Open access
Sep 2026
Quantum-Chemically Informed Representation Learning for Molecular Crystal Property Prediction via Multimodal Graph Neural Networks
Analysis of the learned representations reveals that QTAIM descriptors contribute interpretable signals associated with intermolecular interactions and density redistribution within the crystal, highlighting the value of quantum-informed learning for advancing data-driven solid-state modeling.
Ferdawss Ihiri, M. Garcia-Garibay, Anastassia N. Alexandrova
· Journal of Chemical Informat... · 0 citations