Automation and machine learning augmented by large language models in a catalysis study
Yuming Su, Xue Wang, Yubo Ye, Yibo Xie, Yujing Xu, Yibin Jiang, Cheng Wang
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.