To generate ideas, we simply supply the regularized transformer model with the SMILES string of the crystallized compound as the source molecule and sample 1,000 target molecules using beam search, and subsequently dock them into the 2XCH crystal structure. In this lead optimization example, we do not wish to change the binding mode, so, following previous work , we adopt a constrained docking protocol using Dockstream , LigPrep and Glide that ensures key interactions present in the original crystal structure are preserved during docking.