AceWGS: An LLM-Aided Framework to Accelerate Catalyst Design for Water-Gas Shift Reactions

Abstract

While the Water-Gas Shift (WGS) reaction plays a crucial role in hydrogen production for fuel cells, finding suitable catalysts to achieve high yields for low-temperature WGS reactions remains a persistent challenge. Artificial Intelligence (AI) has shown promise in accelerating catalyst design by exploring vast candidate spaces, however, two key gaps limit its effectiveness. First, AI models primarily train on numerical data, which fail to capture essential text-based information, such as catalyst synthesis methods. Second, the cross-disciplinary nature of catalyst design requires seamless collaboration between AI, theory, experiments, and numerical simulations, often leading to communication barriers. To address these gaps, we present AceWGS, a Large Language Models (LLMs)-aided framework to streamline WGS catalyst design. AceWGS interacts with researchers through natural language, answering queries based on four features: (i) answering general queries, (ii) extracting information about the database comprising WGS-related journal articles, (iii) comprehending the context described in these articles, and (iv) identifying catalyst candidates using our proposed AI inverse model. We presented a practical case study demonstrating how AceWGS can accelerate the catalyst design process. AceWGS, built with open-source tools, offers an adjustable framework that researchers can readily adapt for a range of AI-accelerated catalyst design applications, supporting seamless integration across cross-disciplinary studies.