In Eq. 3, ϕ is an elemental property and x i are the nominal molar fractions of each metal in the materials' composition, e.g., x Pd = 1/10 and x Ag = 9/10 for the Pd 1 Ag 9 material. We also constructed candidate descriptive parameters reflecting the properties of the surfaces of the metal NPs and their interaction with the reaction environment. For this purpose, we considered parameters calculated by theory using density functional theory under the generalized gradient approximation (DFT-GGA) on low-index model surfaces. These model surfaces are by no means representative of the complex structural motifs that might be formed on the catalysts under reaction conditions. However, our AI analysis will combine these basic parameters with other bulk and mesoscale materials' parameters according to linear and nonlinear operators to appropriately describe the reactivity. We included the energy of the d-band center (ϵ d ) as a property of the clean surface, as it correlates with the adsorption energies. Besides, we considered eight parameters that describe the interaction of carbon and hydrogen with the surface and subsurface, as these species were suggested as crucial in the selective hydrogenation of diluted acetylene streams on palladium-based catalysts. Examples of such parameters are the binding energy of subsurface hydrogen and carbon (E sub b,H and E sub b,C , respectively). The surface-and metal-dependent properties were also converted into materials-specific parameters via Eq. 3. Finally, we included t OS and T oven as parameters related to the applied reaction conditions. In total, 21 candidate descriptive parameters were collected (see full list in Table S1 as well details on the experimental or theoretical methods used to obtain them).