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add tina's paper
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tinatn29 committed Oct 1, 2024
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Expand Up @@ -8556,6 +8556,46 @@ nakam;jmchema17:
wwwemail: ''
wwwpub: http://slapper.apam.columbia.edu/bib-eu9iifae/papers/nakam_jmca17.pdf
year: '2017'
nanarong;npj24:
ackno: This work was funded by Toyota Research Institute, grant number PO-002332.
author:
- Tanaporn Na Narong
- Zoe N. Zachko
- Steven B. Torrisi
- Simon J. L. Billinge
doi:
entrytype: article
facility:
grant:
journal: Npj Comput. Mater.
month: oct
nb: ''
note: to be submitted
notes: ''
number: ''
optannote: ''
optnote: ''
optwwwlanl: ''
pages: ''
summary_professional: Interpretable machine learning (ML) provides a
generalizable approach for combining information from multiple heterogeneous
spectra. Random forest models were trained on X-ray absorption near-edge
spectra (XANES), atomic pair distribution functions (PDFs), and both inputs
combined, to extract local atomic environments of transition metal cations
in oxides. Feature importance analysis revealed the most informative regions
in both spectra and how the information is balanced between them. Our approach
enables exploration of information content and can inform experimental design
when choosing between different methods.
synopsis: Random forest models trained on XANES, PDF, and both combined
and the feature importance analysis allow us to combine information
from heterogeneous experimental spectra and investigate the information
content and complementarity between the two inputs.
tags: ml, xanes, pdf, random-forest
title: 'Use of machine learning in experiment design for multi-modal analysis of materials:
x-ray absorption near-edge spectra (XANES) and pair distribution functions (PDF)'
url: https://doi.org/
volume: ''
year: '2024'
nguye;pnas19:
author:
- Andy I. Nguyen
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