Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
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 de...
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| Veröffentlicht in: | The Journal of chemical physics 2023-07, Vol.159 (1) |
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| container_title | The Journal of chemical physics |
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| creator | Krondorfer, Johannes K. Binder, Christian W. Hauser, Andreas W. |
| description | 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 CH4 and N2. |
| doi_str_mv | 10.1063/5.0154989 |
| format | Article |
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| issn | 0021-9606 1089-7690 |
| language | eng |
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| source | Alma/SFX Local Collection; AIP Journals (American Institute of Physics) |
| subjects | Adsorption Algorithms Biological Transport Diffusion Gas transport Gaussian process Graphene Learning Physics Porosity Porous materials Potential energy Symmetry Transport phenomena |
| title | Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials |
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