Automated and Efficient Sampling of Chemical Reaction Space Article Swipe
Minhyeok Lee
,
Umit Volkan Ucak
,
Jinyoung Jeong
,
Islambek Ashyrmamatov
,
Juyong Lee
,
Eunji Sim
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1002/advs.202409009
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1002/advs.202409009
Machine learning interatomic potentials (MLIPs) promise quantum‐level accuracy at classical force field speeds, but their performance hinges on the quality and diversity of training data. An efficient and fully automated approach to sample chemical reaction space without relying on human intuition, addressing a critical gap in MLIP development is presented. The method combines the speed of tight‐binding calculations with selective high‐level refinement, generating diverse datasets that capture both equilibrium and reactive regions of potential energy surfaces. By employing single‐ended growing string and nudged elastic band methods, reaction pathways previously underrepresented in MLIP training sets, particularly near transition states are systematically explored. This approach yields datasets with rich structural and chemical diversity, essential for robust MLIP development. Open‐source code is provided for the entire workflow, facilitating the integration of the approach into existing MLIP development pipelines.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/advs.202409009
- OA Status
- gold
- Cited By
- 4
- References
- 52
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4406330162Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/advs.202409009Digital Object Identifier
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Automated and Efficient Sampling of Chemical Reaction SpaceWork title
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articleOpenAlex work type
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enPrimary language
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2025Year of publication
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2025-01-13Full publication date if available
- Authors
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Minhyeok Lee, Umit Volkan Ucak, Jinyoung Jeong, Islambek Ashyrmamatov, Juyong Lee, Eunji SimList of authors in order
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https://doi.org/10.1002/advs.202409009Publisher landing page
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://doi.org/10.1002/advs.202409009Direct OA link when available
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Chemical space, Sampling (signal processing), Space (punctuation), Computer science, Biochemical engineering, Environmental science, Process engineering, Chemistry, Engineering, Telecommunications, Drug discovery, Biochemistry, Operating system, DetectorTop concepts (fields/topics) attached by OpenAlex
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4Total citation count in OpenAlex
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2025: 4Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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