Journal of Cheminformatics

Table 3 Evaluation of models modifying the presence of halogen moieties and the number of aromatic rings

From: Mol-CycleGAN: a generative model for molecular optimization

	Halogen moieties		Aromatic rings
	\(X \rightarrow G(X)\)	\(Y \rightarrow F(Y)\)	\(X \rightarrow G(X)\)	\(Y \rightarrow F(Y)\)
Success rate	0.6429	0.7161	0.5342	0.4216
Non-identity	0.9345	0.9574	0.9082	0.8899
Uniqueness	0.9952	0.9953	0.9957	0.9954

Success rate is the fraction of times when a desired modification occurs. Non-identity is the fraction of times when the generated molecule is different from the starting one. Uniqueness is the fraction of unique molecules in the set of generated molecules

Back to article page