Decoding the unseen: unsupervised anomaly detection in metal–organic frameworks for discovery beyond the norm
Abstract
, edge/node counts, degree dispersion) as the primary driver of anomalies, followed by window-limited geometry and linker-metal composition. We categorize results into three groups: (A) topologically unusual yet plausible candidates, (B) anomalies with chemically resolvable issues, and (C) likely structural artifacts. The full pipeline executes in under six minutes on standard CPUs and does not require 3D structure fitting or graph parsing. CHEM-AD generalizes to other porous materials, providing a scalable framework for discovery, database curation, and robust preprocessing in materials informatics.
Fields of Study & Subjects
Metal-Organic Frameworks: Synthesis and Applications
Nanocluster Synthesis and Applications
Supramolecular Chemistry and Complexes
Publication details
- Journal / source
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 17
- Issue
- 16
- Pages
- 7967–7985
- Publication date
- 1 January 2026
- Language
- EN