Flow Matching Approach to Reaction Coordinate Evaluation and Optimization

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.