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.
Electrosynthesis of urea by using fe2o3 nanoparticles encapsulated in a conductive metal–organic framework.Nature Synthesis, 3(11):1404–1413
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ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.
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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 Curation
ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.