Figures 5 reports the results of the generated compounds corresponding to penicillin. Overall, the ranking score is always higher for the generated molecules from the regularized (λ = 10) models. Furthermore, the distribution of the Tanimoto similarity is always shifted to the right for the λ = 10 case, confirming that the regularized transformer models generate more target molecules similar to a given source molecule. More experiments showing the generality of the approach can be found in Appendix B and D.