. Author manuscript; available in PMC: 2014 Jul 22.

Published in final edited form as: J Chem Inf Model. 2013 Jul 2;53(7):1563–1575. doi: 10.1021/ci400187y

Table 3.

Prediction performances and standard deviations using 10-fold cross validation on the Huuskonen Dataset (1026 molecules)

Models	R ²	std R²	RMSE	std RMSE	AAE	sdt AAE
UG-RNN	0.91	0.01	0.60	0.06	0.46	0.04
UG-RNN-CR	0.80	0.04	0.92	0.07	0.65	0.05
UGR-NN+LogP	0.91	0.01	0.61	0.06	0.47	0.04
UG-RNN-CR+LogP	0.89	0.02	0.68	0.06	0.52	0.04
RBF Kernel⁶¹	0.90	-	-	-	-	-