Peter Wirnsberger
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View article: Target Score Matching
Target Score Matching Open
Denoising Score Matching estimates the score of a noised version of a target distribution by minimizing a regression loss and is widely used to train the popular class of Denoising Diffusion Models. A well known limitation of Denoising Sco…
View article: Learning skillful medium-range global weather forecasting
Learning skillful medium-range global weather forecasting Open
Global medium-range weather forecasting is critical to decision-making across many social and economic domains. Traditional numerical weather prediction uses increased compute resources to improve forecast accuracy but does not directly us…
View article: Estimating Gibbs free energies via isobaric-isothermal flows
Estimating Gibbs free energies via isobaric-isothermal flows Open
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 distribution of a fully-flexible triclinic simulation box and particl…
View article: Estimating Gibbs free energies via isobaric-isothermal flows
Estimating Gibbs free energies via isobaric-isothermal flows Open
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 distribution of a fully-flexible triclinic simulation box and particl…
View article: GraphCast: Learning skillful medium-range global weather forecasting
GraphCast: Learning skillful medium-range global weather forecasting Open
Global medium-range weather forecasting is critical to decision-making across many social and economic domains. Traditional numerical weather prediction uses increased compute resources to improve forecast accuracy, but cannot directly use…
View article: MultiScale MeshGraphNets
MultiScale MeshGraphNets Open
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-ups over classical solvers whilst maintaining accuracy. How…
View article: Normalizing flows for atomic solids
Normalizing flows for atomic solids Open
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 solid without requiring ground-truth samples for training. We…
View article: SyMetric: Measuring the Quality of Learnt Hamiltonian Dynamics Inferred from Vision
SyMetric: Measuring the Quality of Learnt Hamiltonian Dynamics Inferred from Vision Open
A recently proposed class of models attempts to learn latent dynamics from high-dimensional observations, like images, using priors informed by Hamiltonian mechanics. While these models have important potential applications in areas like r…
View article: Which priors matter? Benchmarking models for learning latent dynamics
Which priors matter? Benchmarking models for learning latent dynamics Open
Learning dynamics is at the heart of many important applications of machine learning (ML), such as robotics and autonomous driving. In these settings, ML algorithms typically need to reason about a physical system using high dimensional ob…
View article: Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles.
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles. Open
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 theory of this effect in a fluid of particles that interact …
View article: Theoretical Prediction of Thermal Polarization
Theoretical Prediction of Thermal Polarization Open
We present a mean-field theory to explain the thermo-orientation effect in an off-center Stockmayer fluid. This effect is the underlying cause of thermally induced polarization and thermally induced monopoles, which have recently been pred…
View article: Research data supporting 'Theoretical prediction of thermal polarisation'
Research data supporting 'Theoretical prediction of thermal polarisation' Open
lammps-11Aug17_mod.tbz2: A modified version of LAMMPS used in the manuscript.\nsimulation_and_figures.tbz2: Input files that can be used to generate the data in the manuscript, and output files for both simulation results and theoretical p…
View article: Computer simulation and theoretical prediction of thermally induced polarisation
Computer simulation and theoretical prediction of thermally induced polarisation Open
In this thesis, we study the phenomenon of thermally induced polarisation using a combination of theory and computer simulation. Molecules of sufficiently low symmetry exhibit thermo-molecular orientation when subjected to a temperature gr…
View article: Controlling Cargo Trafficking in Multicomponent Membranes
Controlling Cargo Trafficking in Multicomponent Membranes Open
Biological membranes typically contain a large number of different components dispersed in small concentrations in the main membrane phase, including proteins, sugars, and lipids of varying geometrical properties. Most of these components …
View article: Controlling cargo trafficking in multicomponent membranes
Controlling cargo trafficking in multicomponent membranes Open
Biological membranes typically contain a large number of different components dispersed in small concentrations in the main membrane phase, including proteins, sugars, and lipids of varying geometrical properties. Most of these components …
View article: Numerical evidence for thermally induced monopoles
Numerical evidence for thermally induced monopoles Open
Significance Thermal gradients are ubiquitous in nature, yet relatively little is known about the forces they induce on the nanoscale. Here, we show using molecular simulations that a pair of heated/cooled colloidal particles in a dipolar …
View article: Research data supporting "Numerical Evidence for Thermally Induced Monopoles"
Research data supporting "Numerical Evidence for Thermally Induced Monopoles" Open
This dataset contains the simulation software and all input files required to reproduce the main results reported in the publication. The zip-file contains a modified version of the software package LAMMPS (14Jun16) with additional source …
View article: Non-equilibrium simulations of thermally induced electric fields in water
Non-equilibrium simulations of thermally induced electric fields in water Open
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally…
View article: Research data and source code supporting "Non-equilibrium simulations of thermally induced electric fields in water"
Research data and source code supporting "Non-equilibrium simulations of thermally induced electric fields in water" Open
The archive contains a LAMMPS input script, equilibrated structures, and C++ source files to reproduce the temperature and density profiles shown in the publication, as well as the discrete NEMD trajectory for further post-processing. The …
View article: An enhanced version of the heat exchange algorithm with excellent energy conservation properties
An enhanced version of the heat exchange algorithm with excellent energy conservation properties Open
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 Hafskjold et al. [Mol. Phys. 80, 1389 (1993); 81, 251 (1994)], in…
View article: Research data supporting "eHEX algorithm - additional LAMMPS source files and example input scripts"
Research data supporting "eHEX algorithm - additional LAMMPS source files and example input scripts" Open
This archive contains all the relevant LAMMPS input scripts and C++ source files which are necessary in addition to the LAMMPS (9Dec14) source files for reproducing the main results shown in the publication. The C++ source files are to be …