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Table 5 A summary of the performance on the BZR dataset with results as reported by [1] compared to the InChI-NGN in this work. Missing MCC values in the table reflect missing information in the primary literature.

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

Design

Method

Q(%)

SE(%)

SP(%)

MCC

40% Test Set

SIMCA

72

68

76

-

 

RP

69

64

74

-

 

SFGA

75.5

70

81

-

 

InChI-NGN

63.2

62.1

64.6

0.265

Leave-20%-Out

SIMCA

71.5±11.0

73±10

70±12

-

 

RP

65.5±12

68±12

65±12

-

 

SFGA

68.5±12

69±11

68±13

-

 

InChI-NGN

69.9±1.98

73.4±1.87

65.3±2.29

0.387±0.041