Table 2.

Valid, unique, novelty and FCD of sampling SMILES after training. We sampled 30,000 SMILES each time

Model	Valid	Unique@1 k	Unique@10 k	Novelty	FCD
					Test	TestSF
AAE	0.881	1.000	0.995	0.995	8.573	9.117
CharRNN	0.985	0.999	0.988	0.994	8.7564	8.952
VAE	0.834	1.000	0.996	0.994	7.703	8.141
LatentGAN	0.724	1.000	0.999	0.998	7.595	8.160
ORGAN	0.609	0.996	0.994	0.999	39.800	41.158
GENiPPI-noninterface	0.999	0.997	0.975	0.997	7.653	8.132
GENiPPI	0.999	0.998	0.977	0.998	7.450	7.884