1 citations · 1 across the 4 of their papers we have counts for
5 papers
Girsanov Reweighting for Uncertainty Propagation in Rare-Event Kinetics
Leonard Moracchini, Thomas Pigeon, Morgane Menz +3
Machine-learning interatomic potentials (MLIPs) have become a powerful tool for rare event sampling in molecular dynamics, offering near ab initio accuracy at a fraction of the com…
Approximating committor functions: Objective functions and training data sampling
Thomas Pigeon, Gabriel Stoltz, Tony Lelièvre
Many molecular dynamics simulations aim at studying transitions between two states (from reactants to products). In this context, the committor function (which gives for a given mo…
Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory
Thomas Pigeon, Manuel Corral Valero, Pascal Raybaud
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex sys…
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.…
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.…