Our training data set consists of the identity and spatial coordinates of the atoms comprising 74 porous organic cage molecules. A subset, 41 cages, were compiled by Miklitz et al., who extracted cage molecules from crystal structures determined by X-ray diffraction studies and deposited in the Cambridge Structural Database 42 by various research groups. The remaining cages are from a recent study that employed robots and computational predictions of cage topologies 37 to synthesize 33 different cages. The atomic coordinates of the latter set of cage structures were obtained by molecular modeling, a subset of which were confirmed by X-ray diffraction studies.