Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2026
ALIGNN 2.0: A Unified Line-Graph Neural Network Framework for Materials Screening, Force Fields, Inverse Design, Spectroscopy, and Microscopy
Jaehyung Lee, Charles Rhys Campbell, Akshaya Ajith +3
Graph neural networks are central to materials property prediction and machine-learning interatomic potentials, yet their reliance on specialized graph libraries hampers portabilit…
cond-mat.mtrl-sci2026
SlaKoNet-VQD: A universal Slater-Koster tight-binding Hamiltonian for variational quantum band-structure calculations on near-term hardware
Akshaya Ajith, Jaehyung Lee, Charles Rhys Campbell +1
Variational quantum algorithms such as VQE and VQD are promising for near-term electronic structure calculations, but for periodic solids their reach is limited by the cost of buil…