Analysis of an adaptive biasing force method based on self-interacting dynamics
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Publication:2201502
DOI10.1214/20-EJP490zbMATH Open1459.60157arXiv1910.04428OpenAlexW2980123214MaRDI QIDQ2201502FDOQ2201502
Pierre Monmarché, Michel Benaïm, Charles-Edouard Bréhier
Publication date: 29 September 2020
Published in: Electronic Journal of Probability (Search for Journal in Brave)
Abstract: This article fills a gap in the mathematical analysis of Adaptive Biasing algorithms, which are extensively used in molecular dynamics computations. Given a reaction coordinate, ideally, the bias in the overdamped Langevin dynamics would be given by the gradient of the associated free energy function, which is unknown. We consider an adaptive biased version of the overdamped dynamics, where the bias depends on the past of the trajectory and is designed to approximate the free energy. The main result of this article is the consistency and efficiency of this approach. More precisely we prove the almost sure convergence of the bias as time goes to infinity, and that the limit is close to the ideal bias, as an auxiliary parameter of the algorithm goes to . The proof is based on interpreting the process as a self-interacting dynamics, and on the study of a non-trivial fixed point problem for the limiting flow obtained using the ODE method.
Full work available at URL: https://arxiv.org/abs/1910.04428
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Cites Work
- Functional analysis, Sobolev spaces and partial differential equations
- Analysis and Geometry of Markov Diffusion Operators
- Metastability
- Self-interacting diffusions. II: Convergence in law.
- Self-interacting diffusions.
- Self-interacting diffusions. III: Symmetric interactions
- Self-repelling diffusions via an infinite dimensional approach
- Stochastic algorithms
- Two Mathematical Tools to Analyze Metastable Stochastic Processes
- Free energy computations. A mathematical perspective
- Partial differential equations and stochastic methods in molecular dynamics
- Title not available (Why is that?)
- Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors
- Long-time convergence of an adaptive biasing force method
- Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
- A general two-scale criteria for logarithmic Sobolev inequalities
- Self-interacting diffusions. IV: Rate of convergence
- Asymptotic pseudotrajectories and chain recurrent flows, with applications
- The ODE method for some self-interacting diffusions on \(\mathbb R^d\)
- Stochastic approximation of quasi-stationary distributions on compact spaces and applications
- Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process
- Long-time convergence of an adaptive biasing force method: the bi-channel case
- A stochastic approximation approach to quasi-stationary distributions on finite spaces
- Transition manifolds of complex metastable systems. Theory and data-driven computation of effective dynamics
- Convergence analysis of adaptive biasing potential methods for diffusion processes
- An approximation scheme for quasi-stationary distributions of killed diffusions
- Convergence of adaptive biasing potential methods for diffusions
- Long-time convergence of an adaptive biasing force method: Variance reduction by Helmholtz projection
- Variance Reduction Result for a Projected Adaptive Biasing Force Method
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