Adaptive tensor train metadynamics for high-dimensional free energy exploration (opens in new tab)

arXiv:2603.13549v1 Announce Type: cross Abstract: A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling become prohibitively inefficient beyond only a few CVs; in the case of the widely-used metadynamics method, the computational cost of evaluating and storing the bias potential grows exponentially with the number of dimensions. Here, we introduce TT-Metadynamics, in...