committor probability 1girsanov reweighting 1machine-learning interatomic potentials 1rare-event kinetics 1uncertainty quantification 1
From the 1 of 3 linked papers with an AI index.
3 papers
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-ph2026
Girsanov Reweighting for Uncertainty Propagation in Rare-Event Kinetics
Leonard Moracchini, Thomas Pigeon, Morgane Menz +3
The paper presents a method that uses Girsanov reweighting to propagate uncertainties from machine‑learning interatomic potentials to kinetic observables like the committor probabi…
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…