Gabriel Stoltz

Conferences and schools

Nonequilibrium stochastic dynamics: Error estimates and variance reduction, plenary talk at Scicade 2026 (Edinburgh, United-Kingdom, July 2026) pdf
Autoencoders for free energy computations in molecular dynamics, AiChemist Paris School (Sanofi, Vitry-sur-Seine, France, March 2026) pdf
Error estimates and variance reduction for transport coefficients, workshop “CoMPASs: computational materials science and mathematics at the particle and atomistic scales” (ICMS, Edinburgh, UK, November 2025) pdf
Error estimates and variance reduction for transport coefficients, SCALES Conference 2025 (Mainz, Germany, September 2025) pdf
Error estimates in molecular dynamics, CECAM summer school “Sampling High-Dimensional Probability Measures with Applications in (Non)Equilibrium Molecular Dynamics and Statistics’’ (Birmingham, UK, July 2025) pdf
Hypocoercivity without changing the scalar product, Bernoulli program “New trends and applications around generalized Fokker-Planck operators’’ (Lausanne, Switzerland, July 2025) pdf
A mathematical analysis of autoencoders for (un)supervised dimensionality reduction, CECAM workshop “Data-driven, low-dimensional, and generative models for molecular and materials discovery and design” (UChicago Center in Paris, Paris, June 2025)
(Un)supervised learning with applications to molecular dynamics, 7th edition of the Mini-school on mathematics for theoretical chemistry and physics (Sorbonne Université, Paris, France, May 2025) [see the videos]
Optimizing the diffusion for sampling with overdamped Langevin dynamics, Workshop “Monte Carlo sampling: beyond the diffusive regime’’ (Newton Institute, Cambridge, UK, November 2024) pdf
Computational statistical physics and hypocoercivity, Workshop “The many facets of kinetic theory” (ICMS, Edinburgh, UK, September 2024) pdf
Error estimates in molecular dynamics, Workshop Uncertainty Quantification in Molecular Simulation (Magdeburg, Germany, August 2024) pdf
A mathematical analysis of autoencoders in the context of importance sampling, Workshop on Synergies Between Mathematics, Data Science, and Molecular Simulations in Materials Science (Birmingham, United-Kingdom, July 2024) pdf
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

Error estimates and variance reduction for transport coefficients, LAMME seminar, University of Evry (Evry, France, Feburary 2026) pdf
Optimizing the diffusion for sampling with overdamped Langevin dynamics, Quantitative Methods in Finance seminar, University of Birmingham (Birmingham, United-Kingdom, October 2024) pdf
Importance sampling with free energies and autoencoders for multimodal probability distributions, Mostly Monte Carlo seminar (Paris, France, May 2024) pdf
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 expériences de laboratoire ?, Salon ``Culture et jeux mathématiques’’ (Paris, Mai 2011)