Recent Advances in CO (2) Electroreduction Driven by Artificial Intelligence and Machine Learning

Abstract The rapid development in the field of artificial intelligence is bringing advances in many research fields including the renewable electricity‐driven CO 2 and CO reduction, which features as a promising approach to mitigate carbon emission and electrically synthesize value‐added chemicals. This review focuses on the recent progresses on artificial intelligence and machine learning in the field of CO (2) reduction based on the three aspects: the catalyst screening and design, reaction mechanism investigation, and the knowledge graph construction. For the catalyst development, this work discusses the acceleration of catalyst optimization and the generative artificial intelligence frameworks based on machine learning model predictions, which represent an emerging paradigm for designing efficient catalysts. For the investigation of reaction mechanisms, the combination of machine learning and in situ spectroscopies can present detailed information on the structure evolution and the electric field effects, enabling to bridge experiments and theories. For constructing the knowledge graph in the CO (2) electroreduction, the natural language processing technologies are demonstrating strong capabilities. Finally, the current challenges and potential perspectives on the interdisciplinary fields of CO (2) RR and artificial intelligence are proposed to provide inspiration for the continuous developments of this field.