Table 2 Performance of the six classification models on the training of AtomPairs2D descriptors with S10FoldCV with mean and standard deviation
Descriptors | Model | A | SE | SP | P | F1 |
|---|---|---|---|---|---|---|
|  | LR | 0.81 ± 0.01 | 0.79 ± 0.03 | 0.82 ± 0.03 | 0.79 ± 0.02 | 0.79 ± 0.02 |
AtomPairs2D | DTC | 0.85 ± 0.01 | 0.85 ± 0.02 | 0.85 ± 0.02 | 0.83 ± 0.02 | 0.84 ± 0.02 |
AP2D | RFC | 0.91 ± 0.01 | 0.89 ± 0.02 | 0.94 ± 0.01 | 0.92 ± 0.01 | 0.90 ± 0.01 |
118 features | SVC | 0.69 ± 0.03 | 0.55 ± 0.05 | 0.81 ± 0.03 | 0.71 ± 0.04 | 0.62 ± 0.04 |
|  | GBC | 0.85 ± 0.02 | 0.79 ± 0.02 | 0.90 ± 0.03 | 0.87 ± 0.03 | 0.83 ± 0.02 |
|  | XGBC | 0.91 ± 0.01 | 0.90 ± 0.01 | 0.92 ± 0.02 | 0.91 ± 0.02 | 0.91 ± 0.01 |