Table 4. Top-k Validity of the Generated Molecules on USPTO-50k with the Reaction Class Unknown.

model	Top-kvalidity (%)
	1	3	5	10
NAG2G (ours)	99.7	98.6	97.1	92.9
NAG2G w/o charge	89.9	90.2	86.1	75.9
NAG2G w/o hydrogen	89.6	88.4	87.6	83.4
NAG2G w/o charge or hydrogen	80.8	82.5	81.5	77.6
GET24	97.8	86.6	80.5	70.7
Graph2SMILES23	99.4	90.9	84.9	74.9
RetroPrime12	98.9	98.2	97.1	92.5