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. 2021 Apr 15;13:29. doi: 10.1186/s13321-021-00508-0

Table 4.

Overall predictivity of the derived RF and GB models

Classification^a	RF			GB
Classification^a	Str (fivefold CV) ^d	Ts^e	Vd^f	Str (fivefold CV)^d	Ts^e	Vd^f
TP	330	77	110	331	75	108
TN	98	32	36	97	32	38
FP	13	3	8	14	3	6
FN	11	2	6	10	4	8
Sn (%)	96.77	91.43	81.82	97.07	91.43	86.36
Sp (%)	88.29	97.47	94.83	87.39	94.94	93.10
Acc (%)	94.69	95.61	91.25	94.69	93.86	91.25
F1 score (%)	96.49	96.85	94.02	96.50	95.54	93.91
MCC^b	–	0.896	0.778	–	0.857	0.784
AUROC^c	–	0.944	0.883	–	0.932	0.897

^aTP: True positive, TN: True negative, FP: False positive, FN: False negative, Sn: Sensitivity, Sp: Specificity, Acc: Accuracy

^bMatthews correlation coefficient

^cScore of area under the receiver operating characteristic curve

^dSub-training set

^eTest set

^fValidation set