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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 moietiesAromatic rings
\(X \rightarrow G(X)\)\(Y \rightarrow F(Y)\)\(X \rightarrow G(X)\)\(Y \rightarrow F(Y)\)
Success rate0.64290.71610.53420.4216
Non-identity0.93450.95740.90820.8899
Uniqueness0.99520.99530.99570.9954
  1. 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