Building on previous works demonstrating VAEs for small molecule and MOF design, Cage-VAE, a multi-component VAE, was developed for POC generation. Cage-VAE was specifically developed for cage encoding. Each component in the POC encoding was processed in corresponding encoder-decoder pairs, modified to adopt the multi-component representation described above. Our Cage-VAE architecture enables the reconstruction of POC molecules from latent space and generates new POC molecules, as shown in Figure . The training objective of a VAE is to maximise the evidence lower bound (ELBO) regularised by an adjustable parameter, β, 36 according to: