High-Throughput Prediction of Metal-Embedded Complex Properties with a New GNN-Based Metal Attention Framework

Metal-embedded complexes (MECs), including transition metal complexes (TMCs) and metal-organic frameworks (MOFs), are important in catalysis, materials science, and molecular devices due to their unique metal atom centrality and complex coordination environments. However, modeling and predicting their properties accurately is challenging. A new metal attention (MA) framework for graph neural networks (GNNs) was proposed to address the limitations of traditional methods, which fail to differentiate core coordination structures from ordinary covalent bonds. This MA framework converts heterogeneous graphs of complexes into homogeneous ones with distinct metal features by highlighting key metal-feature coordination through hierarchical pooling and a metal cross-attention. To assess its performance, 11 widely used GNN algorithms, three of which are heterogeneous, were compared. Experimental results indicate significant improvements in accuracy: an average of 32.07% for predicting TMC properties and up to 23.01% for MOF CO2 absorption. Moreover, tests on the framework's robustness regarding data set size variation and comparison with a larger non-MA model show that the enhanced performance stems from the architecture, not merely increasing model capacity. The MA framework's potential in predicting metal complex properties offers a potent statistical tool for optimizing and designing new materials like catalysts and gas storage systems.