From pages to patterns: Towards extracting catalytic knowledge from structure and text for transition-metal complexes and metal-organic frameworks
• Examine differences in catalysts studied by different communities, leading to fragmented structural databases, distinct formats, and unique challenges for finite versus periodic systems. • Revisit how simple analyses over large sets of data may unveil correlative trends or reveal anthropogenically biased assumptions made on smaller data sets. • Emphasize the importance of generating and curating experimental structural and property data in a FAIR (findable, accessible, interoperable, and reusable) format. • Demonstrate how linking structural data with properties appropriately is insightful over large sets. • Highlight how increasingly sophisticated generative models on text and structural modalities will help future catalysis studies.
Authors
- Aditya Nandy (ORCID: https://orcid.org/0000-0001-7137-5449)
Institutions
- University of California, Los Angeles (US)
- University of Chicago (US)
Publication Details
- Journal
- Journal of Catalysis
- Published
- 2025-05-02
- DOI
- https://doi.org/10.1016/j.jcat.2025.116174
- Citations
- 4
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 2.07