2025
Learning the Electronic Hamiltonian of Large Atomic Structures
Chen Hao Xia, Manasa Kaniselvan, Alexandros Nikolaos Ziogas, Marko Mladenović, Rayen Mahjoub, Alexander Maeder +1
ICML 2025poster
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting *ab initio* density functional theory (DFT) calculations when the underlying lattices can be represented as small and/or repeatable unit cells (i.e., molecules and periodic cry…