for details, discussion, and comparison to experimental Xe and Kr adsorption measurements in noria (NC2) and CC3. The points in Fig. are colored according to the simulated Xe/Kr selectivity at infinite dilution. A subset of the cages, marked as 'X's in Fig. , possess windows that are too narrow for xenon to percolate into the cavity, according to a potential energy barrier criterion; see Sec. S11. Clearly, neighboring cages in the latent space are more likely to exhibit similar Xe/Kr selectivities than cages further apart. Despite atom type not being explicitly fed into SVD to learn the latent cage space, the information about the shape of the cavity encoded into the latent representation is predictive of the simulated Xe/Kr selectivity in the isolated cage molecule. As a word of caution, however, we explain in the Discussion that the simulated Xe/Kr selectivity of an isolated cage is not necessarily a ‡ Akin to the famous George Box adage that all models are wrong, but some are useful, we modify his adage here to "All latent spaces are wrong, some are useful". 58 quality prediction of the simulated Xe/Kr selectivity in the porous cage solid where the cage molecules are packed together. Second, we investigate if the molecule and cavity diameter of the cages computed by pywindow 34 are correlated with the location of a cage in latent space. Fig. .2 clearly shows that cages nearby in latent space have a strong tendency to possess similar molecule and cavity diameters. Note that MC6, the largest cage in the database, appears to be an outlier. Finally, Fig. .1 shows that our latent representations nicely cluster together cages with the same number of windows in which gas molecules can enter the cavity. Together, Figs. 8, S8.2, and S9.1 show that our latent representation of porous cage molecules is useful for predicting properties that are correlated with the shape of the cavity (as is the case for Xe/Kr selectivity ) and thus lends a meaningful notion of similarity between two cage molecules.