Table 1.

Performance of different machine learning methods on atom composition.

	Parameter	Main dataset					Validation dataset
		Sen	Spc	Acc	MCC	AUROC	Sen	Spc	Acc	MCC	AUROC
SVM	g = 1, c = 9, j = 4	81.10	80.58	80.84	0.62	0.84	79.33	75.33	77.33	0.55	0.81
Random Forest	Ntree = 30	83.33	84.71	84.02	0.68	0.91	79.33	77.33	78.33	0.57	0.88
SMO	g = 1, c = 2	77.66	83.51	80.58	0.61	0.80	75.33	82.67	79.00	0.58	0.79
J48	c = 0.1, m = 1	75.43	80.58	78.01	0.56	0.82	80.00	76.00	78.00	0.56	0.79
Naive Bayes	Default	74.57	65.46	70.02	0.40	0.80	80.00	69.33	74.67	0.50	0.82