Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

Artificial intelligence (AI) and machine learning (ML) are rapidly reshaping the landscape of computational chemistry, offering new opportunities for accelerating catalyst discovery and deepening our understanding of chemical reactivity. This perspective highlights emerging methodologies ranging from machine learning potentials and reinforcement learning to generative AI and large language models that are poised to transform computational catalysis. We discuss challenges in developing robust molecular representations for transition-metal complexes, bridging mechanistic understanding with AI-driven predictions, and constructing reliable data sets that capture both successful and failed reactivity outcomes. By drawing on the authors’ practical experience across computational, experimental, and AI-driven domains, we emphasize the importance of integrating chemical intuition and methodological expertise with data-driven approaches while remaining open to serendipitous discoveries enabled by automation and self-driving laboratories. Ultimately, the future of computational catalysis lies in balancing human intuition with algorithmic power, leveraging AI not as a replacement but as an accelerator of chemical insight, mechanistic understanding, and catalyst design.