Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models Article Swipe
Hyuna Kwon
,
Tim Hsu
,
Wenyu Sun
,
Wonseok Jeong
,
Fikret Aydin
,
James Chapman
,
Xiaohong Chen
,
Vincenzo Lordi
,
Matthew R. Carbone
,
Deyu Lu
,
Fei Zhou
,
Tuan Anh Pham
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1088/2632-2153/ad8c10
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1088/2632-2153/ad8c10
Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse prediction of precise structures from spectroscopic data remains a formidable challenge. In this study, we introduce a framework that combines generative artificial intelligence models with XANES spectroscopy to predict three-dimensional atomic structures of disordered systems, using amorphous carbon ( a -C) as a model system. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method, to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of a -C as a representative material system from the target XANES spectra. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e. with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1088/2632-2153/ad8c10
- OA Status
- gold
- Cited By
- 9
- References
- 81
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4403822421
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4403822421Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1088/2632-2153/ad8c10Digital Object Identifier
- Title
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Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion modelsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-10-28Full publication date if available
- Authors
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Hyuna Kwon, Tim Hsu, Wenyu Sun, Wonseok Jeong, Fikret Aydin, James Chapman, Xiaohong Chen, Vincenzo Lordi, Matthew R. Carbone, Deyu Lu, Fei Zhou, Tuan Anh PhamList of authors in order
- Landing page
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https://doi.org/10.1088/2632-2153/ad8c10Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1088/2632-2153/ad8c10Direct OA link when available
- Concepts
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XANES, Spectroscopy, X-ray absorption spectroscopy, Atomic units, Materials science, Computer science, Absorption spectroscopy, Physics, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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9Total citation count in OpenAlex
- Citations by year (recent)
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2025: 7, 2024: 2Per-year citation counts (last 5 years)
- References (count)
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81Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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