Accurate estimates of dynamical statistics using memory
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866916419562635264 |
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| author | Lorpaiboon, Chatipat Guo, Spencer C. Strahan, John Weare, Jonathan Dinner, Aaron R. |
| author_facet | Lorpaiboon, Chatipat Guo, Spencer C. Strahan, John Weare, Jonathan Dinner, Aaron R. |
| contents | Many chemical reactions and molecular processes occur on timescales that are significantly longer than those accessible by direct simulation. One successful approach to estimating dynamical statistics for such processes is to use many short time series observations of the system to construct a Markov state model (MSM), which approximates the dynamics of the system as memoryless transitions between a set of discrete states. The dynamical Galerkin approximation (DGA) generalizes MSMs for the problem of calculating dynamical statistics, such as committors and mean first passage times, by replacing the set of discrete states with a projection onto a basis. Because the projected dynamics are generally not memoryless, the Markov approximation can result in significant systematic error. Inspired by quasi-Markov state models, which employ the generalized master equation to encode memory resulting from the projection, we reformulate DGA to account for memory and analyze its performance on two systems: a two-dimensional triple well and helix-to-helix transitions of the AIB$_9$ peptide. We demonstrate that our method is robust to the choice of basis and can decrease the time series length required to obtain accurate kinetics by an order of magnitude. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_07881 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Accurate estimates of dynamical statistics using memory Lorpaiboon, Chatipat Guo, Spencer C. Strahan, John Weare, Jonathan Dinner, Aaron R. Computational Physics Statistical Mechanics Chemical Physics Data Analysis, Statistics and Probability Many chemical reactions and molecular processes occur on timescales that are significantly longer than those accessible by direct simulation. One successful approach to estimating dynamical statistics for such processes is to use many short time series observations of the system to construct a Markov state model (MSM), which approximates the dynamics of the system as memoryless transitions between a set of discrete states. The dynamical Galerkin approximation (DGA) generalizes MSMs for the problem of calculating dynamical statistics, such as committors and mean first passage times, by replacing the set of discrete states with a projection onto a basis. Because the projected dynamics are generally not memoryless, the Markov approximation can result in significant systematic error. Inspired by quasi-Markov state models, which employ the generalized master equation to encode memory resulting from the projection, we reformulate DGA to account for memory and analyze its performance on two systems: a two-dimensional triple well and helix-to-helix transitions of the AIB$_9$ peptide. We demonstrate that our method is robust to the choice of basis and can decrease the time series length required to obtain accurate kinetics by an order of magnitude. |
| title | Accurate estimates of dynamical statistics using memory |
| topic | Computational Physics Statistical Mechanics Chemical Physics Data Analysis, Statistics and Probability |
| url | https://arxiv.org/abs/2311.07881 |