Tony Lelièvre

138
Documents

Presentation

Publications

Publications

Analyzing multimodal probability measures with autoencoders

Tony Lelièvre , Thomas Pigeon , Gabriel Stoltz , Wei Zhang
Journal of Physical Chemistry B, 2024, 128 (11), pp.2607-2631. ⟨10.1021/acs.jpcb.3c07075⟩
Journal articles hal-04230596 v1
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Reduced basis method for non-symmetric eigenvalue problems: application to the multigroup neutron diffusion equations

Yonah Conjungo Taumhas , Geneviève Dusson , Virginie Ehrlacher , Tony Lelièvre , François Madiot
ESAIM: Mathematical Modelling and Numerical Analysis, 2024, 58 (5), pp.1959-1987. ⟨10.1051/m2an/2024055⟩
Journal articles cea-04156959 v1

Using Witten Laplacians to locate index-1 saddle points

Tony Lelièvre , Panos Parpas
SIAM Journal on Scientific Computing, 2024, 46 (2), pp.A770-A797. ⟨10.1137/22M1541964⟩
Journal articles hal-03909090 v1
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Estimation of statistics of transitions and Hill relation for Langevin dynamics

Tony Lelièvre , Mouad Ramil , Julien Reygner
Annales de l'Institut Henri Poincaré (B) Probabilités et Statistiques, 2024, 60 (3), ⟨10.1214/23-AIHP1370⟩
Journal articles hal-03659510 v4

Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects

Olga Gorynina , Frédéric Legoll , Tony Lelièvre , Danny Perez
Comptes Rendus. Mécanique, 2023, 351 (S1), pp.479-503. ⟨10.5802/crmeca.220⟩
Journal articles hal-03909092 v1

Multiple projection MCMC algorithms on submanifolds

Tony Lelièvre , Gabriel Stoltz , Wei Zhang
IMA Journal of Numerical Analysis, 2023, 43 (2), pp.737-788. ⟨10.1093/imanum/drac006⟩
Journal articles hal-02515267 v1
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Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics

Thomas Pigeon , Gabriel Stoltz , Manuel Corral-Valero , Ani Anciaux-Sedrakian , Maxime Moreaud et al.
Journal of Chemical Theory and Computation, 2023, 19 (12), pp.3538-3550. ⟨10.1021/acs.jctc.3c00280⟩
Journal articles hal-04190303 v1

Unbiasing Hamiltonian Monte Carlo algorithms for a general Hamiltonian function

Tony Lelièvre , Régis Santet , Gabriel Stoltz
Foundations of Computational Mathematics, 2023, ⟨10.1007/s10208-024-09677-4⟩
Journal articles hal-04050146 v1

On the Hill relation and the mean reaction time for metastable processes

Manon Baudel , Arnaud Guyader , Tony Lelièvre
Stochastic Processes and their Applications, 2023, 155, pp.393-436. ⟨10.1016/j.spa.2022.10.014⟩
Journal articles hal-02921281 v1

Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states

Zineb Belkacemi , Marc Bianciotto , Hervé Minoux , Tony Lelièvre , Gabriel Stoltz et al.
The Journal of Chemical Physics, 2023, 159, pp.024122. ⟨10.1063/5.0151053⟩
Journal articles hal-04118079 v1
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Generative methods for sampling transition paths in molecular dynamics

Tony Lelièvre , Geneviève Robin , Inass Sekkat , Gabriel Stoltz , Gabriel Victorino Cardoso
ESAIM: Proceedings, 2023, 73, pp.238-256. ⟨10.1051/proc/202373238⟩
Journal articles hal-03661671 v1

Enhanced sampling methods for molecular dynamics simulations

Jérôme Hénin , Tony Lelièvre , Michael Shirts , Omar Valsson , Lucie Delemotte
Living Journal of Computational Molecular Science, 2022, 4 (1), ⟨10.33011/livecoms.4.1.1583⟩
Journal articles hal-03595710 v1
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Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Virginie Ehrlacher , Tony Lelièvre , Pierre Monmarché
The Annals of Applied Probability, 2022, 32 (5), ⟨10.1214/21-AAP1775⟩
Journal articles hal-02314426 v3
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An adaptive parareal algorithm: application to the simulation of molecular dynamics trajectories

Frédéric Legoll , Tony Lelièvre , Upanshu Sharma
SIAM Journal on Scientific Computing, 2022, 44 (1), pp.B146-B176. ⟨10.1137/21M1412979⟩
Journal articles hal-03189428 v2
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Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics

Mouad Ramil , Tony Lelièvre , Julien Reygner
MRS Communications, 2022, ⟨10.1557/s43579-022-00207-3⟩
Journal articles hal-03747075 v1

Chasing Collective Variables using Autoencoders and biased trajectories

Zineb Belkacemi , Paraskevi Gkeka , Tony Lelièvre , Gabriel Stoltz
Journal of Chemical Theory and Computation, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩
Journal articles hal-03207673 v1

A probabilistic study of the kinetic Fokker-Planck equation in cylindrical domains

Tony Lelièvre , Mouad Ramil , Julien Reygner
Journal of Evolution Equations, 2022, 22 (38), ⟨10.1007/s00028-022-00796-5⟩
Journal articles hal-02974421 v1
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The exit from a metastable state: concentration of the exit point distribution on the low energy saddle points, part 2

Tony Lelièvre , Dorian Le Peutrec , Boris Nectoux
Stochastics and Partial Differential Equations: Analysis and Computations, 2022, 10 (1), pp.317-357. ⟨10.1007/s40072-021-00202-0⟩
Journal articles hal-03058529 v1
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Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence

Tony Lelièvre , Mouad Ramil , Julien Reygner
Stochastic Processes and their Applications, 2022, 144, pp.173-201. ⟨10.1016/j.spa.2021.11.005⟩
Journal articles hal-03123442 v3

Convergence of metadynamics: discussion of the adiabatic hypothesis

Benjamin Jourdain , Tony Lelièvre , Pierre-André Zitt
The Annals of Applied Probability, 2021, 31 (5), pp.2441-2477. ⟨10.1214/20-AAP1652⟩
Journal articles hal-02104961 v1

Stochastic homogenization of a scalar viscoelastic model exhibiting stress-strain hysteresis

Thomas J. Hudson , Frédéric Legoll , Tony Lelièvre
ESAIM: Mathematical Modelling and Numerical Analysis, 2020, 54 (3), pp.879-928. ⟨10.1051/m2an/2019081⟩
Journal articles hal-01710772 v1
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The exit from a metastable state: Concentration of the exit point distribution on the low energy saddle points, part 1

Giacomo Di Gesù , Tony Lelièvre , Dorian Le Peutrec , Boris Nectoux
Journal de Mathématiques Pures et Appliquées, 2020, 138, pp.242-306. ⟨10.1016/j.matpur.2019.06.003⟩
Journal articles hal-02383232 v2

Analysis of a micro-macro acceleration method with minimum relative entropy moment matching

Tony Lelièvre , Giovanni Samaey , Przemysław Zieliński
Stochastic Processes and their Applications, 2020, 130 (6), pp.3753-3801. ⟨10.1016/j.spa.2019.10.008⟩
Journal articles hal-01680761 v1

Parareal computation of stochastic differential equations with time-scale separation: a numerical convergence study

Frédéric Legoll , Tony Lelièvre , Keith Myerscough , Giovanni Samaey
Computing and Visualization in Science, 2020, 23, pp.9. ⟨10.1007/s00791-020-00329-y⟩
Journal articles hal-02421240 v1

Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

Paraskevi Gkeka , Gabriel Stoltz , Amir Barati Farimani , Zineb Belkacemi , Michele Ceriotti et al.
Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00355⟩
Journal articles hal-02544153 v1

Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems

Zofia Trstanova , Ben Leimkuhler , Tony Lelièvre
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2020, 476 (2233), ⟨10.1098/rspa.2019.0036⟩
Journal articles hal-02104963 v1

Hybrid Monte Carlo methods for sampling probability measures on submanifolds

Tony Lelièvre , Mathias Rousset , Gabriel Stoltz
Numerische Mathematik, 2019, 143 (2), pp.379-421. ⟨10.1007/s00211-019-01056-4⟩
Journal articles hal-01832820 v1
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gen.parRep: a first implementation of the Generalized Parallel Replica dynamics for the long time simulation of metastable biochemical systems

Florent Hédin , Tony Lelièvre
Computer Physics Communications, In press, 239, pp.311-324. ⟨10.1016/j.cpc.2019.01.005⟩
Journal articles hal-01832823 v1
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On a new class of score functions to estimate tail probabilities of some stochastic processes with Adaptive Multilevel Splitting

Charles-Edouard Bréhier , Tony Lelièvre
Chaos: An Interdisciplinary Journal of Nonlinear Science, 2019, 29, pp.033126. ⟨10.1063/1.5081440⟩
Journal articles hal-01923385 v1

Sharp asymptotics of the first exit point density

Giacomo Di Gesù , Tony Lelièvre , Dorian Le Peutrec , Boris Nectoux
Annals of PDE, 2019, 5 (1), pp.5. ⟨10.1007/s40818-019-0059-2⟩
Journal articles hal-01548737 v1

Pathwise Estimates for Effective Dynamics: The Case of Nonlinear Vectorial Reaction Coordinates

Tony Lelièvre , Wei Zhang
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (3), pp.1019-1051. ⟨10.1137/18M1186034⟩
Journal articles hal-02383239 v1

Effective dynamics for non-reversible stochastic differential equations: a quantitative study

Frédéric Legoll , Tony Lelièvre , Upanshu Sharma
Nonlinearity, 2019, 32 (12), pp.4779-4816. ⟨10.1088/1361-6544/ab34bf⟩
Journal articles hal-01883330 v1

Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide

Laura Lopes , Tony Lelièvre
Journal of Computational Chemistry, 2019, 40 (11), pp.1198-1208. ⟨10.1002/jcc.25778⟩
Journal articles hal-02383173 v1
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Central Limit Theorem for stationary Fleming–Viot particle systems in finite spaces

Tony Lelièvre , Loucas Pillaud-Vivien , Julien Reygner
ALEA : Latin American Journal of Probability and Mathematical Statistics, 2018, 15, pp.1163-1182. ⟨10.30757/ALEA.v15-43⟩
Journal articles hal-01812120 v2

Convergence and efficiency of adaptive importance sampling techniques with partial biasing

Gersende Fort , Benjamin Jourdain , Tony Lelièvre , Gabriel Stoltz
Journal of Statistical Physics, 2018, 171 (2), pp.220-268. ⟨10.1007/s10955-018-1992-2⟩
Journal articles hal-01389996 v1
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A non linear approximation method for solving high dimensional partial differential equations: Application in finance

José Infante Acevedo , Tony Lelièvre
Mathematics and Computers in Simulation, 2018, 143, pp.14-34. ⟨10.1016/j.matcom.2016.07.013⟩
Journal articles hal-00861892 v2

Self-Healing Umbrella Sampling: Convergence and efficiency

Gersende Fort , Benjamin Jourdain , Tony Lelièvre , Gabriel Stoltz
Statistics and Computing, 2017, 27 (1), pp.147-168. ⟨10.1007/s11222-015-9613-2⟩
Journal articles hal-01073201 v1
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Adaptive multilevel splitting for Monte Carlo particle transport

Henri Louvin , Eric Dumonteil , Tony Lelièvre , Mathias Rousset , Cheikh M. Diop
EPJ N - Nuclear Sciences & Technologies, 2017, 3, pp.29. ⟨10.1051/epjn/2017022⟩
Journal articles cea-01794118 v1

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations

Tanfeng Zhao , Haohao Fu , Tony Lelièvre , Xueguang Shao , Christophe Chipot et al.
Journal of Chemical Theory and Computation, 2017, 13 (4), pp.1566 - 1576. ⟨10.1021/acs.jctc.7b00032⟩
Journal articles hal-01587011 v1

Pathwise estimates for an effective dynamics

Frédéric Legoll , Tony Lelièvre , Stefano Olla
Stochastic Processes and their Applications, 2017, 127 (9), pp.2841-2863. ⟨10.1016/j.spa.2017.01.001⟩
Journal articles hal-01314221 v1
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Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

Adrien Lesage , Tony Lelièvre , Gabriel Stoltz , Jérôme Hénin
Journal of Physical Chemistry B, 2017, 121 (15), pp.3676-3685. ⟨10.1021/acs.jpcb.6b10055⟩
Journal articles hal-01423958 v1
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Computation of sensitivities for the invariant measure of a parameter dependent diffusion

Roland Assaraf , Benjamin Jourdain , Tony Lelièvre , Raphaël Roux
Stochastics and Partial Differential Equations: Analysis and Computations, 2017, June 2018, 6 (2), pp.125-183. ⟨10.1007/s40072-017-0105-6⟩
Journal articles hal-01192862 v1

Variants of the Empirical Interpolation Method: Symmetric formulation, choice of norms and rectangular extension

Fabien Casenave , Alexandre Ern , Tony Lelièvre
Applied Mathematics Letters, 2016, 56, pp.23 - 28. ⟨10.1016/j.aml.2015.11.010⟩
Journal articles hal-01186039 v1

Jump Markov models and transition state theory: the quasi-stationary distribution approach

Giacomo Di Gesù , Tony Lelièvre , Dorian Le Peutrec , Boris Nectoux
Faraday Discussions, 2016, 195 (9), pp.469 - 495. ⟨10.1039/C6FD00120C⟩
Journal articles hal-01314233 v1

Variance Reduction Using Nonreversible Langevin Samplers

Andrew B. Duncan , Tony Lelièvre , Grigorios A. Pavliotis
Journal of Statistical Physics, 2016, 163 (3), pp.457 - 491. ⟨10.1007/s10955-016-1491-2⟩
Journal articles hal-01164466 v1

Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time

Ivan Teo , Christopher G. Mayne , Klaus Schulten , Tony Lelièvre
Journal of Chemical Theory and Computation, 2016, 12 (6), pp.2983 - 2989. ⟨10.1021/acs.jctc.6b00277⟩
Journal articles hal-01389074 v1
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Local and global solution for a nonlocal Fokker–Planck equation related to the adaptive biasing force process

Houssam Alrachid , Tony Lelièvre , Raafat Talhouk
Journal of Differential Equations, 2016, 260 (9), pp.7032 - 7058. ⟨10.1016/j.jde.2016.01.020⟩
Journal articles hal-01244976 v1

Partial differential equations and stochastic methods in molecular dynamics

Tony Lelièvre , Gabriel Stoltz
Acta Numerica, 2016, 25, pp.681-880. ⟨10.1017/S0962492916000039⟩
Journal articles hal-01334088 v1
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Unbiasedness of some generalized adaptive multilevel splitting algorithms

Charles-Edouard Bréhier , Maxime Gazeau , Ludovic Goudenège , Tony Lelièvre , Mathias Rousset
The Annals of Applied Probability, 2016, 26 (6), pp.3559 - 3601. ⟨10.1214/16-AAP1185⟩
Journal articles hal-01142704 v1

Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure

Ignacio G. Tejada , Laurent Brochard , Tony Lelièvre , Gabriel Stoltz , Frédéric Legoll et al.
Computer Methods in Applied Mechanics and Engineering, 2016, 305, pp.422 - 440. ⟨10.1016/j.cma.2016.03.011⟩
Journal articles hal-01196505 v1

A generalized parallel replica dynamics

Andrew J. Binder , Tony Lelièvre , Gideon Simpson
Journal of Computational Physics, 2015, 284, ⟨10.1016/j.jcp.2015.01.002⟩
Journal articles hal-00983282 v1
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Long-time convergence of an adaptive biasing force method: Variance reduction by Helmholtz projection

Houssam Alrachid , Tony Lelièvre
SMAI Journal of Computational Mathematics, 2015, 1, pp.55 - 82. ⟨10.5802/smai-jcm.4⟩
Journal articles hal-01151894 v1

Convergence of the Wang-Landau algorithm

Gersende Fort , Benjamin Jourdain , Estelle Kuhn , Tony Lelièvre , Gabriel Stoltz
Mathematics of Computation, 2015, 84 (295), pp.2297-2327. ⟨10.1090/S0025-5718-2015-02952-4⟩
Journal articles hal-01238595 v1
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Analysis of Adaptive Multilevel Splitting algorithms in an idealized case

Charles-Edouard Bréhier , Tony Lelièvre , Mathias Rousset
ESAIM: Probability and Statistics, 2015, 19, ⟨10.1051/ps/2014029⟩
Journal articles hal-00987297 v1

Optimal scaling for the transient phase of the random walk Metropolis algorithm: The mean-field limit

Benjamin Jourdain , Tony Lelièvre , Błażej Miasojedow
The Annals of Applied Probability, 2015, 25 (4), ⟨10.1214/14-AAP1048⟩
Journal articles hal-00748055 v1
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The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask

Jeffrey Comer , James C. Gumbart , Jérôme Hénin , Tony Lelièvre , Andrew Pohorille et al.
Journal of Physical Chemistry B, 2015, 119 (3), pp.1129-1151. ⟨10.1021/jp506633n⟩
Journal articles hal-01238593 v1

Low temperature asymptotics for Quasi-Stationary Distributions in a bounded domain

Tony Lelièvre , Francis Nier
Analysis & PDE, 2015, 8 (3), pp.561-628. ⟨10.2140/apde.2015.8.561⟩
Journal articles hal-00862624 v1

Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

Lingling Cao , Gabriel Stoltz , Tony Lelièvre , Mihai-Cosmin Marinica , Manuel Athènes
The Journal of Chemical Physics, 2014, 140 (12), pp. 129903 ⟨10.1063/1.4866811⟩
Journal articles hal-00870892 v1

Greedy Algorithms for High-Dimensional Eigenvalue Problems

Eric Cancès , Virginie Ehrlacher , Tony Lelièvre
Constructive Approximation, 2014, 40 (3), pp.387 - 423. ⟨10.1007/s00365-014-9266-y⟩
Journal articles hal-00809855 v1

Efficiency of the Wang-Landau Algorithm: A Simple Test Case

Gersende Fort , Benjamin Jourdain , Estelle Kuhn , Tony Lelièvre , Gabriel Stoltz
Applied Mathematics Research eXpress, 2014, 2014 (2), pp.275-311. ⟨10.1093/amrx/abu003⟩
Journal articles hal-00721886 v1

Macroscopic Limit of a One-Dimensional Model for Aging Fluids

David Benoit , Claude Le Bris , Tony Lelièvre
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2014, 12 (3), pp.1335 - 1378. ⟨10.1137/13094133X⟩
Journal articles hal-00873577 v1

A nonintrusive reduced basis method applied to aeroacoustic simulations

Fabien Casenave , Alexandre Ern , Tony Lelièvre
Advances in Computational Mathematics, 2014, 41 (5), pp.961 - 986. ⟨10.1007/s10444-014-9365-0⟩
Journal articles hal-00934641 v1

Optimal scaling for the transient phase of Metropolis Hastings algorithms: the longtime behavior

Benjamin Jourdain , Tony Lelièvre , Błażej Miasojedow
Bernoulli, 2014, 20 (4), pp.1930-1978
Journal articles hal-00768855 v1

Accurate and online-efficient evaluation of the a posteriori error bound in the reduced basis method

Fabien Casenave , Alexandre Ern , Tony Lelièvre
ESAIM: Mathematical Modelling and Numerical Analysis, 2014, 48 (1), pp.207-229. ⟨10.1051/m2an/2013097⟩
Journal articles hal-00761735 v1

The parallel replica method for simulating long trajectories of Markov chains

David Aristoff , Tony Lelièvre , Gideon Simpson
Applied Mathematics Research eXpress, 2014, 2, pp.332-352. ⟨10.1093/amrx/abu005⟩
Journal articles hal-00934516 v1

Mathematical Analysis of Temperature Accelerated Dynamics

David Aristoff , Tony Lelièvre
Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2014, 12 (1), pp.290-317. ⟨10.1137/130923063⟩
Journal articles hal-00827263 v1

Optimal non-reversible linear drift for the convergence to equilibrium of a diffusion

Tony Lelièvre , Francis Nier , Grigorios A. Pavliotis
Journal of Statistical Physics, 2013, 152 (2), pp.237-274. ⟨10.1007/s10955-013-0769-x⟩
Journal articles hal-00761688 v1

Greedy algorithms for high-dimensional non-symmetric linear problems

Eric Cancès , Virginie Ehrlacher , Tony Lelièvre
ESAIM: Proceedings and Surveys, 2013, CANUM 2012, 41e Congrès National d'Analyse Numérique 41, pp.95 - 131. ⟨10.1051/proc/201341005⟩
Journal articles hal-00745611 v1

A micro-macro parareal algorithm: application to singularly perturbed ordinary differential equations

Frédéric Legoll , Tony Lelièvre , Giovanni Samaey
SIAM Journal on Scientific Computing, 2013, 35 (4), pp.A1951-A1986. ⟨10.1137/120872681⟩
Journal articles hal-00691939 v1

On the length of one-dimensional reactive paths

Frédéric Cérou , Arnaud Guyader , Tony Lelièvre , Florent Malrieu
ALEA : Latin American Journal of Probability and Mathematical Statistics, 2013, 10 (1), pp.359-389
Journal articles hal-00704704 v1

Derivation of Langevin Dynamics in a nonzero Background Flow Field

Matthew Dobson , Frédéric Legoll , Tony Lelièvre , Gabriel Stoltz
ESAIM: Mathematical Modelling and Numerical Analysis, 2013, 47 (6), pp.1583-1626. ⟨10.1051/m2an/2013077⟩
Journal articles hal-00680278 v1

Mathematical analysis of a one-dimensional model for an aging fluid

David Benoit , Lingbing He , Claude Le Bris , Tony Lelièvre
Mathematical Models and Methods in Applied Sciences, 2013, pp.1561-1602. ⟨10.1142/S0218202513500164⟩
Journal articles hal-00676678 v1

Free Energy Methods for Bayesian Inference: Efficient Exploration of Univariate Gaussian Mixture Posteriors

Nicolas Chopin , Tony Lelièvre , Gabriel Stoltz
Statistics and Computing, 2012, 22 (4), pp.897-916. ⟨10.1007/s11222-011-9257-9⟩
Journal articles hal-00460914 v1
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Long-time convergence of an Adaptive Biasing Force method: the bi-channel case

Tony Lelièvre , Kimiya Minoukadeh
Archive for Rational Mechanics and Analysis, 2011, 202 (1), pp.1-34. ⟨10.1007/s00205-011-0426-y⟩
Journal articles hal-00477302 v2
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Numerical study of a thin liquid film flowing down an inclined wavy plane

Alexandre Ern , Rémi Joubaud , Tony Lelièvre
Physica D: Nonlinear Phenomena, 2011, 240 (21), pp.1714-1723. ⟨10.1016/j.physd.2011.07.007⟩
Journal articles hal-00533000 v2

A numerical closure approach for kinetic models of polymeric fluids: Exploring closure relations for FENE dumbbells

Giovanni Samaey , Tony Lelièvre , Vincent Legat
Computers and Fluids, 2011, 43 (1), pp.119-133. ⟨10.1016/j.compfluid.2010.06.023⟩
Journal articles hal-00654570 v1

Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces

Chris Chipot , Tony Lelièvre
SIAM Journal on Applied Mathematics, 2011, 71 (5), pp.1673-1695. ⟨10.1137/10080600X⟩
Journal articles hal-00510981 v1

Convergence of a greedy algorithm for high-dimensional convex nonlinear problems

Eric Cancès , Virginie Ehrlacher , Tony Lelièvre
Mathematical Models and Methods in Applied Sciences, 2011, 21 (12), pp.2433-2467. ⟨10.1142/S0218202511005799⟩
Journal articles hal-00469622 v1

A multiple replica approach to simulate reactive trajectories

Frédéric Cérou , Arnaud Guyader , Tony Lelièvre , David Pommier
The Journal of Chemical Physics, 2011, 134 (5), 054108 (16 p.). ⟨10.1063/1.3518708⟩
Journal articles hal-00506047 v1

Effective dynamics using conditional expectations

Frédéric Legoll , Tony Lelièvre
Nonlinearity, 2010, 23 (9), pp.2131-2163. ⟨10.1088/0951-7715/23/9/006⟩
Journal articles hal-00399986 v1

A Variance Reduction Method for Parametrized Stochastic Differential Equations using the Reduced Basis Paradigm

Sébastien Boyaval , Tony Lelièvre
Communications in Mathematical Sciences, 2010, 8 (3), pp.735-762. ⟨10.4310/CMS.2010.v8.n3.a7⟩
Journal articles hal-00402702 v1

Potential of Mean Force Calculations: A Multiple-Walker Adaptive Biasing Force Approach

Kimiya Minoukadeh , Christophe Chipot , Tony Lelièvre
Journal of Chemical Theory and Computation, 2010, 6 (4), pp.1008-1017. ⟨10.1021/ct900524t⟩
Journal articles hal-00674607 v1

Free energy calculations: An efficient adaptive biasing potential method

Bradley M. Dickson , Frédéric Legoll , Tony Lelièvre , Gabriel Stoltz , Paul Fleurat-Lessard
Journal of Physical Chemistry B, 2010, 114 (17), pp.5823-5830. ⟨10.1021/jp100926h⟩
Journal articles hal-00431332 v1

Beyond multiscale and multiphysics: Multimaths for model coupling

Xavier Blanc , Claude Le Bris , Frédéric Legoll , Tony Lelièvre
Networks and Heterogeneous Media, 2010, 5 (3), pp.423--460. ⟨10.3934/nhm.2010.5.423⟩
Journal articles hal-00524822 v1

Reduced basis techniques for stochastic problems

Sébastien Boyaval , Claude Le Bris , Tony Lelièvre , Yvon Maday , Ngoc Cuong Nguyen et al.
Archives of Computational Methods in Engineering, 2010, 17 (4), pp.435-454. ⟨10.1007/s11831-010-9056-z⟩
Journal articles hal-00470522 v1
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Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process

Benjamin Jourdain , Tony Lelièvre , Raphaël Roux
ESAIM: Mathematical Modelling and Numerical Analysis, 2010, 44 (05), pp.831-865. ⟨10.1051/m2an/2010044⟩
Journal articles hal-00370821 v2

Generalized Navier Boundary Condition and Geometric Conservation Law for surface tension

Jean-Frédéric Gerbeau , Tony Lelièvre
Computer Methods in Applied Mechanics and Engineering, 2009, 198, pp.644-656. ⟨10.1016/j.cma.2008.09.011⟩
Journal articles inria-00542241 v1

Conservative stochastic differential equations: Mathematical and numerical analysis

Erwan Faou , Tony Lelièvre
Mathematics of Computation, 2009, 78 (268), pp.2047-2074. ⟨10.1090/S0025-5718-09-02220-0⟩
Journal articles hal-00687269 v1

Some remarks on sampling methods in molecular dynamics

Frédéric Legoll , Tony Lelièvre , Gabriel Stoltz
ESAIM: Proceedings and Surveys, 2008, 22, pp.217-233. ⟨10.1051/proc:072226⟩
Journal articles hal-01986848 v1
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An efficient sampling algorithm for variational Monte Carlo.

Anthony Scemama , Tony Lelièvre , Gabriel Stoltz , Eric Cancès , Michel Caffarel
The Journal of Chemical Physics, 2006, 125 (11), pp.114105. ⟨10.1063/1.2354490⟩
Journal articles hal-00875620 v1

Modeling and simulation of the industrial production of aluminium : the nonlinear approach

Jean-Frédéric Gerbeau , Tony Lelièvre , Claude Le Bris
Computers and Fluids, 2004, 33 (5-6), pp.801-814. ⟨10.1016/j.compfluid.2003.06.013⟩
Journal articles istex hal-00695952 v1

Simulations of MHD flows with moving interfaces

Jean-Frédéric Gerbeau , Claude Le Bris , Tony Lelièvre
Journal of Computational Physics, 2003, 184 (1), pp.163-191. ⟨10.1016/S0021-9991(02)00025-6⟩
Journal articles istex hal-00694626 v1

An Application of Reduced Basis Methods to Core Computation in APOLLO3®

Yonah Conjungo Taumhas , François Madiot , Geneviève Dusson , Virginie Ehrlacher , Tony Lelièvre
M&C 2023 - International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, Aug 2023, Niagara Falls, Ontario, Canada
Conference papers cea-04741825 v1
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Statistical Estimation of the Poincaré constant and Application to Sampling Multimodal Distributions

Loucas Pillaud-Vivien , Francis Bach , Tony Lelièvre , Alessandro Rudi , Gabriel Stoltz
AISTATS 2020 : 23rd International Conference on Artificial Intelligence and Statistics, Jun 2020, Palermo / Virtual, Italy
Conference papers hal-02327453 v3

Détermination et mise en œuvre d’un modèle in vivo pour tester de nouveaux inhibiteurs originaux des LIM kinases, cibles thérapeutiques émergentes dans le cancer

Béatrice Vallée , K. Plé , A. Cosson , M. Doudeau , F. Godin et al.
Cancéropôle Grand Ouest, Colloque du Réseau Molécules marines, métabolisme et cancer, May 2019, Mansigné, France
Conference papers hal-02928507 v1
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Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential

Ignacio G Tejada , Laurent Brochard , Gabriel Stoltz , Frédéric Legoll , Tony Lelièvre et al.
3rd International Conference on Mathematical Modeling in Physical Sciences (IC-MSQUARE), Aug 2014, Madrid, Spain. pp.012041, ⟨10.1088/1742-6596/574/1/012041⟩
Conference papers hal-01095102 v1
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Statistical Inference for Partial Differential Equations

Emmanuel Grenier , Marc Hoffmann , Tony Lelièvre , Violaine Louvet , Clémentine Prieur et al.
SMAI 2013 - 6e Biennale Française des Mathématiques Appliquées et Industrielles, May 2013, Seignosse, France. pp.178-188, ⟨10.1051/proc/201445018⟩
Conference papers hal-01102782 v1
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Une équation de Langevin pour la simulation à l'échelle atomistique de fluides hors-équilibre

Matthew Dobson , Frédéric Legoll , Tony Lelièvre , Gabriel Stoltz
11e colloque national en calcul des structures, CSMA, May 2013, Giens, France
Conference papers hal-01722086 v1
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Propagation d'incertitudes

Tony Lelièvre
Journées MAS et Journée en l'honneur de Jacques Neveu, Aug 2010, Talence, France
Conference papers inria-00496681 v1

Equilibrium and Nonequilibrium Methods for Free-Energy Calculations With Molecular Dynamics

Christophe Chipot , Paraskevi Gkeka , Tony Lelièvre , Gabriel Stoltz
Comprehensive Computational Chemistry, 3, Elsevier; Elsevier, pp.384-400, 2024, 978-0-12-823256-9. ⟨10.1016/B978-0-12-821978-2.00112-4⟩
Book sections hal-04178827 v1
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Exit event from a metastable state and Eyring-Kramers law for the overdamped Langevin dynamics

Tony Lelièvre , Dorian Le Peutrec , Boris Nectoux
Stochastic Dynamics Out of Equilibrium. IHPStochDyn 2017., 282, pp.331-363, 2019, Springer Proceedings in Mathematics & Statistics, ⟨10.1007/978-3-030-15096-9_9⟩
Book sections hal-01696187 v3

Mathematical foundations of Accelerated Molecular Dynamics methods

Tony Lelièvre
Handbook of Materials Modeling, Springer International Publishing, pp.1-32, 2018, ⟨10.1007/978-3-319-42913-7_27-1⟩
Book sections hal-01686062 v1

Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications

Graeme Henkelman , Hannes Jónsson , Tony Lelièvre , Normand Mousseau , Arthur Voter
Handbook of Materials Modeling, Springer International Publishing, pp.1-10, 2018, ⟨10.1007/978-3-319-42913-7_31-1⟩
Book sections hal-02385706 v1

Some remarks on free energy and coarse-graining

Frédéric Legoll , Tony Lelièvre
Engquist, Björn; Runborg, Olof; Tsai, Yen-Hsi R. (Eds.). Numerical analysis and multiscale computations, Springer, 420 p., 2012, Series: Lecture Notes in Computational Science and Engineering, Vol. 82
Book sections hal-00511221 v1

Modelling the instabilities in aluminum reduction cells

Jean-Frédéric Gerbeau , Claude Le Bris , Tony Lelièvre
Lery, T. and Primicerio, M. and Esteban, M.J. and Fontes, M. and Maday, Y. and Mehrmann, V. and Quadros, G. and Schilders, W. and Schuppert, A. and Tewkesbury, H. European success stories in industrial mathematics, Springer, 2012, 978-3-642-23848-2
Book sections hal-00860246 v1

Quantitative low-temperature spectral asymptotics for reversible diffusions in temperature-dependent domains

Noé Blassel , Tony Lelièvre , Gabriel Stoltz
2025
Preprints, Working Papers, ... hal-04917900 v1

Convergence rates for an Adaptive Biasing Potential scheme from a Wasserstein optimization perspective

Tony Lelièvre , Xuyang Lin , Pierre Monmarché
2025
Preprints, Working Papers, ... hal-04925966 v1

Condensation in Fleming--Viot particle systems with fast selection mechanism

Lucas Journel , Tony Lelièvre , Julien Reygner
2024
Preprints, Working Papers, ... hal-04634314 v1

Sampling metastable systems using collective variables and Jarzynski-Crooks paths

Christoph Schönle , Marylou Gabrié , Tony Lelièvre , Gabriel Stoltz
2024
Preprints, Working Papers, ... (Preprint) hal-04591706 v1

Optimizing the diffusion coefficient of overdamped Langevin dynamics

Tony Lelièvre , Grigorios A. Pavliotis , Geneviève Robin , Régis Santet , Gabriel Stoltz
2024
Preprints, Working Papers, ... hal-04568317 v1

Quasi-stationary distribution for kinetic SDEs with low regularity coefficients

Nicolas Champagnat , Tony Lelièvre , Mouad Ramil , Julien Reygner , Denis Villemonais
2024
Preprints, Working Papers, ... hal-04720688 v1

A spectral approach to the narrow escape problem in the disk

Tony Lelièvre , Mohamad Rachid , Gabriel Stoltz
2024
Preprints, Working Papers, ... hal-04539840 v1

Improving sampling by modifying the effective diffusion

Tony Lelièvre , Régis Santet , Gabriel Stoltz
2024
Preprints, Working Papers, ... hal-04721179 v1
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Optimal importance sampling for overdamped Langevin dynamics

Martin Chak , Tony Lelièvre , Gabriel Stoltz , Urbain Vaes
2023
Preprints, Working Papers, ... hal-04169540 v1
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An Application of Reduced Basis Methods to Core Computation in APOLLO3 ®

Yonah Conjungo Taumhas , Geneviève Dusson , Virginie Ehrlacher , Tony Lelièvre , François Madiot
2023
Preprints, Working Papers, ... cea-04300495 v1

Eyring-Kramers exit rates for the overdamped Langevin dynamics: the case with saddle points on the boundary

Tony Lelièvre , Dorian Le Peutrec , Boris Nectoux
2022
Preprints, Working Papers, ... hal-03728053 v1
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Optimal friction matrix for underdamped Langevin sampling

Martin Chak , Nikolas Kantas , Tony Lelièvre , Grigorios A Pavliotis
2021
Preprints, Working Papers, ... hal-03455809 v1
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ADAPTIVE MULTILEVEL SPLITTING IN MOLECULAR DYNAMICS SIMULATIONS

David Aristoff , Tony Lelièvre , Christopher G. Mayne , Ivan Teo
2014
Preprints, Working Papers, ... hal-00959109 v1

A nonintrusive method to approximate linear systems with nonlinear parameter dependence

Fabien Casenave , Alexandre Ern , Tony Lelièvre , Guillaume Sylvand
2013
Preprints, Working Papers, ... hal-00845822 v1

Two mathematical tools to analyze metastable stochastic processes

Tony Lelièvre
2012
Preprints, Working Papers, ... hal-00661385 v1

Periodic long-time behaviour for an approximate model of nematic polymers

Lingbing He , Claude Le Bris , Tony Lelièvre
2011
Preprints, Working Papers, ... inria-00609763 v1

Micro-macro models for viscoelastic fluids: modelling, mathematics and numerics

Claude Le Bris , Tony Lelièvre
2011
Preprints, Working Papers, ... hal-00562325 v1

A mathematical formalization of the parallel replica dynamics

Claude Le Bris , Tony Lelièvre , Mitchell Luskin , Danny Perez
2011
Preprints, Working Papers, ... hal-00596161 v1

Langevin dynamics with constraints and computation of free energy differences

Tony Lelièvre , Mathias Rousset , Gabriel Stoltz
2010
Preprints, Working Papers, ... hal-00495517 v1

Results and questions on a nonlinear approximation approach for solving high-dimensional partial differential equations

Claude Le Bris , Tony Lelièvre , Yvon Maday
2008
Preprints, Working Papers, ... inria-00336911 v1
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New entropy estimates for the Oldroyd-B model, and related models

Dan Hu , Tony Lelièvre
2007
Preprints, Working Papers, ... hal-00135377 v1
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Diffusion Monte Carlo method: numerical analysis in a simple case

Tony Lelièvre , Mohamed El Makrini , Benjamin Jourdain
2007
Preprints, Working Papers, ... hal-00136428 v1
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Long-time convergence of an Adaptive Biasing Force method

Tony Lelièvre , Felix Otto , Mathias Rousset , Gabriel Stoltz
2007
Preprints, Working Papers, ... hal-00153946 v1

Computation of free energy profiles with parallel adaptive dynamics

Tony Lelièvre , Mathias Rousset , Gabriel Stoltz
2007
Preprints, Working Papers, ... hal-00136425 v1
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Modèles multi-échelles pour les fluides viscoélastiques

Tony Lelièvre
Modélisation et simulation. Ecole des Ponts ParisTech, 2004. Français. ⟨NNT : ⟩
Theses tel-00006797 v1