Through this analysis we demonstrate that our threshold metric is a reliable indicator of model ). In the case of greater uncertainty in coordinating atom identity, only the atoms most confidently predicted as coordinating are returned until the predicted total number of coordinating atoms is met. This increases the molecular accuracy for the synergistic model on the whole test set from 84.8% to 86.9% (SI Appendix, Figure and Table ). This strategy for identifying instances of high uncertainty in each model and leveraging the two models to update predictions synergistically is valuable for increasing prediction accuracy on unseen ligands.