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Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Abstract : We analyze and propose variants of the Adaptive Biasing Force method. First, we prove the convergence of a version of the algorithm where the biasing force is estimated using a weighted occupation measure, with an explicit asymptotic variance. Second, we propose a new flavour of the algorithm adapted to high dimensional reaction coordinates, for which the standard approaches suffer from the curse of dimensionality. More precisely, the free energy is approximated by a sum of tensor products of one-dimensional functions. The consistency of the tensor approximation is established. Numerical experiments on 5-dimensional reaction coordinates demonstrate that the method is indeed able to capture correlations between them.
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Preprints, Working Papers, ...
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https://hal.archives-ouvertes.fr/hal-02314426
Contributor : Pierre Monmarché Connect in order to contact the contributor
Submitted on : Friday, November 19, 2021 - 10:00:49 PM
Last modification on : Friday, January 21, 2022 - 3:18:56 AM

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TABF_v19-11-21.pdf
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  • HAL Id : hal-02314426, version 3

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Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché. Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias. 2021. ⟨hal-02314426v3⟩

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