From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization
Design
Method
Q(%)
SE(%)
SP(%)
MCC
Leave-10%-Out
Decision Forest
81.9
-
Leave-20%-Out
SMILES-NGN
69.3±2.28
71.7±2.39
66.0±2.74
0.373±0.047
InChI-NGN
66.1±1.70
69.5±2.65
61.6±1.33
0.309±0.040