Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization

Table 5 Results of reconstruction accuracy

Train	Test	Acc (%)	Chemical validity (%)	KL
MIX	QM9	83.1	100	True
QM9	QM9	81.9	100	True
QM9	QM9	79.4	100	False
MIX	QM9	81	100	False
ZINC	ZINC	75	100	True

ISSN: 1758-2946