The generation of thermochemical data for the 3066 catalysts in our library following the computational protocol described in Sec. II B is a computationally demanding procedure. For each catalyst molecule, it took almost an average of 3 days (approx. few minutes for force-field optimized geometries, 8-10 hours for LOOSEOPT optimization, and 50-70 hours for TIGHTOPT optimization) for all the calculations to complete on a 40-core node, resulting in a total of a little over 2 years for gen-erating the entire data. Thus, in order to accelerate the screening/hyper-screening of additional libraries of pincer catalysts, we train supervised ML models for predicting the thermochemical data.