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Table 1 Structural transformations—dataset sizes

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

DatasetHalogen moietiesAromatic ringsBioisosteres\(\text {CF}_3\)
\(X_{\text {train}}\)75,00080,00012,45420,000
\(X_{\text {test}}\)86,89918,220800800
\(Y_{\text {train}}\)75,00080,00083218799
\(Y_{\text {test}}\)12,55643,193800