3 papers
physics.chem-ph2026
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…
physics.chem-ph2026
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…
physics.chem-ph2025
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…