Expanding Universal Machine Learning Interatomic Potentials to 97 Elements Towards Nuclear Applications
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866910039596335104 |
|---|---|
| author | Kuroda, Naoya Ishihara, Kenji Shiota, Tomoya Mizukami, Wataru |
| author_facet | Kuroda, Naoya Ishihara, Kenji Shiota, Tomoya Mizukami, Wataru |
| contents | Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table are becoming increasingly commonplace. However, existing large-scale datasets have limited or no coverage of heavy elements such as minor actinides crucial in the nuclear field, and universal MLIPs are typically limited to 89 elements. Here, we constructed a heavy element dataset HE26 containing minor actinides, based on experimental and computational literature data. By integrating this with existing molecular and crystal datasets, we developed an open-source universal MLIP covering 97 elements, the broadest elemental coverage to date. The resulting model showed strong performance on the inorganic MPtrj and organic OFF23 test sets and promising accuracy on HE26. The dataset and model open a pathway toward the development of energy resources and the design of novel materials, such as actinide-based high-entropy ceramics, in the nuclear field. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_03223 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Expanding Universal Machine Learning Interatomic Potentials to 97 Elements Towards Nuclear Applications Kuroda, Naoya Ishihara, Kenji Shiota, Tomoya Mizukami, Wataru Chemical Physics Materials Science Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table are becoming increasingly commonplace. However, existing large-scale datasets have limited or no coverage of heavy elements such as minor actinides crucial in the nuclear field, and universal MLIPs are typically limited to 89 elements. Here, we constructed a heavy element dataset HE26 containing minor actinides, based on experimental and computational literature data. By integrating this with existing molecular and crystal datasets, we developed an open-source universal MLIP covering 97 elements, the broadest elemental coverage to date. The resulting model showed strong performance on the inorganic MPtrj and organic OFF23 test sets and promising accuracy on HE26. The dataset and model open a pathway toward the development of energy resources and the design of novel materials, such as actinide-based high-entropy ceramics, in the nuclear field. |
| title | Expanding Universal Machine Learning Interatomic Potentials to 97 Elements Towards Nuclear Applications |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2603.03223 |