XANE(3) uses a custom E(3)-equivariant GNN with absorber attention, derivative matching loss, and Gaussian spectral readout to predict XANES spectra from atomic structures at 10^{-3} MSE on iron oxide data.
Recent advances in x-ray absorption near edge structure (xanes) simulations for catalysis: Theories and applications.Annual Reports in Computational Chemistry, 20:157–187
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An LLM-orchestrated framework automates the full XANES workflow from natural language to normalized spectra and curated data.
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XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
XANE(3) uses a custom E(3)-equivariant GNN with absorber attention, derivative matching loss, and Gaussian spectral readout to predict XANES spectra from atomic structures at 10^{-3} MSE on iron oxide data.
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ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis
An LLM-orchestrated framework automates the full XANES workflow from natural language to normalized spectra and curated data.