Table 5. Internal 5-Fold Cross-Validation Statistics of Uncurated Human Classification Models.

Uncurated Human AChE Training Set: 2315 Active/5035 Total Compounds
modela	AUC	F1 score	precision	recall	accuracy	specificity	Cohen’s kappa	MCC
DL	0.91	0.82	0.81	0.84	0.83	0.83	0.67	0.67
ADA	0.88	0.77	0.79	0.75	0.79	0.83	0.58	0.58
BNB	0.82	0.72	0.72	0.73	0.74	0.75	0.48	0.48
kNN	0.91	0.84	0.81	0.86	0.85	0.83	0.69	0.69
LREG	0.89	0.79	0.80	0.78	0.81	0.83	0.62	0.62
RF	0.92	0.82	0.86	0.78	0.84	0.89	0.68	0.69
SVC	0.92	0.84	0.84	0.85	0.86	0.86	0.71	0.71
XGB	0.92	0.83	0.83	0.83	0.84	0.86	0.68	0.68

^aDL = Deep learning; ADA = AdaBoosted decision trees; BNB = Bernoulli naïve Bayes; kNN = K-nearest neighbors; LREG = LogisticRegression; RF = random forest; SVC = support vector classification; XGB = XGBoost.