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 |
\(Y_{\text {test}}\) | – | – | – |