26 citations · 28 across the 2 of their papers we have counts for
4 papers
MultiScale MeshGraphNets
Meire Fortunato, Tobias Pfaff, Peter Wirnsberger +2
In recent years, there has been a growing interest in using machine learning to overcome the high cost of numerical simulation, with some learned models achieving impressive speed-…
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…
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles
Robert L. Jack, Peter Wirnsberger, Aleks Reinhardt
When fluids of anisotropic molecules are placed in temperature gradients, the molecules may align themselves along the gradient: this is called thermo-orientation. We discuss the t…
Theoretical prediction of thermal polarisation
Peter Wirnsberger, Christoph Dellago, Daan Frenkel +1
We present a mean-field theory to explain the thermo-orientation effect in an off-centre Stockmayer fluid. This effect is the underlying cause of thermally induced polarisation and…