Table 2.
Benchmarks of the DAT regression and classification models.
| Models | Metrics | Dataset | XGBoost | Random Forest | |||||
|---|---|---|---|---|---|---|---|---|---|
| Ave. | S.D. | Best | Ave. | S.D. | Best | ||||
| Regression | R 2 | all-DAT | binding | 0.71 | 0.04 | 0.80 | 0.66 | 0.05 | 0.75 |
| uptake | 0.66 | 0.11 | 0.83 | 0.64 | 0.11 | 0.78 | |||
| hDAT | binding | 0.70 | 0.05 | 0.79 | 0.68 | 0.05 | 0.76 | ||
| uptake | 0.35 | 0.37 | 0.76 | 0.35 | 0.33 | 0.80 | |||
| rDAT | binding | 0.69 | 0.10 | 0.85 | 0.67 | 0.08 | 0.80 | ||
| uptake | 0.62 | 0.14 | 0.84 | 0.60 | 0.14 | 0.84 | |||
| RMSE | all-DAT | binding | 0.65 | 0.04 | -- | 0.70 | 0.04 | -- | |
| uptake | 0.60 | 0.08 | -- | 0.63 | 0.08 | -- | |||
| hDAT | binding | 0.68 | 0.06 | -- | 0.71 | 0.06 | -- | ||
| uptake | 0.58 | 0.15 | -- | 0.58 | 0.14 | -- | |||
| rDAT | binding | 0.61 | 0.10 | -- | 0.68 | 0.10 | -- | ||
| uptake | 0.63 | 0.09 | -- | 0.65 | 0.09 | -- | |||
| Classification | Accuracy | all-DAT | binding | 0.96 | 0.02 | -- | 0.96 | 0.02 | -- |
| uptake | 0.95 | 0.03 | -- | 0.95 | 0.03 | -- | |||
| hDAT | binding | 0.95 | 0.02 | -- | 0.96 | 0.02 | -- | ||
| uptake | 0.79 | 0.17 | -- | 0.77 | 0.17 | -- | |||
| rDAT | binding | 0.97 | 0.02 | -- | 0.96 | 0.03 | -- | ||
| uptake | 0.99 | 0.02 | -- | 0.99 | 0.02 | -- | |||
| Sensitivity | all-DAT | binding | 0.99 | 0.01 | -- | 0.99 | 0.01 | -- | |
| uptake | 0.99 | 0.02 | -- | 0.99 | 0.02 | -- | |||
| hDAT | binding | 0.98 | 0.02 | -- | 0.99 | 0.01 | -- | ||
| uptake | 0.96 | 0.12 | -- | 0.94 | 0.14 | -- | |||
| rDAT | binding | 0.99 | 0.01 | -- | 0.99 | 0.01 | -- | ||
| uptake | 1.00 | 0.01 | -- | 1.00 | 0.01 | -- | |||
| Specificity | all-DAT | binding | 0.63 | 0.13 | -- | 0.61 | 0.11 | -- | |
| uptake | 0.52 | 0.32 | -- | 0.56 | 0.27 | -- | |||
| hDAT | binding | 0.68 | 0.16 | -- | 0.70 | 0.15 | -- | ||
| uptake | 0.00 | 0.00 | -- | 0.00 | 0.00 | -- | |||
| rDAT | binding | 0.52 | 0.31 | -- | 0.40 | 0.33 | -- | ||
| uptake | 0.84 | 0.30 | -- | 0.87 | 0.30 | -- | |||
| F Score | all-DAT | binding | 0.98 | 0.01 | -- | 0.98 | 0.01 | -- | |
| uptake | 0.97 | 0.02 | -- | 0.97 | 0.02 | -- | |||
| hDAT | binding | 0.97 | 0.01 | -- | 0.98 | 0.01 | -- | ||
| uptake | 0.87 | 0.11 | -- | 0.86 | 0.11 | -- | |||
| rDAT | binding | 0.98 | 0.01 | -- | 0.98 | 0.01 | -- | ||
| uptake | 0.99 | 0.01 | -- | 1.00 | 0.01 | -- | |||