Technical Report 321, c4e-Preprint Series, Cambridge

Authors: Aleksandar Kondinski, Pavlo Rutkevych, Laura Pascazio, Dan N. Tran, Feroz Farazi, Srishti Ganguly, and Markus Kraft*

Reference: Technical Report 321, c4e-Preprint Series, Cambridge, 2024

Associated Themes:
 

• Ontological knowledge representation of crystal and zeolite information.
• Instantiation and interlinking of zeolite, crystal and non-framework species.
• Cross-domain queries and comparisons enhanced via a web interface.
• High-accuracy question answering facilitated by large language models.

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.

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