Table 3.

Statistical results for the QSAR models based on 150 descriptors and Pubchem fingerprints for the test set

	R ²_adj	q ²	$q_{e x t}^{2}$	RMSE_train	MAE_train	RMSE_test	MAE_test	AD coverage (%)
kNN	0.885	0.878	0.585	0.303	0.217	0.718	0.415	41.0
RF	0.932	0.905	0.639	0.239	0.171	0.709	0.547	82.7
SVM	0.953	0.948	0.606	0.199	0.086	0.710	0.527	67.0
RVM	0.942	0.941	0.640	0.212	0.165	0.684	0.516	64.4
laGP	0.789	0.768	0.605	0.418	0.315	0.720	0.551	73.6
MPLE	0.654	0.633	0.572	0.527	0.382	0.754	0.580	83.4
XGBoost	0.920	0.907	0.622	0.271	0.205	0.707	0.538	74.7
Consensus	0.922	NA	0.669	0.284	0.215	0.676	0.515	75.7
Consensus (Except MPLE)	0.934	NA	0.669	0.258	0.197	0.671	0.509	72.9