TABLE 1.

Comparison of predicted partial charges from the random forest regression model with DFT charges.

Cyclopentanone			Aniline
Atom	Random forest	DFT	Atom	Random	DFT
O	-0.56910	-0.49271	N	-0.84978	-0.78174
C	-0.06156	-0.04073	C	0.18780	0.35203
C	-0.05696	-0.04086	C	-0.29226	-0.25455
C	-0.15291	-0.19790	C	-0.25365	-0.25456
C	-0.23938	-0.19782	C	-0.06735	-0.10162
C	0.59172	0.54435	C	-0.08070	-0.10157
H	0.02416	0.03785	C	-0.08311	-0.15603
H	0.04566	0.02639	H	0.16222	0.14008
H	0.04022	0.03786	H	0.14058	0.14009
H	0.05218	0.02643	H	0.13362	0.11626
H	0.08876	0.06753	H	0.13362	0.11625
H	0.08969	0.08105	H	0.13362	0.11343
H	0.07499	0.06753	H	0.36227	0.33594
H	0.07256	0.08101	H	0.37313	0.33595