Accelerating discovery through integration: a DFT validated machine learning framework for screening MOF photocatalysts
Abstract
An ML-DFT workflow rapidly screens MOF photocatalysts for CO 2 reduction: MGT predictions pre-filter candidates, cutting compute time from weeks to hours while retaining accuracy.
Fields of Study & Subjects
Metal-Organic Frameworks: Synthesis and Applications
Machine Learning in Materials Science
Advanced Photocatalysis Techniques
Publication details
- Journal / source
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 14
- Issue
- 13
- Pages
- 7628–7639
- Publication date
- 1 January 2026
- Language
- EN