Table 2. 2D Performance Metrics for Molecules Generated by DeLinker, Our Deep Generative Model, Compared to a Database Baseline on the Held-Out ZINC Test Set and the Independent CASF Data Set.

	ZINC		CASF		CASF ≥5 atoms
metric	Database (%)	DeLinker (%)	Database (%)	DeLinker (%)	Database (%)	DeLinker (%)
valid	100.0	98.4	99.0	95.5	98.4	94.7
unique	38.8	44.2	43.0	51.9	58.3	72.9
novel	0.0	39.5	0.0	51.0	0.0	68.7
recovered	78.0	79.0	42.8	53.7	14.9	29.8
pass 2D filters	97.0	89.8	95.0	81.4	93.6	71.7