Table 3.

The validity and the activity of the ML models were evaluated based on the molecules generated by the General-GEN and MproI-GEN, respectively.

	General-GEN Generation			MproI-GEN Generation
	Valid	Active	Active Ratio (%)	Valid	Active	Active Ratio (%)
SVM	491, 594	3	0	6, 963	5, 091	73.12
RF	491, 594	6, 597	1.34	6, 963	5, 785	83.08
k-NN	491, 594	13, 990	2.85	6, 963	5, 465	78.49
XGB	491, 594	12, 321	2.51	6, 963	5, 762	82.75
Inter-section	491, 594	1	0	6, 963	4, 531	65.07