Variational Characterization and Identification of Reaction Coordinates in Stochastic Systems

Abstract

Reaction coordinates are indicators of hidden, low-dimensional mechanisms that govern the long-term behavior of high-dimensional stochastic systems. We present a novel, very general characterization of these coordinates and provide conditions for their existence. We show that these conditions are ful�lled for slow-fast systems, metastable systems, and other systems with known good reaction coordinates. Further, we formulate these conditions as a variational principle, i.e., de�ne a loss function whose minimizers are optimal reaction coordinates. Remarkably, the numerical e�ort required to evaluate the loss function scales only with the complexity of the underlying, low-dimensional mechanism, and not with that of the full system. In summary, we provide the theoretical foundation for an e�cient computation of reaction coordinates via modern machine learning techniques

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