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PreprintCC BYChemRxiv

AriadneX: Unknown Crystalline Phase Discovery from Anomaly-Aware Unmixing of Powder X-Ray Diffraction Patterns

  • Zhuoran Yang1,2
  • Christopher M. Collins3,2
  • Luke M. Daniels4,2
  • Christopher J. Hampson4,2
  • Nataliya L. Gulay4,2
  • Matthew S. Dyer4,2
  • Vladimir V. Gusev1,2
  • Matthew J. Rosseinsky3,2,4
4 affiliations
  1. 1School of Computer Science and Informatics
  2. 2University of Liverpool
  3. 3Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory
  4. 4Department of Chemistry
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Abstract

Accelerated materials discovery produces experimental characterization data at a scale that requires evaluation to assess the chemical outcomes. For example, high-throughput materials synthesis approaches generate large arrays of powder X-ray diffraction (PXRD) patterns from complex phase assemblages, in which signals from known and unknown products overlap. Identifying unknown crystalline phases still relies on expert assessment of unexplained reflections and does not scale with data generation. We introduce AriadneX, a tool for high-throughput multiphase PXRD analysis that curates a diffraction basis library appropriate to the chemistry, assigns known phases to each sample, and extracts structured diffraction signal unaccounted for by the library as an anomaly pattern. The coupled task of phase recovery and anomaly detection is formulated as a mixed-integer optimization problem with crystallographic constraints and constraints inspired by optimal transport (OT). In controlled leaveone-out tests, the method prioritizes samples containing deliberately withheld known phases. Applied to a realworld discovery dataset, AriadneX resolves two families of distinct unexplained diffraction patterns and estimates their Bragg diffraction patterns, consistent with the two unknown crystalline phases identified by human experts.

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Cite

BibTeXRIS
BibTeX
@misc{yang2026ariadnex,
  title = {{AriadneX: Unknown Crystalline Phase Discovery from Anomaly-Aware Unmixing of Powder X-Ray Diffraction Patterns}},
  author = {Zhuoran Yang and Christopher M. Collins and Luke M. Daniels and Christopher J. Hampson and Nataliya L. Gulay and Matthew S. Dyer and Vladimir V. Gusev and Matthew J. Rosseinsky},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010300/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010300/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - AriadneX: Unknown Crystalline Phase Discovery from Anomaly-Aware Unmixing of Powder X-Ray Diffraction Patterns
AU  - Zhuoran Yang
AU  - Christopher M. Collins
AU  - Luke M. Daniels
AU  - Christopher J. Hampson
AU  - Nataliya L. Gulay
AU  - Matthew S. Dyer
AU  - Vladimir V. Gusev
AU  - Matthew J. Rosseinsky
PY  - 2026
DA  - 2026/10/12
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010300/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010300/v1
AB  - Accelerated materials discovery produces experimental characterization data at a scale that requires evaluation to assess the chemical outcomes. For example, high-throughput materials synthesis approaches generate large arrays of powder X-ray diffraction (PXRD) patterns from complex phase assemblages, in which signals from known and unknown products overlap. Identifying unknown crystalline phases still relies on expert assessment of unexplained reflections and does not scale with data generation. We introduce AriadneX, a tool for high-throughput multiphase PXRD analysis that curates a diffraction basis library appropriate to the chemistry, assigns known phases to each sample, and extracts structured diffraction signal unaccounted for by the library as an anomaly pattern. The coupled task of phase recovery and anomaly detection is formulated as a mixed-integer optimization problem with crystallographic constraints and constraints inspired by optimal transport (OT). In controlled leaveone-out tests, the method prioritizes samples containing deliberately withheld known phases. Applied to a realworld discovery dataset, AriadneX resolves two families of distinct unexplained diffraction patterns and estimates their Bragg diffraction patterns, consistent with the two unknown crystalline phases identified by human experts.
ER  -