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Mathematics

D-Index
39
Citations
6722
World Ranking
2189
National Ranking
135

Overview

Tony Lelièvre is affiliated with École des Ponts ParisTech in France. Their research spans several fields and subfields within physical and mathematical sciences, with a focus on molecular dynamics and computational methods.

The main fields of study in which Tony Lelièvre is active include:

  • Physics and Astronomy
  • Mathematics

Their subfields of study encompass:

  • Molecular Biology
  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Materials Chemistry
  • Atomic and Molecular Physics, and Optics

Key research topics covered by Tony Lelièvre include:

  • Protein Structure and Dynamics
  • Machine Learning in Materials Science
  • Markov Chains and Monte Carlo Methods
  • Spectroscopy and Quantum Chemical Studies
  • Stochastic processes and statistical mechanics
  • Theoretical and Computational Physics
  • Mass Spectrometry Techniques and Applications

Frequent publication venues for Tony Lelièvre are:

  • arXiv (Cornell University)
  • Journal of Chemical Theory and Computation
  • SIAM Journal on Scientific Computing
  • Stochastic Processes and their Applications
  • Mathematics of Computation

Among their recent papers are:

  • Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0], 2022, Living Journal of Computational Molecular Science
  • Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems, 2020, arXiv (Cornell University)
  • Chasing Collective Variables Using Autoencoders and Biased Trajectories, 2021, Journal of Chemical Theory and Computation
  • Enhanced sampling methods for molecular dynamics simulations, 2022, arXiv (Cornell University)
  • Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems, 2020, Journal of Chemical Theory and Computation

Collaborators frequently working with Tony Lelièvre include:

  • Gabriel Stoltz
  • Julien Reygner
  • Mouad Ramil
  • Paraskevi Gkeka
  • Virginie Ehrlacher

Best Publications

  • 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

  • Free Energy Computations: A Mathematical Perspective

    Tony Lelièvre;Mathias Rousset;Gabriel Stoltz

  • Mathematical Methods for the Magnetohydrodynamics of Liquid Metals

    Jean-Frédéric Gerbeau;Claude Le Bris;Tony Lelièvre

  • Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

    Paraskevi Gkeka;Gabriel Stoltz;Gabriel Stoltz;Amir Barati Farimani;Zineb Belkacemi

  • Partial differential equations and stochastic methods in molecular dynamics

    Tony Lelièvre;Gabriel Stoltz

  • Reduced Basis Techniques for Stochastic Problems

    S. Boyaval;C. Le Bris;T. Lelievre;Yvon Maday

  • Existence of solution for a micro–macro model of polymeric fluid: the FENE model

    Benjamin Jourdain;Tony Lelièvre;Claude Le Bris

  • Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method.

    Adrien Lesage;Tony Lelièvre;Gabriel Stoltz;Jérôme Hénin

  • Optimal Non-reversible Linear Drift for the Convergence to Equilibrium of a Diffusion

    Tony Lelièvre;Francis Nier;Grigorios A. Pavliotis

  • Computation of free energy profiles with parallel adaptive dynamics.

    Tony Lelièvre;Mathias Rousset;Gabriel Stoltz

  • Variance reduction Using nonreversible Langevin samplers

    Andrew B. Duncan;Tony Lelièvre;Grigorios A. Pavliotis

  • A mathematical formalization of the parallel replica dynamics

    Claude Le Bris;Tony Lelièvre;Mitchell Luskin;Danny Perez

  • Results and Questions on a Nonlinear Approximation Approach for Solving High-dimensional Partial Differential Equations

    C. Le Bris;T. Lelièvre;Y. Maday

  • New entropy estimates for the Oldroyd-B model and related models

    Dan Hu;Tony Lelièvre

  • Generalized Navier boundary condition and geometric conservation law for surface tension

    Jean-Frédéric Gerbeau;Tony Lelievre

  • Long-Time Asymptotics of a Multiscale Model for Polymeric Fluid Flows

    Benjamin Jourdain;Claude Le Bris;Tony Lelièvre;Tony Lelièvre;Félix Otto

  • Long-time convergence of an adaptive biasing force method

    Tony Lelièvre;Tony Lelièvre;Mathias Rousset;Mathias Rousset;Gabriel Stoltz;Gabriel Stoltz

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

    Ivan Teo;Christopher G. Mayne;Klaus Schulten;Tony Lelièvre

  • Projection of diffusions on submanifolds: Application to mean force computation

    Giovanni Ciccotti;Tony Lelièvre;Eric Vanden-Eijnden

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

    Kimiya Minoukadeh;Christophe Chipot;Tony Lelièvre

  • A multiple replica approach to simulate reactive trajectories

    Frédéric Cérou;Arnaud Guyader;Tony Lelièvre;David Pommier

Frequent Co-Authors

Eric Cancès
Eric Cancès École des Ponts ParisTech
Alexandre Ern
Alexandre Ern École des Ponts ParisTech
Yvon Maday
Yvon Maday Sorbonne University
Christophe Chipot
Christophe Chipot University of Illinois at Urbana-Champaign
Jean-Frédéric Gerbeau
Jean-Frédéric Gerbeau French Institute for Research in Computer Science and Automation - INRIA
Eric Vanden-Eijnden
Eric Vanden-Eijnden Courant Institute of Mathematical Sciences
Stefano Olla
Stefano Olla Paris Dauphine University
Vincent Legat
Vincent Legat Université Catholique de Louvain
Alexandre Tkatchenko
Alexandre Tkatchenko University of Luxembourg

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