Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
Fuente:
arXiv
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866916588613009408 |
|---|---|
| author | Krondorfer, Johannes K. Binder, Christian W. Hauser, Andreas W. |
| author_facet | Krondorfer, Johannes K. Binder, Christian W. Hauser, Andreas W. |
| contents | The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In this article, a new algorithm is presented, specifically developed for gas transport phenomena, which allows for a highly cost-effective determination of molecular potential energy surfaces. It is based on a symmetry-enhanced version of Gaussian Process Regression with embedded gradient information and employs an active learning strategy to keep the number of single point evaluations as low as possible. The performance of the algorithm is tested for a selection of gas sieving scenarios on porous, N-functionalized graphene and for the intermolecular interaction of CH$_4$ and N$_2$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_16475 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials Krondorfer, Johannes K. Binder, Christian W. Hauser, Andreas W. Chemical Physics Materials Science Computational Physics The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In this article, a new algorithm is presented, specifically developed for gas transport phenomena, which allows for a highly cost-effective determination of molecular potential energy surfaces. It is based on a symmetry-enhanced version of Gaussian Process Regression with embedded gradient information and employs an active learning strategy to keep the number of single point evaluations as low as possible. The performance of the algorithm is tested for a selection of gas sieving scenarios on porous, N-functionalized graphene and for the intermolecular interaction of CH$_4$ and N$_2$. |
| title | Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials |
| topic | Chemical Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2501.16475 |