Molecular Property Prediction on FreeSolv (Custom Metrics)
2.43Alpha (α)ChemBERTa
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| ChemBERTaKernel=Gaussian2025.10 | 2.43 | 1.01 | 1 | 1 | 1.663 | |
| SELFormerKernel=Gaussian2025.10 | 2.17 | 1.07 | 1.01 | 1 | 2.095 | |
| ECFP6Kernel=Gaussian2025.10 | 1.97 | 1 | 1 | 1 | 1.219 | |
| ECFP4Kernel=Gaussian2025.10 | 1.88 | 1 | 1 | 1 | 1.346 | |
| GROVERbaseKernel=Gaussian2025.10 | 1.82 | 1.95 | 1.13 | 1 | 0.928 | |
| GROVERlargeKernel=Gaussian2025.10 | 1.77 | 1.93 | 1.12 | 1 | 0.94 | |
| GROVERbaseKernel=Laplacian2025.10 | 1.73 | 1 | 1 | 1 | 1.115 | |
| GROVERlargeKernel=Laplacian2025.10 | 1.71 | 1 | 1 | 1 | 1.085 | |
| SELFIES-TEDKernel=Laplacian2025.10 | 1.69 | 1 | 1 | 1 | 0.948 | |
| SELFIES-TEDKernel=Gaussian2025.10 | 1.59 | 4.53 | 1.34 | 1.01 | 0.807 | |
| ECFP4Kernel=Laplacian2025.10 | 1.21 | 1.96 | 1.07 | 1 | 1.315 | |
| MLT-BERTKernel=Gaussian2025.10 | 1.16 | 60.79 | 4.29 | 1.31 | 1.431 | |
| SELFormerKernel=Laplacian2025.10 | 1.11 | 2.89 | 1.15 | 1 | 1.961 | |
| MLT-BERTKernel=Laplacian2025.10 | 1.09 | 5.51 | 1.32 | 1 | 1.531 | |
| ChemBERTaKernel=Laplacian2025.10 | 1.08 | 4.36 | 1.26 | 1 | 1.546 | |
| ECFP4Kernel=Dice2025.10 | 1.01 | 103.85 | 6.51 | 1.59 | 1.23 | |
| ECFP6Kernel=Laplacian2025.10 | 0.94 | 6.58 | 1.33 | 1 | 1.188 | |
| ECFP6Kernel=Dice2025.10 | 0.9 | 141.04 | 7.63 | 1.63 | 1.159 | |
| ECFP4Kernel=Tanimoto2025.10 | 0.74 | 217.39 | 10.91 | 1.86 | 1.109 | |
| ECFP6Kernel=Tanimoto2025.10 | 0.67 | 266.31 | 13.05 | 1.95 | 1.133 |