TABLE 1.

Performance metrics for baseline models: fraction of valid molecules, fraction of unique molecules from and molecules.

Model	Valid (↑)	Unique@1k (↑)	Unique@10k (↑)
Train	1.0	1.0	1.0
HMM	0.076 ± 0.0322	0.623 ± 0.1224	0.5671 ± 0.1424
NGram	0.2376 ± 0.0025	0.974 ± 0.0108	0.9217 ± 0.0019
Combinatorial	1.0 ± 0.0	0.9983 ± 0.0015	0.9909 ± 0.0009
CharRNN	0.975 ± 0.026	1.0 ± 0.0	0.999 ± 0.0
VAE	0.977 ± 0.001	1.0 ± 0.0	0.998 ± 0.001
AAE	0.937 ± 0.034	1.0 ± 0.0	0.997 ± 0.002
JTN-VAE	1.0 ± 0.0	1.0 ± 0.0	0.9996 ±0.0003
LatentGAN	0.897 ± 0.002	1.0 ± 0.0	0.997 ± 0.005

Reported (mean ± SD) over three independent model initializations.