AI RESEARCH
XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
arXiv CS.LG
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ArXi:2604.12140v1 Announce Type: new 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 model combines tensor-product message passing with spherical harmonic edge features, absorber-query attention pooling, custom equivariant layer normalization, adaptive gated residual connections, and a spectral readout based on a multi-scale Gaussian basis with an optional sigmoidal background term. To improve line-shape fidelity.