“…Beyond predicting a host of high energy components, this study also uses trained machine learning models to identify descriptors which correlate strongly with the enthalpy of desorption. In a parallel study, Vincent-Luna et al employ classical Monte Carlo simulations to investigate the adsorption characteristics of two low-global warming potential refrigerants on four metal–organic framework adsorbates for refrigeration or heat pump cycles . Together, these studies demonstrate the utility of computational approaches in discovery of novel compositions and understanding the underlying mechanisms of thermochemical energy storage materials.…”