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Fig. 21 | Journal of Cheminformatics

Fig. 21

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

Fig. 21

Selected molecules with considerable activity increase and novelty from the activity optimization task. The top row shows molecules sampled from the inactive dataset \(X_{\text {test}}\), and corresponding compounds with improved activity are shown in the bottom row. The numbers represent the index of the compound, as shown in Table 9

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