XAStruct learns both structure-to-spectrum and spectrum-to-structure mappings for X-ray absorption spectroscopy across more than 70 elements, including the first reported ML prediction of neighbor atom types from spectra.
Characterization of energy materials with x-ray absorption spectroscopy- advantages, challenges, and opportunities
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Spectra-to-Structure and Structure-to-Spectra Inference Across the Periodic Table
XAStruct learns both structure-to-spectrum and spectrum-to-structure mappings for X-ray absorption spectroscopy across more than 70 elements, including the first reported ML prediction of neighbor atom types from spectra.