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arXiv · 2408.15981

Optimal Low-dimensional Approximation of Transfer Operators via Flow Matching: Computation and Error Analysis

Zhicheng Zhang·Ling Guo·Hao Wu
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Abstract

Reaction coordinates (RCs) are low-dimensional representations of complex dynamical systems that capture their long-term dynamics. In this work, we focus on the criteria of lumpability and decomposability, previously established for assessing RCs, and propose a new flow matching approach for the analysis and optimization of reaction coordinates based on these criteria. This method effectively utilizes data to quantitatively determine whether a given RC satisfies these criteria and enables end-to-end optimization of the reaction coordinate mapping model. Furthermore, we provide a theoretical analysis of the relationship between the loss function used in our approach and the operator error induced by dimension reduction.

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Zhicheng Zhang, Ling Guo, Hao Wu. 2024-08-28. Optimal Low-dimensional Approximation of Transfer Operators via Flow Matching: Computation and Error Analysis. https://arxiv.org/abs/2408.15981

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