This research explores how AI technologies, particularly Large Language Models (LLMs), are transforming the discovery of catalysts crucial for chemical reactions in engineering applications.

• Catalysts accelerate reactions and enhance selectivity in sustainable production of energy, materials, and bioactive compounds
• Advanced AI techniques show promising performance in computational chemistry for catalyst discovery
• LLMs are driving accelerated progress in discovering both homogeneous and heterogeneous catalysts
• Integration of AI streamlines engineering processes by reducing trial-and-error approaches in material development

Engineering Impact: This research enables faster, more efficient catalyst development, potentially revolutionizing chemical manufacturing processes, renewable energy production, and materials engineering.

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