To establish the value of our integrated prediction and structure generation on a problem of chemical and industrial interest, we generated these 1,175 TMCs with ligands from the holdout set, using the predicted coordination in all cases, even in cases where it was incorrect. We performed DFT geometry optimizations calculations on the 1,175 resulting structures and investigate trends in calculated molecular properties over this de novo set. Of all calculations performed, the majority (75% or 876 of 1,175) yielded a "successful" optimization of a structure after optimization that preserved the initial correctly predicted connectivity of the generated structure, among other criteria (SI Appendix, Table ). The success rates of the complexes for which the model predicted at least one incorrect coordination geometry were 25% in comparison to 88% for the ones where the model predicted the correct coordination, although whether these ligands coordinate to Ti(IV) experimentally remains unknown. While true coordinating atom identities will be unknown for predictions generated on novel ligands not in the training, validation, test, or holdout sets, the high degree of overlap of 95% between structures with successful optimization (920) and those with successful optimization and correct coordinating atom predictions (876) suggests that, given a structure for which geometry optimization converged, the coordinating atom predictions are likely correct (SI Appendix, Table ). This correlation between prediction accuracy and successful geometry optimization is a promising result for deploying the developed workflow on novel ligands, validating the use of our models and workflow for screening TMCs with de novo metal-ligand connectivity for target molecular properties.