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physics.comp-ph2021★ 46 cited
Normalizing flows for atomic solids
Peter Wirnsberger, George Papamakarios, Borja Ibarz +4
We present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target so…
physics.comp-ph2020★ 74 cited
Targeted free energy estimation via learned mappings
Peter Wirnsberger, Andrew J. Ballard, George Papamakarios +5
Free energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related meth…