A further restriction we place in our M3GNet adaptation is to limit the number of nearest neighbors considered in the graph. Taking inspiration from Taniguchi et al. we consider three representations as defined by the cutoff radius and number of nearest neighbors. "Small Graph" has a cutoff radius of 8 Å and allows 6 nearest neighbors, "Medium Graph" has a cutoff radius of 8 Å and allows 12 nearest neighbors, and "Large Graph" has a cutoff radius of 4.2 Å and allows 100 nearest neighbors. In this work, we choose to work with the "Medium Graph" representation. Not only was this the best performing representation for the OMDB in Taniguchi et al., it was also the representation that gave the best parity plots, R 2 , and MAE values for the OCELOT database. These parity plots for the different graph representations are available in Figure in the SI.