Neural functional theory for inhomogeneous fluids - Tutorial

This is a tutorial for the methods presented in:

Why neural functionals suit statistical mechanics
Florian Sammüller, Sophie Hermann, and Matthias Schmidt, J. Phys.: Condens. Matter 36, 243002 (2024); arXiv:2312.04681.

Neural functional theory for inhomogeneous fluids: Fundamentals and applications
Florian Sammüller, Sophie Hermann, Daniel de las Heras, and Matthias Schmidt, Proc. Natl. Acad. Sci. 120, e2312484120 (2023); arXiv:2307.04539.

Instructions

Run locally (recommended)

A recent version of Julia needs to be installed on your system. Launch the Julia interpreter within this directory and type ] to enter the package manager. Activate the environment and install the required packages as follows:

activate .
instantiate

Type backspace to exit the package manager. Start a Jupyter server:

using IJulia
jupyterlab()

This should open JupyterLab in your browser where you can navigate to Tutorial.ipynb.

Run online

You can try out the tutorial in your browser using Binder. Note that Binder provides very limited computational resources and no access to a GPU, so the machine learning parts will be very slow (it might still be sufficient for some proof-of-concept work). Remember to manually save and download your changes and generated data/models, as they will be deleted once the instance is shut down.

We also provide instructions for an experimental setup in Google Colab.