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Learning Collective Variables and Coarse Grained Models
Modeling rare events. Discovering reaction pathways, slow variables, and committor probabilities with machine learning
Christophe Chipot, CNRS and Université de Nancy
Friday, April 26, 2024
Abstract: At the atomic level, simulating transitions between metastable states of the free-energy landscape, often hindered by slow molecular processes, poses a formidable challenge. Overcoming the associated free-energy barriers and accelerating the underlying dynamics is commonly addressed by importance-sampling schemes, which necessitate adequately defined reaction-coordinate models within compact, low-dimensional sets of collective variables (CVs). While traditional approaches rely on human intuition for dimensionality reduction, recent machine-learning (ML) algorithms provide robust alternatives. We compare two variational data-driven ML methods, state-free reversible variational approach for Markov processes networks (SRVs) and variational committor-based neural networks (VCNs), to capture the slowest decorrelating CV and committor probability in a paradigmatic transition between metastable states. Examining simple model systems, both methods demonstrate the capacity to discover relevant descriptors and are adaptable to importance-sampling schemes using a reweighting algorithm that approximates the kinetic properties of the transition.