Knowledge graphs in heterogeneous catalysis: Recent advances and future opportunities

Abstract

Knowledge graphs (KGs) offer a structured, machine-readable format for organizing complex information. In heterogeneous catalysis, where data on catalytic materials, reaction conditions, mechanisms, and synthesis routes are dispersed across diverse sources, KGs provide a semantic framework that supports data integration under the FAIR (Findable, Accessible, Interoperable, and Reusable) principles. This review aims to survey recent developments in catalysis KGs, describe the main techniques for graph construction, and highlight how artificial intelligence, particularly large language models (LLMs), enhances graph generation and query. We conducted a systematic analysis of the literature, focusing on ontology-guided text mining pipelines, graph population methods, and maintenance strategies. Our review identifies key trends: ontology-based approaches enable the automated extraction of domain knowledge, LLM-driven retrieval-augmented generation supports natural-language queries, and scalable graph architectures range from a few thousand to over a million triples. We discuss state-of-the-art applications, such as catalyst recommendation systems and reaction mechanism discovery tools, and examine the major challenges, including data heterogeneity, ontology alignment, and long-term graph curation. We conclude that KGs, when combined with AI methods, hold significant promise for accelerating catalyst discovery and knowledge management, but progress depends on establishing community standards for ontology development and maintenance. This review provides a roadmap for researchers seeking to leverage KGs to advance heterogeneous catalysis research.