Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo
Bayesian-inference-based approaches, in particular the random-walk Markov Chain Monte Carlo (MCMC) method, have received much attention recently for X-ray scattering analysis. Hamiltonian MCMC, a state-of-the-art development in the field of MCMC, has become popular in recent years. It utilizes Hamil...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2022-05-01
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| Series: | Journal of Synchrotron Radiation |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600577522003034 |
| _version_ | 1818030507645992960 |
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| author | Zhang Jiang Jin Wang Matthew V. Tirrell Juan J. de Pablo Wei Chen |
| author_facet | Zhang Jiang Jin Wang Matthew V. Tirrell Juan J. de Pablo Wei Chen |
| author_sort | Zhang Jiang |
| collection | DOAJ |
| description | Bayesian-inference-based approaches, in particular the random-walk Markov Chain Monte Carlo (MCMC) method, have received much attention recently for X-ray scattering analysis. Hamiltonian MCMC, a state-of-the-art development in the field of MCMC, has become popular in recent years. It utilizes Hamiltonian dynamics for indirect but much more efficient drawings of the model parameters. We described the principle of the Hamiltonian MCMC for inversion problems in X-ray scattering analysis by estimating high-dimensional models for several motivating scenarios in small-angle X-ray scattering, reflectivity, and X-ray fluorescence holography. Hamiltonian MCMC with appropriate preconditioning can deliver superior performance over the random-walk MCMC, and thus can be used as an efficient tool for the statistical analysis of the parameter distributions, as well as model predictions and confidence analysis. |
| first_indexed | 2024-12-10T05:36:41Z |
| format | Article |
| id | doaj.art-0ad20fa8f68d4cb4bd0980f3bcf55404 |
| institution | Directory Open Access Journal |
| issn | 1600-5775 |
| language | English |
| last_indexed | 2024-12-10T05:36:41Z |
| publishDate | 2022-05-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Journal of Synchrotron Radiation |
| spelling | doaj.art-0ad20fa8f68d4cb4bd0980f3bcf554042022-12-22T02:00:24ZengInternational Union of CrystallographyJournal of Synchrotron Radiation1600-57752022-05-0129372173110.1107/S1600577522003034ju5043Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte CarloZhang Jiang0Jin Wang1Matthew V. Tirrell2Juan J. de Pablo3Wei Chen4X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439, USAX-ray Science Division, Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439, USAMaterials Science Division, Argonne National Laboratory, Lemont, IL 60439, USAMaterials Science Division, Argonne National Laboratory, Lemont, IL 60439, USAMaterials Science Division, Argonne National Laboratory, Lemont, IL 60439, USABayesian-inference-based approaches, in particular the random-walk Markov Chain Monte Carlo (MCMC) method, have received much attention recently for X-ray scattering analysis. Hamiltonian MCMC, a state-of-the-art development in the field of MCMC, has become popular in recent years. It utilizes Hamiltonian dynamics for indirect but much more efficient drawings of the model parameters. We described the principle of the Hamiltonian MCMC for inversion problems in X-ray scattering analysis by estimating high-dimensional models for several motivating scenarios in small-angle X-ray scattering, reflectivity, and X-ray fluorescence holography. Hamiltonian MCMC with appropriate preconditioning can deliver superior performance over the random-walk MCMC, and thus can be used as an efficient tool for the statistical analysis of the parameter distributions, as well as model predictions and confidence analysis.http://scripts.iucr.org/cgi-bin/paper?S1600577522003034small-angle x-ray scatteringx-ray reflectivitymarkov chain monte carlo |
| spellingShingle | Zhang Jiang Jin Wang Matthew V. Tirrell Juan J. de Pablo Wei Chen Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo Journal of Synchrotron Radiation small-angle x-ray scattering x-ray reflectivity markov chain monte carlo |
| title | Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo |
| title_full | Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo |
| title_fullStr | Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo |
| title_full_unstemmed | Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo |
| title_short | Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo |
| title_sort | parameter estimation for x ray scattering analysis with hamiltonian markov chain monte carlo |
| topic | small-angle x-ray scattering x-ray reflectivity markov chain monte carlo |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600577522003034 |
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