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q-bio.QM2023★ 1 cited
Transition Path Sampling with Boltzmann Generator-based MCMC Moves
Michael Plainer, Hannes Stärk, Charlotte Bunne +1
Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sa…
physics.data-an2023
Transporting Densities Across Dimensions
Michael Plainer, Felix Dietrich, Ioannis G. Kevrekidis
Even the best scientific equipment can only partially observe reality. Recorded data is often lower-dimensional, e.g., two-dimensional pictures of the three-dimensional world. Comb…