Following additional filtering steps to ensure computational compatibility with a high-throughput screening workflow, we obtained a total of 70,069 unique, non-hemilabile ligands (see Methods and SI Appendix, Table ). Due to the inherent difficulty in identifying confident negative labels for hemilability, a set of 6,031 hemilabile bidentate, tridentate, and tetradentate ligands we previously curated with semi-supervised learning was used in the present work for training models to predict hemilability (see Methods and SI Appendix, Table ). Structures of the most frequently occurring ligands in the dataset prior to removing duplicates are shown in the top inset for each number of coordinating atoms, with the coordinating atoms circled in blue. Distributions of coordinating atom elements, number of coordinating atoms, and transition metals to which ligands coordinated are also shown for the curated dataset of unique ligands. Atoms are colored as follows: H in white, C in gray, N in blue, O in red, S in yellow, and Sb in purple.