Zobrazeno 1 - 10
of 149
pro vyhledávání: '"Tony Lelièvre"'
Autor:
Charles-Edouard, Bréhier, Maxime, Gazeau, Ludovic, Goudenège, Tony, Lelièvre, Mathias, Rousset
We introduce a generalization of the Adaptive Multilevel Splitting algorithm in the discrete time dynamic setting, namely when it is applied to sample rare events associated with paths of Markov chains. By interpreting the algorithm as a sequential s
Externí odkaz:
http://arxiv.org/abs/1505.02674
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outsta
Publikováno v:
MRS Communications
MRS Communications, 2022, ⟨10.1557/s43579-022-00207-3⟩
MRS Communications, 2022, ⟨10.1557/s43579-022-00207-3⟩
View-only version available at https://rdcu.be/cSBls. International audience Molecular dynamics (MD) methods are used to sample the time evolution of complex molecular systems, namely the transition events between configuration states. When these sta
Publikováno v:
IMA Journal of Numerical Analysis. 43:737-788
We propose new Markov chain Monte Carlo (MCMC) algorithms to sample probability distributions on submanifolds, which generalize previous methods by allowing the use of set-valued maps in the proposal step of the MCMC algorithms. The motivation for th
Publikováno v:
Annals of Applied Probability
Annals of Applied Probability, 2022, 32 (5), ⟨10.1214/21-AAP1775⟩
Annals of Applied Probability, 2022, 32 (5), ⟨10.1214/21-AAP1775⟩
International audience 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 asym
Publikováno v:
Stochastic Processes and their Applications.
Stochastic Processes and their Applications
Stochastic Processes and their Applications, Elsevier, In press, 144, pp.173-201
Stochastic Processes and their Applications, 2022, 144, pp.173-201. ⟨10.1016/j.spa.2021.11.005⟩
Stochastic Processes and their Applications
Stochastic Processes and their Applications, Elsevier, In press, 144, pp.173-201
Stochastic Processes and their Applications, 2022, 144, pp.173-201. ⟨10.1016/j.spa.2021.11.005⟩
Consider the Langevin process, described by a vector (position,momentum) in $\mathbb{R}^{d}\times\mathbb{R}^d$. Let $\mathcal O$ be a $\mathcal{C}^2$ open bounded and connected set of $\mathbb{R}^d$. We prove the compactness of the semigroup of the L
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩
Journal of Chemical Theory and Computation, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩
Journal of Chemical Theory and Computation, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩
Free energy biasing methods have proven to be powerful tools to accelerate the simulation of important conformational changes of molecules by modifying the sampling measure. However, most of these methods rely on the prior knowledge of low-dimensiona
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6eef6eff113fa399e5d0c78b3c41b741
https://hal.archives-ouvertes.fr/hal-03207673
https://hal.archives-ouvertes.fr/hal-03207673
Publikováno v:
Journal of Evolution Equations
Journal of Evolution Equations, Springer Verlag, 2022, 22 (38), ⟨10.1007/s00028-022-00796-5⟩
Journal of Evolution Equations, 2022, 22 (38), ⟨10.1007/s00028-022-00796-5⟩
Journal of Evolution Equations, Springer Verlag, 2022, 22 (38), ⟨10.1007/s00028-022-00796-5⟩
Journal of Evolution Equations, 2022, 22 (38), ⟨10.1007/s00028-022-00796-5⟩
International audience We consider classical solutions of the kinetic Fokker-Planck equation on a bounded domain $\mathcal O \subset \mathbb{R}^d$ in position, and we obtain a probabilistic representation of the solutions using the Langevin diffusion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::647552ac92194ee824d1e061aaa05d2b
https://hal.archives-ouvertes.fr/hal-02974421
https://hal.archives-ouvertes.fr/hal-02974421
Publikováno v:
Living Journal of Computational Molecular Science. 4
Publikováno v:
Stochastics and Partial Differential Equations: Analysis and Computations
Stochastics and Partial Differential Equations: Analysis and Computations, 2022, 10 (1), pp.317-357. ⟨10.1007/s40072-021-00202-0⟩
Stochastics and Partial Differential Equations: Analysis and Computations, 2022, 10 (1), pp.317-357. ⟨10.1007/s40072-021-00202-0⟩
We consider the first exit point distribution from a bounded domain $$\Omega $$ of the stochastic process $$(X_t)_{t\ge 0}$$ solution to the overdamped Langevin dynamics $$\begin{aligned} d X_t = -\nabla f(X_t) d t + \sqrt{h} \ d B_t \end{aligned}$$
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0a159ad6b245403b0979d4424004042
https://hal.science/hal-03058529/document
https://hal.science/hal-03058529/document