In both generation strategies, our Cage-VAE model shows a strong preference for forming shape-persistent POCs with alkyne metathesis. It can be attributed to the discovery that alkyne metathesis is most likely to form shape-persistent POCs, and these cages normally have high symmetry in the structures from MD simulations. Imine condensation involving amine and aldehyde functional groups has the second highest reaction occurrence, very close to alkyne metathesis. These results are in agreement with a previous study by Turcani et al., where alkyne metathesis and imine condensation outperform other reactions for forming shape-persistent cages. The acquisition of shape-persistent cages formed by reactions that are not represented in Figure is also possible. However, to achieve the sampling of other reactions, the sampling methods need to be adjusted in order to be biased for specific reaction types, as they are not among the top targets to search for. In addition, by evaluating the cavity size of generated cages, both methods are capable of creating cages with varied cavity diameters typically ranging from 5 to 25 Å.