357 citations · 1.7k across the 74 of their papers we have counts for
91 papers
Reduced basis method for non-symmetric eigenvalue problems: application to the multigroup neutron diffusion equations
Yonah Conjungo Taumhas, Geneviève Dusson, Virginie Ehrlacher +2
In this article, we propose a reduced basis method for parametrized non-symmetric eigenvalue problems arising in the loading pattern optimization of a nuclear core in neutronics. T…
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…
Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics
Thomas Pigeon, Gabriel Stoltz, Manuel Corral-Valero +4
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry.…
Unbiasing Hamiltonian Monte Carlo algorithms for a general Hamiltonian function
Tony Lelièvre, Régis Santet, Gabriel Stoltz
Hamiltonian Monte Carlo (HMC) is a Markov chain Monte Carlo method that allows to sample high dimensional probability measures. It relies on the integration of the Hamiltonian dyna…
Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects
Olga Gorynina, Frederic Legoll, Tony Lelievre +1
We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [F. Legoll, T…