Molecular Representation Learning on MoleculeNet
1.223ESOLMoLeR
Evaluation Results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| MoLeRProbing protocol=Linear, Model Type=Joint2025.04 | 1.223 | 4.935 | 0.938 | 67.8 | 79.5 | 84.6 | 71.1 | 59.3 | 58.3 | 74.6 | |
| MolGPTProbing protocol=KNN, Model Type=Generative2025.04 | 1.232 | 3.075 | 0.987 | 68.4 | 71.9 | 94.2 | 66 | 56.9 | 61 | 70.5 | |
| Hyformer (no-joint)Probing protocol=Linear, Model Type=Predictive2025.04 | 1.256 | 2.64 | 0.894 | 68.4 | 73.6 | 98.8 | 73.4 | 61.2 | 58.8 | 75.9 | |
| HyformerProbing protocol=KNN, Model Type=Joint2025.04 | 1.26 | 3.999 | 0.902 | 69.5 | 78.4 | 93.8 | 71.2 | 59.3 | 64.1 | 71.8 | |
| MolGPTProbing protocol=Linear, Model Type=Generative2025.04 | 1.299 | 4.11 | 1.033 | 66.8 | 79.1 | 97.8 | 71.9 | 60.5 | 59.2 | 77.5 | |
| Uni-MolProbing protocol=Linear, Model Type=Predictive2025.04 | 1.35 | 2.503 | 1.002 | 65.5 | 66.3 | 74.3 | 70.1 | 59.9 | 58.1 | 73.6 | |
| Graph2SeqProbing protocol=KNN, Model Type=Joint2025.04 | 1.361 | 3.796 | 0.967 | 71 | 80.6 | 56.3 | 67.7 | 57.8 | 49.9 | 52.4 | |
| Hyformer (no-joint)Probing protocol=KNN, Model Type=Predictive2025.04 | 1.38 | 3.254 | 0.978 | 67.8 | 75.4 | 89 | 66.3 | 57.6 | 58.1 | 71.4 | |
| Graph2SeqProbing protocol=Linear, Model Type=Joint2025.04 | 1.498 | 3.486 | 0.89 | 66 | 76.7 | 72 | 71.2 | 60.4 | 50.5 | 57.1 | |
| HyformerProbing protocol=Linear, Model Type=Joint2025.04 | 1.527 | 4.294 | 0.887 | 68.5 | 77.2 | 99.5 | 72.4 | 60.7 | 60.8 | 74.7 | |
| Uni-MolProbing protocol=KNN, Model Type=Predictive2025.04 | 1.579 | 3.403 | 1.025 | 60 | 75.9 | 78 | 64.7 | 57.5 | 61 | 64.3 | |
| MoLeRProbing protocol=KNN, Model Type=Joint2025.04 | 1.802 | 4.061 | 1.096 | 59.4 | 72 | 71.2 | 64.9 | 53.3 | 57.3 | 67.3 | |
| RTProbing protocol=KNN, Model Type=Joint2025.04 | 2.411 | 4.734 | 1.242 | 59.3 | 56.1 | 59.4 | 50.8 | 52.2 | 51.2 | 54.1 | |
| RTProbing protocol=Linear, Model Type=Joint2025.04 | 2.51 | 4.515 | 1.158 | 54.7 | 63.1 | 57.3 | 50.5 | 52.8 | 54.5 | 65.6 |