Guided structure optimization is a particular case of CHV; the concept is that we modify some molecules to obtain similar molecules with desired properties. With JT VAE architecture, we can influence how the molecular structure changes since the molecular decomposition is fully determined by a hidden vector that represents the junction tree. By modifying this vector slightly, we can introduce a change in the molecule, thus enhancing a certain property value. For instance, in Fig. we showcase the molecules (together with their HOMO values predicted by our regressor model) that we obtained after 100 iterations of the algorithm B applied to the arbitrarily chosen molecule CC1C(O)CC1C1CC1 from MIX, with the base HOMO value of -6.8025, when the target value was arbitrarily set to be -5.93722 (the original molecule is marked with a square on the image).