Fig. 3
From: Mol-CycleGAN: a generative model for molecular optimization
Distribution of penalized logP in ZINC-250K and in the sets used in the task of constrained molecule optimization. Note that the sets \(X_{\text {train}}\) and \(Y_{\text {train}}\) are non-overlapping (they are a random sample from ZINC-250K split by the median). \(X_{\text {test}}\) is the set of 800 molecules from ZINC-250K with the lowest values of penalized logP