Machine Learning-Driven Discovery and Structure–Activity Relationship Analysis of Conductive Metal–Organic Frameworks

Electrically conductive metal–organic frameworks (MOFs) are a class of materials with emergent applications in fields such as electrocatalysis, electrochemical energy storage, and chemiresistive sensors due to their unique combination of porosity and conductivity. However, due to the structural complexity and versatility, rational design of conductive MOFs is still challenging, which limits their further development and applications. To overcome this limitation, we established a database of 224 conductive MOFs, covering all of the reported conductive MOFs as far as we know, and utilized a combination of machine learning (ML) models and density functional theory (DFT) calculations to develop structure–conductivity relationship models. The interpretability of the models provided guidelines for the design of these materials and allowed us to identify new conductive MOFs through rapid screening. Subsequent experiments confirmed the model's reliability and viability by synthesizing and validating a conductive MOF, CuTTPD, selected via the ML screening. Our results demonstrate that ML models are powerful tools for prescreening new conductive MOFs, thereby accelerating the development of this field.