B2026.05 | 0.776 | |
| GCNEvaluation Protocol=Fine-tuned2022.09 | 0.7806 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 0.798 | |
| S-CGIBDomain Adaptation=false2024.12 | 0.803 | |
| SFTModel=Qwen3-4B2026.05 | 0.82 | |
| MSEModel=Qwen3-4B2026.05 | 0.822 | |
| GROVE2024.12 | 0.823 | |
| MICRO-Graph2024.12 | 0.851 | |
| GraphLoG2024.12 | 0.932 | |
| Value HeadModel=Qwen3-4B2026.05 | 0.946 | |
| RFEvaluation Protocol=Fine-tuned2022.09 | 0.9621 | |
| Infomax2024.12 | 0.97 | |
| AttrMasking2024.12 | 0.982 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 0.986 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 0.987 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 1.009 | |
| Molecular LLMModel=LlaSMol2026.05 | 1.01 | |
| GraphCL2024.12 | 1.014 | |
| ContextPred2024.12 | 1.053 | |
| EdgePred2024.12 | 1.085 | |
| MoAMa2024.12 | 1.085 | |
| JOAO2024.12 | 1.093 | |
| MGSSL2024.12 | 1.106 | |
| JOAOv22024.12 | 1.116 | |
| D-MPNNEvaluation Protocol=Fine-tuned2022.09 | 1.212 | |
| ICLModel=Qwen3-4B2026.05 | 1.284 | |
| GraphFP2024.12 | 1.371 | |
| ICLModel=Qwen3-30B-A3B2026.05 | 1.427 | |
| Molecular instructionModel=Mol-Instructions2026.05 | 1.691 | |
| Chemical LLMModel=ChemLLM2026.05 | 1.797 |