activity
20232026
most citedComputing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics

1 citations · 1 across the 4 of their papers we have counts for

collaborators
Showing 2026Show all

2 papers · 1 filter

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…