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Table 2 Physicochemical transformations—dataset sizes

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

Dataset Constrained optimization Unconstrained optimization Activity
\(X_{\text {train}}\) 80,000 80,000 4500
\(X_{\text {test}}\) 800 800 333
\(Y_{\text {train}}\) 80,000 24,946 2511
\(Y_{\text {test}}\)