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Table 1 Structural transformations—dataset sizes

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

Dataset Halogen moieties Aromatic rings Bioisosteres \(\text {CF}_3\)
\(X_{\text {train}}\) 75,000 80,000 12,454 20,000
\(X_{\text {test}}\) 86,899 18,220 800 800
\(Y_{\text {train}}\) 75,000 80,000 8321 8799
\(Y_{\text {test}}\) 12,556 43,193 800