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.
Assessment of dft methods for transition metals with the tmc151 compilation of data sets and comparison with accuracies for main-group chemistry
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
citation-role summary
background 1
citation-polarity summary
fields
cs.LG 1years
2025 1verdicts
CONDITIONAL 1roles
background 1polarities
support 1representative citing papers
citing papers explorer
-
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.