Table 3.

Estimated linear and Random Forest model evaluation for aqueous solubility predictions- Morgan-Fingerprint method

		Training set			Test set
		R2	RMSE	MAE	R2	RMSE	MAE
2048 features	RF	0.96	0.35	0.23	0.81	0.80	0.55
	MLR	0.83	0.74	0.55	0.66	1.10	0.80
631 features	RF	0.96	0.35	0.23	0.81	0.84	0.57
	MLR	0.77	0.88	0.66	0.75	0.94	0.69