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.

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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
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article

From pages to patterns: Towards extracting catalytic knowledge from structure and text for transition-metal complexes and metal-organic frameworks

Aditya Nandy
4 citations
Journal of Catalysis
Machine Learning in Materials Science
2.07
article

From pages to patterns: Towards extracting catalytic knowledge from structure and text for transition-metal complexes and metal-organic frameworks

Aditya Nandy
article en
4 citations

Abstract

• 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.

Journal of CatalysisVol. 448
University of California, Los Angeles (US), University of Chicago (US)
Quality Education
Openalex Percentile: Top 14%
Machine Learning in Materials Science
2.07
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From pages to patterns: Towards extracting catalytic knowledge from structure and text for transition-metal complexes and metal-organic frameworks — Aditya Nandy · Journal of Catalysis (2025) | TGRS Research Map | TGRS