Catalysis is playing an irreplaceable role in developing a sustainable future. Heterogeneous thermal catalysis currently serves as a critical facilitator in modern industrial processes, while electrocatalysis may play a prominent role in the future since it can be in principle powered by green electricity. Nevertheless, the understanding and design of a cost-effective catalyst represent a formidable challenge. The majority of successful catalyst discoveries have historically relied on a time-and resourceconsuming trial-and-error process.