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.
Accurate, affordable, and generalizable machine learning simu- lations of transition metal x-ray absorption spectra using the xanesnet deep neural network
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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.