Generative Language Model for Catalyst Discovery

Abstract: Discovery of novel and promising materials is a critical challenge in the field of chemistry and material science, traditionally approached through methodologies ranging from trial-and-error to machine learning-driven inverse design. Recent studies suggest that transformer-based LLMs can be utilized as material generative models to expand chemical space and explore materials with desired properties. In this work, we introduce the Catalyst Generative Pretrained Transformer (CatGPT), trained to generate string representations of inorganic catalyst structures from a vast chemical space. CatGPT not only demonstrates high performance in generating valid and accurate catalyst structures but also serves as a foundation model for generating desired types of catalysts by fine-tuning with sparse and specified datasets. As an example, we fine-tuned the pretrained CatGPT using a binary alloy catalyst dataset designed for screening two-electron oxygen reduction reaction (2e-ORR) catalyst and generate catalyst structures specialized for 2e-ORR. Our work demonstrates the potential of LLMs as generative tools for catalyst discovery.