Tensor-based computation of metastable and coherent sets

被引:9
作者
Nueske, Feliks [1 ,2 ,3 ]
Gelss, Patrick [4 ]
Klus, Stefan [5 ]
Clementi, Cecilia [1 ,2 ,6 ]
机构
[1] Rice Univ, Ctr Theoret Biol Phys, Houston, TX 77005 USA
[2] Rice Univ, Dept Chem, Houston, TX 77005 USA
[3] Paderborn Univ, Inst Math, D-33100 Paderborn, Germany
[4] Free Univ Berlin, Dept Math & Comp Sci, D-14195 Berlin, Germany
[5] Univ Surrey, Dept Math, Guildford GU2 7XH, Surrey, England
[6] Free Univ Berlin, Dept Phys, D-14195 Berlin, Germany
基金
美国国家科学基金会;
关键词
Koopman operator; Extended dynamic mode decomposition; Tensor networks; Tensor-train format; Dynamical systems; Molecular dynamics; VARIATIONAL APPROACH; MODEL-REDUCTION; MASTER EQUATION; APPROXIMATION; PRODUCT; SYSTEMS;
D O I
10.1016/j.physd.2021.133018
中图分类号
O29 [应用数学];
学科分类号
070104 ;
摘要
Recent years have seen rapid advances in the data-driven analysis of dynamical systems based on Koopman operator theory and related approaches. On the other hand, low-rank tensor product approximations - in particular the tensor train (TT) format - have become a valuable tool for the solution of large-scale problems in a number of fields. In this work, we combine Koopman-based models and the TT format, enabling their application to high-dimensional problems in conjunction with a rich set of basis functions or features. We derive efficient algorithms to obtain a reduced matrix representation of the system's evolution operator starting from an appropriate low-rank representation of the data. These algorithms can be applied to both stationary and non-stationary systems. We establish the infinite-data limit of these matrix representations, and demonstrate our methods' capabilities using several benchmark data sets. (C) 2021 Elsevier B.V. All rights reserved.
引用
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页数:21
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