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.
Robust machine learning inference from x-ray absorption near edge spectra through featurization.Chemistry of Materials, 36(5):2304–2313
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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.