Table 4.

Sampling of 10,000 molecules with different metrics for unconditional molecule generation based on a model trained on the Moses dataset.

	Valid ↑	Unique ↑	Novelty ↑	IntDiv1 ↓	IntDiv2 ↓
charRNN	0.975	0.999	0.842	0.856	0.850
VAE	0.977	0.998	0.695	0.856	0.850
AAE	0.937	0.997	0.793	0.856	0.850
LatentGAN	0.897	0.997	0.949	0.857	0.850
JT-VAE	1	0.999	0.914	0.855	0.849
MolGPT	0.994	1	0.797	0.857	0.851
ours	0.995	0.999	0.787	0.851	0.845