Category-Specific Topological Learning of Metal-Organic Frameworks

TL;DR

This paper introduces a novel category-specific topological learning method that combines algebraic topology and chemical insights to improve property prediction in metal-organic frameworks, enhancing interpretability and accuracy.

Contribution

The paper presents the first category-specific topological learning approach for MOFs, integrating persistent homology with chemical categorizations for robust, interpretable predictions.

Findings

Outperforms previous methods across eight MOF datasets.

Captures both global and local structural features effectively.

Enhances interpretability of structure-property relationships.

Abstract

Metal-organic frameworks (MOFs) are porous, crystalline materials with high surface area, adjustable porosity, and structural tunability, making them ideal for diverse applications. However, traditional experimental and computational methods have limited scalability and interpretability, hindering effective exploration of MOF structure-property relationships. To address these challenges, we introduce, for the first time, a category-specific topological learning (CSTL), which combines algebraic topology with chemical insights for robust property prediction. The model represents MOF structures as simplicial complexes and incorporates elemental categorizations to enable balanced, interpretable machine learning study. By integrating category-specific persistent homology, CSTL captures both global and local structural characteristics, rendering multi-dimensional, category-specific descriptors that support a predictive model with high accuracy and robustness across eight MOF datasets, outperforming all previous results. This alignment of topological and chemical features enhances the predictive power and interpretability of CSTL, advancing understanding of structure-property relationships of MOFs and promoting efficient material discovery.