172 citations · 551 across the 12 of their papers we have counts for
5 papers · 1 filter
Estimating Gibbs free energies via isobaric-isothermal flows
Peter Wirnsberger, Borja Ibarz, George Papamakarios
We present a machine-learning model based on normalizing flows that is trained to sample from the isobaric-isothermal ensemble. In our approach, we approximate the joint distributi…
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…
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…
Numerical Evidence for Thermally Induced Monopoles
Peter Wirnsberger, Domagoj Fijan, Roger Adam Lightwood +3
Electrical charges are conserved. The same would be expected to hold for magnetic charges, yet magnetic monopoles have never been observed. It is therefore surprising that the laws…
An enhanced version of the heat exchange algorithm with excellent energy conservation properties
P. Wirnsberger, D. Frenkel, C. Dellago
We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskj…