230 citations · 1.3k across the 68 of their papers we have counts for
10 papers · 1 filter
Analyzing multimodal probability measures with autoencoders
Tony Lelièvre, Thomas Pigeon, Gabriel Stoltz +1
Finding collective variables to describe some important coarse-grained information on physical systems, in particular metastable states, remains a key issue in molecular dynamics.…
Optimal importance sampling for overdamped Langevin dynamics
M. Chak, T. Lelièvre, G. Stoltz +1
Calculating averages with respect to multimodal probability distributions is often necessary in applications. Markov chain Monte Carlo (MCMC) methods to this end, which are based o…
Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states
Zineb Belkacemi, Marc Bianciotto, Herve Minoux +3
The heat shock protein 90 (Hsp90) is a molecular chaperone that controls the folding and activation of client proteins using the free energy of ATP hydrolysis. The Hsp90 active sit…
Second order quantitative bounds for unadjusted generalized Hamiltonian Monte Carlo
Evan Camrud, Alain Durmus, Pierre Monmarché +1
This paper provides a convergence analysis for generalized Hamiltonian Monte Carlo samplers, a family of Markov Chain Monte Carlo methods based on leapfrog integration of Hamiltoni…
Friction-adaptive descent: a family of dynamics-based optimization methods
Aikaterini Karoni, Benedict Leimkuhler, Gabriel Stoltz
We describe a family of descent algorithms which generalizes common existing schemes used in applications such as neural network training and more broadly for optimization of smoot…
Fixing the flux: A dual approach to computing transport coefficients
Noé Blassel, Gabriel Stoltz
We present a method to compute transport coefficients in molecular dynamics. Transport coefficients quantify the linear dependencies of fluxes in non-equilibrium systems subject to…