Fig. 5

Molecule optimization with structural constraints. a Redox-related prompt-driven molecule optimization with preserved skeletons. b A case study for optimization on the internal region. On the left is a reported spiro-linked \(\pi -\)conjugated molecule, tetraphenylsilane, used as the template. The center silicon atom (yellow-shaded area) is diffused while the four benzene rings remain fixed until final steps of the denoising process. On the right are two selected output structures whose benzene rings remain non-coplanar as desired. Hydrogen atoms are not shown for the sake of clear visualization