2 papers
cond-mat.mtrl-sci2026
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie +3
Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large comput…
cs.LG2026
XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
Vitor F. Grizzi, Luke N. Pretzie, Jiayi Xu +1
We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The m…