Knowledge graph representation of zeolitic crystalline materials

Abstract

Zeolites are complex and porous crystalline inorganic materials that serve as hosts for a variety of molecular, ionic and cluster species. Formal, machine-actionable representation of this chemistry presents a challenge as a variety of concepts need to be semantically interlinked. This work demonstrates the potential of knowledge engineering in overcoming this challenge. We develop ontologies OntoCrystal and OntoZeolite, enabling the representation and instantiation of crystalline zeolite information into a dynamic, interoperable knowledge graph called The World Avatar (TWA). In TWA, crystalline zeolite instances are semantically interconnected with chemical species that act as guests in these materials. Information can be obtained via custom or templated SPARQL queries administered through a user-friendly web interface. Unstructured exploration is facilitated through natural language processing using the Marie System, showcasing promise for the blended large language model - knowledge graph approach in providing accurate responses on zeolite chemistry in natural language.