Conferences and schools
- Enhanced sampling with autoencoders, CECAM workshop “Quantum2 on machine learning enhanced sampling” (Lausanne, Switzerland, November 2023) pdf
- Finding collective variables with autoencoders, MOANSI annual meeting (Stuttgart, Germany, November 2023) pdf
- Optimizing the diffusion for sampling with overdamped Langevin dynamics, program “Probabilistic sampling for physics” at Institut Pascal (Orsay, France, September 2023) pdf
- Error estimates and variance reduction for nonequilibrium stochastic dynamics, workshop “Nonequilibrium molecular dynamics” (Birmingham, United-Kingdom, May 2023) pdf
- Coarse-graining and efficiently sampling with autoencoders, BRIN workshop “Rare events: Analysis, numerics and applications” (University of Maryland, USA, March 2023) pdf
- Coarse-graining and efficiently sampling with autoencoders, MASIM ML & sampling workshop (Paris, December 2022) pdf
- High Dimensional Sampling and Applications, MAC-MIGS deep dive (Edinburgh, November 2022) [part1, part2, seminar]
- Reducing the mini-batching error in Bayesian inference using Adaptive Langevin dynamics, workshop “Machine-learning assisted scientific computing” (Paris, October 2022) pdf
- Error estimates and variance reduction for nonequilibrium stochastic dynamics, plenary talk at MCQMC 2022 (Linz, Austria, July 2022) pdf
- Numerical methods for the linear response of nonequilibrium stochastic dynamics, CNRS-ICL workshop (London, UK, July 2022) pdf
- Coarse-graining molecular systems with autoencoders and adaptive sampling, NOMATEN International Conference on Materials Informatics (Warsaw, Poland, June 2022) pdf
- Quantifying errors in the computation of transport coefficients, CECAM workshop “Numerical Techniques for Nonequilibrium Steady States’‘ (Mainz, Germany, April 2022) pdf
- Constructing collective variables using Machine Learning and free energy biased simulations, AlgoSB Winter school 2021 (November 2021) [part 1, part 2]
- Hypocoercivity without changing the scalar product, Workshop ANR EFI, Paris Dauphine (October 2021) pdf
- Removing the mini-batching error in Bayesian inference using Adaptive Langevin dynamics, Workshop “On Future Synergies for Stochastic and Learning Algorithms” (CIRM, France, October 2021) pdf
- Computational statistical physics and hypocoercivity, Summer school “From kinetic equations to statistical mechanics” (St Jean de Monts, France, June 2021) pdf
- Machine learning for coarse-graining molecular systems, MAC-MIGS afternoon on Mathematical Research Topics in Machine Learning (June 2021) pdf
- Finding reaction coordinates with machine learning techniques for free energy computations, SIAM Materials (May 2021) pdf
- Finding reaction coordinates with machine learning techniques for free energy computations, ERC Synergy workshop (February 2021) pdf
- Hypocoercivity of Langevin-like dynamics with Schur complements, Bernoulli-IMS One World Symposium (online, August 2020) [pdf, video]
- Hypocoercivity with Schur complements, Hypocoercivity workshop, Heilbronn Institute (Bristol, UK, March 2020)
- Removing the mini-batching error in large scale Bayesian sampling, Bayes 2020 (Gainesville, Florida, USA, January 2020) pdf
- Sampling high-dimensional probability distributions and Bayesian learning, 6h lecture at doctoral school UM6P (Morocco, November 2019) [code for the hands-on, pdf]
- Error estimates in molecular dynamics, QuAMprocs meeting, Bordeaux (November 2019) pdf
- Hybrid Monte Carlo methods for sampling on submanifolds, SciCADE 2019 (Innsbruck, Austria, July 2019) pdf
- Convergence of Adaptive Langevin dynamics, ICIAM 2019 (Valencia, Spain, July 2019) pdf
- Molecular dynamics by applied mathematicians, Rencontres prospectives RFCT (Nantes, France, June 2019) pdf
- Convergence of Adaptive Langevin (and other dynamics) using hypocoercivity, CIB workshop “Computational mathematics for model reduction and predictive modelling in molecular and complex systems” (Lausanne, Switzerland, May 2019) pdf
- Some mathematical challenges in molecular dynamics, CECAM workshop “Microscopic simulations: forecasting the next two decades” (Toulouse, France, April 2019) pdf
- Reducing error in molecular dynamics, Workshop Cambridge/Labex MMCD (Ecole des Ponts, France, April 2019) pdf
- Molecular simulation and the numerical microscope, Journées scientifiques Inria 2018 (Bordeaux, France, June 2018) pdf
- Efficient sampling of nonequilibrium systems, Focus Program on Nanoscale Systems and Coupled Phenomena: Mathematical Analysis, Modeling, and Applications (Fields institute, Toronto, Canda, May 2018)
- From a microscopic description of matter to a macroscopic one on a computer: computational statistical physics, CIMPA Summer School on Multiscale Computational Methods and Error Control (IIT Kanpur, India, July 2017) pdf, lab sessions (first, second)
- Parametrizing coarse-grained molecular systems from ab-initio computations: some elements, IPAM workshop “Collective Variables in Classical Mechanics” (Los Angeles, USA, October 2016) pdf
- Error estimates for transport coefficients in molecular dynamics, MMM16 (Dijon, France, October 2016) pdf
- A mathematical study of the GW$^0$ method for computing electronic excited states of molecules, SIAM Materials (Philadelphia, USA, May 2016) pdf
- Error estimates for transport coefficients in molecular dynamics, SIAM Materials (Philadelphia, USA, May 2016) pdf
- A mathematical introduction to steady-state nonequilibrium systems, Spring school on Molecular Dynamics (Bad Belzig, Germany, April 2016) pdf
- Error estimates on the computation of transport coefficients, workshop “Challenges in Statistical Mechanics: from Mathematics to Molecular Dynamics to Technological Applications” (Imperial College, London, December 2015) pdf
- Using Metropolis schemes to estimate correlation functions, meeting of the GdR ISIS (Telecom Paris, November 2015) pdf
- Error estimates on the computation of transport coefficients, program Nonequilibrium Statistical Physics 2015 (ICTS, Bangalore, India, November 2015) pdf
- Error estimates on the computation of transport coefficients, workshop NASPDE15 (Inria Sophia-Antiopolis, France, September 2015) pdf
- Error estimates on the computation of transport coefficients, workshop “Free-energy calculations: a mathematical perspective” (Oaxaca, Mexico, July 2015) pdf
- Langevin dynamics with space-time periodic nonequilibrium forcing, workshop Progress in Nonequilibrium Statistical Mechanics (Nice, France, June 2015) pdf
- Energy (super)diffusion for systems with two conserved quantities, workshop Analytic approaches to scaling limits for random systems (HIM, Bonn, January 2015) pdf
- An introduction to molecular dynamics, MOMAS’14 meeting (CIRM, Marseille, November 2014) pdf video
- Langevin dynamics with space-time periodic nonequilibrium forcing, 10th AIMS conference on Dynamical Systems, Differential Equations and Applications (Madrid, Spain, July 2014) pdf
- An overview of numerical techniques for the simulation of quantum systems, workshop “Theoretical and Numerical Aspects of Quantum Transport’’ (Aalborg, Denmark, April 2014) pdf
- Reponse of crystals to time-dependent perturbations, workshop “Mathematical and Numerical Analysis of Electronic Structure Models’’ (Berlin, April 2014)
- Molecular simulation: A mathematical introduction, 4h lecture at the School “Multi-scale and Multi-field Representations of Condensed Matter Behavior’’ (Pisa, november 2013) pdf
- Error estimates in the numerical computation of transport coefficients, Oberwolfach meeting “Large Scale Stochastic Dynamics” (october 2013) pdf
- The microscopic origin of the macroscopic dielectric permittivity of crystals, QMaths12 (Berlin, september 2013) pdf
- The microscopic origin of the macroscopic dielectric permittivity of crystals, GDRE ConEDP Meeting 2013 (Grenoble, april 2013) pdf
- Molecular dynamics: a mathematical introduction, Workshop “Longtime limits of stochastic models” (CIRM, Marseille, february 2013) pdf
- The microscopic origin of the macroscopic dielectric permittivity of crystals, Workshop on “Quantum and Atomistic Modeling of Materials Defects” (IPAM, Los Angeles, october 2012) pdf
- Time evolution of defects in crystals, Workshop on “Mathematical and Numerical Analysis of Electronic Structure Models’’ (Beijing, China, june 2012) pdf
- Free energy techniques in Bayesian Statistics, CECAM workshop “Free energy calculations: From theory to applications’’ (Marne-la-Vallée, june 2012) pdf
- Computation of transport properties by molecular dynamics, EPSRC workshop on multiscale systems (Warwick, december 2011) pdf
- Computation of transport properties by molecular dynamics, CECAM discussion on modeling of matter (Paris, december 2011) pdf
- Nonequilibrium shear viscosity computations with Langevin dynamics, Minisymposium on mathematics in materials science (Beijing, september 2011) pdf
- (Non)Equilibrium computation of free energy differences using Langevin dynamics, Molecular Kinetics 2011 (Berlin, Germany, september 2011) pdf
- (Non)Equilibrium computation of free energy differences using Langevin dynamics, ICIAM 2011 (Vancouver, Canada, july 2011) pdf
- Adiabatic switching for degenerate ground states, Summer school on Electronic Structure Analysis and Computation (Shanghai Jiao Tong University, China, june 2011) pdf
- Thermal transport in one-dimensional systems: Some numerical results, Oberwolfach meeting “Large Scale Stochastic Dynamics” (Germany, november 2010) pdf
- (Non)Equilibrium computation of free energy differences using Langevin dynamics, Multiscale Molecular Modelling workshop (Edinburgh, United-Kingdom, june 2010) pdf
- Computational Statistical Physics: A Mathematical Overview, Mathematical Methods for Ab Initio Quantum Chemistry (Nice, october 2009) pdf
- Some nonlinear dynamics for computational statistical physics, ICNAAM 2009 (Crete, september 2009) pdf
- Some adaptive dynamics for computational statistical physics, ICMS workshop on adaptivity, robustness and complexity of multiscale algorithms (Edinburgh, march 2009) pdf
- Nonequilibrium computation of free energy differences: some new algorithms (Mathematical and Numerical Methods for Free Energy Calculations in Molecular Systems, Banff, june 2008) pdf
- Computation of free energy differences, Oberwolfach meeting “Atomistic models of materials” (Germany, april 2008) pdf
- A reduced stochastic model for shock waves, IMA Summer Program Classical and quantum approaches in molecular modeling (Minneapolis, 2007) pdf
- A simplified one-dimensional model of shock and detonation waves, Sixth Biennal International Conference on New models and hydrocodes for shock waves processes in condensed matter (Dijon, 9-14 april 2006) pdf
- (Non)equilibrium computation of equilibrium properties, ACI meeting – CIRM (Marseille, 26 january 2006) pdf
- Computing macroscopic properties using microscopic models, rencontre GdR CHANT (Grenoble, 12 january 2006) pdf
- (Non)Equilibrium computation of free energy differences, Lake Arrowhead – IPAM culminating workshop (december 2005) pdf
- Workshop on Atomistic models and their continuum limits (Berlin, december 2003)
Seminars
- Optimizing the diffusion for sampling with overdamped Langevin dynamics, Applied and Computational Mathematics Seminar of Heriot-Watt and University of Edinburgh (Edinburgh, United-Kingdom, February 2024) pdf
- Quantifying the mini-batching error in Bayesian inference for Adaptive Langevin dynamics, Séminaire parisien de statistiques (Institut Henri Poincaré, March 2023) pdf
- Coarse-graining and efficiently sampling with autoencoders, MIF++ seminar (online, February 2023) pdf
- Numerical methods for the linear response of nonequilibrium stochastic dynamics, Probability seminar, Université de Rennes (June 2022) pdf
- Machine learning for coarse-graining molecular systems, Data Science and Computational Statistics Seminar, University of Birmingham (October 2021) pdf
- Computation of transport coefficients in molecular dynamics: methods and numerical analysis, One World Stochastic Numerics and Inverse Problems seminar (July 2021) pdf
- Hypocoercivity without changing the scalar product, Probability seminar, University of Bristol (May 2021) pdf
- Longtime convergence of some diffusion processes in molecular dynamics, Probability seminar, University of Delaware (April 2021) pdf
- Finding reaction coordinates with machine learning techniques for free energy computations, MPI Polymer Research public seminar (January 2021) pdf
- Computation of transport coefficients in molecular dynamics: methods and numerical analysis, University of Massachussetts (April 2020) pdf
- Linear response of nonequilibrium stochastic dynamics, ACM seminar, University of Edinburgh (Feburary 2020) pdf
- A mathematical introduction to molecular dynamics, MAC-MIGs students seminar Edinburgh (February 2020) pdf
- Linear response of nonequilibrium stochastic dynamics, Probability group seminar, University of Bonn (January 2020) pdf
- Convergence of Adaptive Langevin (and other dynamics) using hypocoercivity, Applied PDEs seminar Imperial College London (October 2019) pdf
- Convergence of Adaptive Langevin (and other dynamics) using hypocoercivity, Université Paris-Dauphine (October 2019) pdf
- Error estimates in molecular dynamics, DEFI/MEDISIM/POEMS seminar, Inria Saclay (July 2019) pdf
- Hybrid Monte Carlo methods for sampling probability measures on submanifolds, Maths/chemistry seminar EMC2, Sorbonne-Université (June 2019)
- Convergence and approximation of Langevin like dynamics, MAP5 Colloquium, Université Paris Descartes (June 2019) pdf
- Longtime convergence of evolution semigroups in molecular dynamics, Mathematical Physics Seminar, Institut Henri Poincaré (March 2019) pdf
- Error estimates in molecular dynamics, Inria/LJLL seminar, Paris (December 2018) pdf
- Hybrid Monte Carlo methods for sampling on submanifolds, Courant Institute of Mathematical Sciences (October 2018) pdf
- Sampling with stochastic differential equations: a primer, SMILE [Statistical Machine Learning in Paris] seminar, Paris (April 2018)
- Langevin dynamics at equilibrium and out of equilibrium: from hypocoercivity to efficient sampling, Duke University (February 2018) pdf
- Mathematical analysis and numerical schemes for dissipative dynamics like models, ETH Zürich (February 2018) pdf
- (Non)equilibrium Langevin dynamics: convergence and numerical approximation, University of Geneva (March 2017) pdf
- (Non)equilibrium Langevin dynamics: convergence and numerical approximation, University of Massachussetts (February 2017) pdf
- A mathematical introduction to some coarse-grained stochastic dynamics, Army Research Laboratory, Aberdeen Proving Ground (February 2017) pdf
- Langevin dynamics with space-time periodic nonequilibrium forcing, University of Lille (september 2014)
- The computation of averages from equilibrium and nonequilibrium Langevin dynamics, AMMP seminar, Imperial College London (october 2013) pdf
- Numerical simulation of Langevin dynamics, CEMRACS 2013 (august 2013)
- The microscopic origin of the macroscopic dielectric permittivity of crystals, Mathematical Physics Seminar, Institut Poincaré (may 2013) pdf
- Time evolution of defects in crystals, Collège de France (june 2012) pdf
- Computation of transport coefficients in molecular dynamics, University of Edinburgh (february 2012) pdf
- A mathematical understanding of the random phase approximation, Université de Cergy (november 2011)
- Adiabatic switching for degenerate ground states, Université de Lille (june 2009)
- Adaptive Importance Sampling (and applications to Bayesian statistics), BigMC seminar (IHP, Paris) pdf
- Adiabatic switching for degenerate ground states, IMA seminar on mathematics and chemistry, Minneapolis (may 2009) pdf
- Sampling constraints in average, PMC seminar (CEA/DAM) (05/09/2008)
- Présentation au Centre de Recherche Lafarge (mars 2008) pdf
- Séminaire EDP Université de Strasbourg (feburary 2008) pdf
- (Non)equilibrium computation of free energy differences, University of Warwick (2007) pdf
- (Non)equilibrium computation of free energy differences, Seminar of the Computational Chemistry group at university of Amsterdam (2006) pdf
- Echantillonnage hors-équilibre, Meeting “Scientific computation” at université de Cergy (03/04/2006) pdf
- A simplified one-dimensional model for shock and detonation waves, seminar Materials and Simulation Process Center (Caltech, 29/11/2005) pdf
- Theoretical and numerical comparison of some sampling methods in molecular dynamics, Presentation at the IPAM seminar (23/09/2005) pdf
- Sampling methods, PMC seminar (CEA/DAM) (11/06/2005) pdf
Posters
- Sampling constraints in average: The example of Hugoniot curves, Poster presented at CANUM (2010) pdf
- Adaptive Importance Sampling Strategies, Poster presented at the IPAM “Rare events” and IMA “Molecular Simulations” workshops (2009) pdf
- Thermal transport in isotopically disordered carbon nanotubes: does the conductivity exist?, Poster presented at Nanotubes’08 (2008)
- Local exchange potentials: A mathematical viewpoint, Poster presented at the Summer program Classical and Quantum Approaches in Molecular Modeling, Minneapolis (2007) pdf
- Path sampling with stochastic dynamics, Poster presented at the workshop Sampling paths in molecular simulation: algorithms for phase transitions, reactivity and kinetics, Orsay (2006) pdf
- A simplified dual formulation of the electronic problem in terms of the second order reduced density matrix, Poster presented at the International Congress on Quantum Chemistry, Kyoto (2006) pdf
- Equilibrium computation of free-energy differences using non-equilibrium methods, Poster presented at the workshops Multiscale Modeling in Soft Matter and Bio-Physics and Time acceleration methods in molecular dynamics at IPAM pdf
Conference Proceedings
- I. G. Tejada, L. Brochard, G. Stoltz, F. Legoll, T Lelièvre and E. Cancès, Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of fracture, IOP Journal of Physics: Conference Series 574 (2015) 012041 link
- E. Cancès, M. Lewin and G. Stoltz, The Microscopic Origin of the Macroscopic Dielectric Permittivity of Crystals: A Mathematical Viewpoint, in Numerical Analysis of Multiscale Computations, B.
- Engquist, O. Runborg, Y.-H. R. Tsai. (Eds.), Lecture Notes in Computational Science and Engineering 82, 87 – 125 (2011) preprint
- F. Legoll, T. Lelièvre and G. Stoltz, Some remarks on sampling methods in Molecular Dynamics, Proceedings of CANUM 2006, ESAIM Proc 22, 217—233 (2008) link
General audience lectures
- Science show “On n’est pas que des cobayes” on trajectories of firewoks (Paris, October 2015) link to the video
- Science show “On n’est pas que des cobayes” on the pendulum wave (Paris, April 2015) link to the video
- Computer Simulations: The third way of doing science, ICMS (Edinburgh, June 2014)
- Les ordinateurs remplaceront-ils les exp\’eriences de laboratoire ?, Salon “Culture et jeux mathématiques’’ (Paris, Mai 2011)