Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

Table 4 Specific region of chemical space training and validation distribution

Label	Feature	Training		Validation
		Count	Active bias^a	Count	Active bias
a	Aromatic amine (primary)	573	0.72	117	0.67
b	Aromatic amine (secondary)	113	0.61	28	0.61
c	Aromatic amine (tertiary)	168	0.60	38	0.63
d	Aromatic nitro	736	0.85	206	0.81
--^b	Aziridine	39	0.95	13	1.00
e	Epoxide	248	0.75	62	0.61
f	Carboxylic acid	425	0.29	109	0.32
g	Aliphatic halogen	534	0.65	149	0.62
h	Bay-region polycylic hydrocarbon	190	0.86	39	0.87

a = % of compounds in set with active experimental class, b No negative examples in the validation set.

ISSN: 1758-2946