Automation and machine learning augmented by large language models in a catalysis study

Abstract

Recent advancements in artificial intelligence and automation are transforming catalyst discovery and design from traditional trial-and-error manual mode into intelligent, high-throughput digital methodologies. This transformation is driven by four key components, including high-throughput information extraction, automated robotic experimentation, real-time feedback for iterative optimization, and interpretable machine learning for generating new knowledge. These innovations have given rise to the development of self-driving labs and significantly accelerated materials research. Over the past two years, the emergence of large language models (LLMs) has added a new dimension to this field, providing unprecedented flexibility in information integration, decision-making, and interacting with human researchers. This review explores how LLMs are reshaping catalyst design, heralding a revolutionary change in the fields.