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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-ph2023
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.…