In recent years, interest in single-atom catalysts supported on carbon-based structures has grown considerably due to their high catalytic activity and efficient uses of metal atoms. However, the design and characterization of these materials through first-principles calculations are computationally expensive, limiting the exploration of a large number of possible configurations. Here, we developed a framework based on graph neural networks (GNNs) to predict the adsorption energies of transition metals on graphene quantum dots (GQDs). The model was trained using data obtained from density functional theory calculations and achieved an $R^2$ of 0.906 with an MAE of 0.101 eV, while reducing computational cost by roughly six orders of magnitude relative to DFT. This methodology provides an efficient tool for the accelerated screening and rational design of new catalysts based on carbon nanostructures.
High-entropy perovskite oxides (HEPOs) represent a chemically complex class of materials with promising functional properties, yet their vast compositional space and, chemical/structural disorder pose significant challenge for accurate property prediction. Graph neural networks (…
Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery. However, novelty in materials discovery encompasses chemical plausibility, stru…
Curvature notions on graphs, particularly Ollivier-Ricci and Forman, have emerged as powerful tools for addressing fundamental issues in Graph Neural Networks (GNNs) such as oversmoothing and oversquashing, but rely almost exclusively on local edge-level comparisons and therefore…
Accurate fault location is critical for distribution network reliability. However, increasing distributed energy resource (DER) penetration complicates fault location due to intermittent generation and bidirectional power flows that reshape fault signatures. Spatio-Temporal Graph…
Chemists and materials scientists increasingly use machine learning models, such as graph neural networks (GNNs), to predict properties of molecules and the outcomes of their reactions. Beyond predictive performance, understanding how these models organize chemical information in…
Estimating heat-related mortality risk is a core task in environmental epidemiology, typically addressed with Distributed Lag Non-linear Models (DLNMs); interpretable exposure-response surfaces fitted to temperature-mortality time series. DLNMs are effective but ignore demographi…