Narjes Jomaa

Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides

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 (GNNs) enable rapid exploration of materi...