E(n) Equivariant GNN in jax

Reimplementation of EGNN in jax. Original work by Victor Garcia Satorras, Emiel Hogeboom and Max Welling.

Installation

python -m pip install egnn-jax

Or clone this repository and build locally

git clone https://github.com/gerkone/egnn-jax
cd painn-jax
python -m pip install -e .

GPU support

Upgrade jax to the gpu version

pip install --upgrade "jax[cuda]==0.4.10" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html

Validation

N-body (charged) is included for validation from the original paper. Times are model only on batches of 100 graphs, in (global) single precision.

* remeasured (Quadro RTX 4000)

Validation install

The N-Body experiments are only included in the github repo, so it needs to be cloned first.

git clone https://github.com/gerkone/egnn-jax

They are adapted from the original implementation, so additionally torch and torch_geometric are needed (cpu versions are enough).

python -m pip install -r nbody/requirements.txt

Valdation usage

The charged N-body dataset has to be locally generated in the directory /nbody/data.

python -u generate_dataset.py --num-train 3000 --seed 43 --sufix small

Then, the model can be trained and evaluated with

python validate.py --epochs=1000 --batch-size=100 --lr=1e-4 --weight-decay=1e-12

Acknowledgements

This implementation heavily borrows from the original pytorch code.