Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths

1 code implementation • NeurIPS 2023 • Lars Holdijk, Yuanqi Du, Ferry Hooft, Priyank Jaini, Bernd Ensing, Max Welling

We consider the problem of sampling transition paths between two given metastable states of a molecular system, e. g. a folded and unfolded protein or products and reactants of a chemical reaction.

Dimensionality Reduction