E(3) Equivariant Neural Network Tutorial

For original tutorial page click here.

Tutorials by Tess E. Smidt

(with additional contributions by Mario Geiger and Josh Rackers)

Tess gives a special thanks to Mario Geiger, Ben Miller, Kostiantyn Lapchevskyi for all they do for the e3nn repo and them, Daniel Murnane, and Sean Lubner for many conversations that lead to the generation of the tutorial notebooks.


Recommended Reading


Code

For code examples, we will be using the e3nn repository. Installation instructions can be found here. To test your installation of e3nn, we recommend running the following code example.

To follow along during the tutorial, we recommend you clone the tutorial repository in addition to installing e3nn.

git clone git@github.com:blondegeek/e3nn_tutorial.git

Tutorial notebooks

Why notebook AND html?

For the notebooks that use plotly the notebooks are distributed without cells executed because the plots are large (because Tess made them too high-resolution… oops.). If you download the HTML verison, you can interact with the plots without needing to execute the code.

Citing

If you find these tutorials helpful for your research, please consider citing us!

The DOI for these tutorials is: DOI

Cite this tutorial with the following bibtex:

@software{e3nn_tutorial_2020_3724982,
  author       = {Tess Smidt and
		  Mario Geiger and
		  Josh Rackers},
  title        = {github.com/blondegeek/e3nn_tutorial},
  month        = mar,
  year         = 2020,
  publisher    = {Zenodo},
  version      = {0.1},
  doi          = {10.5281/zenodo.3724982},
  url          = {https://doi.org/10.5281/zenodo.3724982}
}

The DOI for e3nn is: DOI

Cite e3nn with the following bibtex:

@software{e3nn_2020_3723557,
  author       = {Mario Geiger and
                  Tess Smidt and
                  Benjamin K. Miller and
                  Wouter Boomsma and
                  Kostiantyn Lapchevskyi and
                  Maurice Weiler and
                  Michał Tyszkiewicz and
                  Jes Frellsen},
  title        = {github.com/e3nn/e3nn},
  month        = mar,
  year         = 2020,
  publisher    = {Zenodo},
  version      = {v0.3-alpha},
  doi          = {10.5281/zenodo.3723557},
  url          = {https://doi.org/10.5281/zenodo.3723557}
}

Got feedback on the code tutorials?

Tess wants to hear all about it, so please, please, please write Tess an email at tsmidt@lbl.gov or blondegeek@gmail.com! The goal is to make these notebooks maximally useful to others.

Is there a tutorial you’d love to see? Is there a tutorial you’d like to contribute? Add an issue or make a pull request!