There are 13 adsorbates in the model, none of which are larger than C1. As mentioned in Section 2.4.1, small molecules adsorbed on a surface generally have negligible contributions from their rotational and translational modes, so the uncertainty in the entropy was not considered. Consequently, only the uncertainties of species enthalpy were estimated and considered in the reactor simulations. All the thermodynamic data estimated by the DFT, LSR and ML models for each species can be found in the supplementary material.