<ul><li>Flow matching for reaction coordinates (FMRC) is a new deep learning algorithm for identifying optimal reaction coordinates (RC) in biomolecular reversible dynamics.</li><li>FMRC utilizes lumpability and decomposability principles reformulated into a conditional probability framework for efficient data-driven optimization.</li><li>While not explicitly learning the transfer operator or its eigenfunctions, FMRC encodes the dynamics of leading eigenfunctions into a low-dimensional RC space.</li><li>FMRC outperforms several state-of-the-art algorithms in constructing Markov state models (MSM) in biomolecular systems and demonstrates potential applications in enhanced sampling and MSM construction.</li></ul>

Flow Matching for Optimal Reaction Coordinates of Biomolecular System

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