This research explores how artificial intelligence is transforming catalyst discovery, potentially accelerating sustainable production across multiple industries.

• Catalysts are crucial for accelerating chemical reactions in energy, materials, and bioactive compound production
• The paper surveys the evolution from traditional ML approaches to cutting-edge Large Language Models in catalyst discovery
• AI techniques show promising performance in discovering both homogeneous and heterogeneous catalysts
• This advancement could dramatically reduce time and costs in engineering new materials and chemical processes

For engineering professionals, this represents a paradigm shift in how we develop and optimize catalysts for industrial applications, offering more efficient pathways to sustainability.

AI-Empowered Catalyst Discovery: A Survey from Classical Machine Learning Approaches to Large Language Models