|  | Accuracy | Precision | Recall | F1 |
---|---|---|---|---|---|
Cyp450 | SVM | 58.19 ± 0.81 | 0.68 ± 0.01 | 0.77 ± 0.01 | 0.72 ± 0.01 |
 | RF | 54.38 ± 0.78 | 0.46 ± 0.01 | 0.79 ± 0.02 | 0.58 ± 0.01 |
 | AdaBoost | 48.13 ± 3.86 | 0.23 ± 0.09 | 0.83 ± 0.14 | 0.35 ± 0.07 |
 | XGBoost | 54.93 ± 0.78 | 0.59 ± 0.02 | 0.76 ± 0.01 | 0.66 ± 0.01 |
 | MLP | 57.31 ± 1.47 | 0.74 ± 0.02 | 0.75 ± 0.02 | 0.74 ± 0.01 |
 | MLP + mixup | 57.42 ± 0.46 | 0.65 ± 0.03 | 0.78 ± 0.02 | 0.71 ± 0.01 |
 | MLP + NS | 59.83 ± 0.41 | 0.70 ± 0.02 | 0.79 ± 0.01 | 0.74 ± 0.01 |
 | MLP + mixup + NS | 58.50 ± 0.48 | 0.65 ± 0.00 | 0.78 ± 0.01 | 0.71 ± 0.01 |
 | MLP + PLANS | 60.61 ± 1.00 | 0.77 ± 0.01 | 0.79 ± 0.01 | 0.78 ± 0.01 |
 | MLP + PLANS + mixup | 59.95 ± 1.41 | 0.72 ± 0.02 | 0.79 ± 0.01 | 0.75 ± 0.01 |
 | MLP + PLANS + balancing | 61.58 ± 0.87 | 0.75 ± 0.02 | 0.80 ± 0.02 | 0.78 ± 0.01 |
 | MLP + PLANS + balancing + mixup | 60.58 ± 1.38 | 0.73 ± 0.02 | 0.78 ± 0.02 | 0.76 ± 0.01 |
 |  | AP | F1 |
---|---|---|---|
Tox21 | MLP | 0.04 ± 0.01 | – |
 | MLP + mixup | 0.15 ± 0.07 | 0.01 ± 0.005 |
 | MLP + NS | 0.08 ± 0.01 | – |
 | MLP + mixup + NS | 0.14 ± 0.006 | 0.07 ± 0.03 |
 | MLP + PLANS | 0.23 ± 0.02 | 0.24 ± 0.03 |
 | MLP + PLANS + mixup | 0.16 ± 0.01 | 0.25 ± 0.01 |
 | MLP + PLANS + balancing | 0.23 ± 0.02 | 0.23 ± 0.05 |
 | MLP + PLANS + balancing + mixup | 0.16 ± 0.01 | 0.25 ± 0.02 |