From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization
Design
Method
Q(%)
SE(%)
SP(%)
MCC
Train, Test
A-MIF
88
-
MIF-MIF
84
MK1
94.5
98.7
89.5
MK2
95.2
98.9
87.7
InChI-NGN
83.8
84.3
82.9
0.657
Leave-20%-Out
86.4±2.50
88.5±0.87
82.7±0.05
0.705±0.052