Table 2. Performance on the models predicting the gelator properties of the 12 external test set compounds within the model domain of applicability. Green – meets criteria. Red – fails criteria. (Criteria for good: kappa > 0.4, balanced accuracy > 0.7, H > 0.6).

Method	Performance on external test set of 14 compounds in models applicability domain
	Kappa	Balanced accuracy	H measure	Quality of predictions
SVM	0.417	0.708	0.703
RF	0.759	0.958	1.000
kNN	0.286	0.7941	0.311
NN	0.462	0.875	1.000
PLS	0.177	0.625	0.526
NB	0.286	0.791	0.526
C5.0	0.103	0.583	0.334