Considering individual ligands and the corresponding model predictions illustrates cases of model versatility and failure. A naïve approach to determining the number of coordinating atoms may involve simply counting the number of heteroatoms in the ligand, although this would lead to highly inaccurate results (SI Appendix, Table ). A manually curated set of diverse ligands and their associated predicted number of coordinating atoms illustrates the shortcomings of this approach, as there are numerous ligands with far more heteroatoms than coordinating atoms (Figure ). We observe that the trained model is able to effectively distinguish between the underlying chemistry of heteroatoms and coordinating atoms in the dataset, as it correctly classifies the true monodentate ligand and identifies cases of carbon (i.e., a non-heteroatom) being a coordinating atom in the true six-coordinate structure. The reported instance of a true twocoordinate ligand being incorrectly classified as one-coordinate involves a case of a ligand coordinating to the metal with both oxygen atoms in a carboxylate group (Figure ). While this bonding interaction as represented in the crystal structure involves both oxygens, carboxylate groups are also frequently observed in the dataset to coordinate with only one oxygen, suggesting the monodentate ligand coordination predicted by the model is also physically realistic.