Table 4.
Statistical evaluations of predictions for the Extra Trees, Random Forest and Bagging predictors and for the Vox Machinarum consensus classifier over Avdeef’s average logS values [45] for all 100 compounds comprising the 2019 Solubility Challenge tight test set of 100 molecules. The Vox Machinarum predictions reported here were the median of the other three classifiers’ predictions for each compound. The standard deviation of the 100 compounds’ logS values was 1.266.
| Method | RMSE | RMSE/SD | AAE | R 2 | Err < 0.5 | Err < 1.0 |
|---|---|---|---|---|---|---|
| Extra Trees | 0.946 | 0.748 | 0.720 | 0.527 | 45 (45%) | 75 (75%) |
| Random Forest | 0.989 | 0.781 | 0.765 | 0.494 | 44 (44%) | 70 (70%) |
| Bagging | 1.023 | 0.808 | 0.815 | 0.481 | 38 (38%) | 65 (65%) |
| Vox Machinarum | 0.977 | 0.771 | 0.754 | 0.507 | 46 (46%) | 69 (69%) |