Table 3. Performance Comparison with Baseline Methods on the Validation Seta.
| dataset | threshold | SiameseCHEM | MLP (ECFP6) | RF (SMILES) | RF (ECFP6) | SVM (SMILES) | SVM (ECFP6) |
|---|---|---|---|---|---|---|---|
| BACE1 | 5 | 0.77 | 0.73 | 0.20 | 0.60 | –0.13 | 0.09 |
| 7 | 0.55 | 0.44 | –0.10 | 0.11 | –0..9 | –0.06 | |
| CCR5 | 5 | 0.83 | 0.83 | 0.51 | 0.80 | –0.13 | 0.49 |
| 7 | 0.61 | 0.52 | 0.07 | 0.34 | –0.03 | –0.01 | |
| DRD2 | 5 | 0.78 | 0.23 | –0.10 | –0.13 | –0.04 | –0.03 |
| 7 | 0.56 | –0.01 | –0.12 | –0.08 | –0.02 | –0.11 | |
| EGFR | 5 | 0.67 | 0.71 | 0.41 | 0.67 | 0.25 | 0.52 |
| 7 | 0.38 | 0.022 | –0.06 | 0.06 | –0.04 | –0.06 | |
| NR1H2 | 5 | 0.74 | 0.60 | 0.14 | 0.55 | –0.15 | –0.05 |
| 7 | 0.43 | 0.04 | 0.0 | –0.10 | 0.0 | 0.0 |
a
MCCs averaged from the 10-fold stratified cross-validation.