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Table 4 Specific region of chemical space training and validation distribution

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

Label Feature Training Validation
   Count Active biasa 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
  1. a = % of compounds in set with active experimental class, b No negative examples in the validation set.