Table 5.

Statistical evaluations of predictions for the Extra Trees, Random Forest and Bagging predictors and for the Vox Machinarum consensus classifier over Avdeef’s average log S values [45] for all 32 compounds comprising the 2019 Solubility Challenge loose test set of 32 molecules. The Vox Machinarum predictions reported here were the median of the other three classifiers’ predictions for each compound. The standard deviation of the 32 compounds’ log S values was 2.142.

Method	RMSE	RMSE/SD	AAE	R 2	Err < 0.5	Err < 1.0
Extra Trees	1.517	0.708	1.103	0.680	10 (31%)	19 (59%)
Random Forest	1.495	0.698	1.109	0.700	10 (31%)	18 (56%)
Bagging	1.549	0.723	1.160	0.708	8 (25%)	17 (53%)
Vox Machinarum	1.490	0.696	1.097	0.712	11 (38%)	18 (56%)