PaiNN in jax

Reimplementation of polarizable interaction neural network (PaiNN) in jax. Original work by Kristof Schütt, Oliver Unke and Michael Gastegger.

Installation

pip install git+https://github.com/gerkone/painn-jax.git

Or clone this repository and build locally

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

GPU support

Upgrade jax to the gpu version

pip install --upgrade "jax[cuda]==0.4.8" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html

Validation

This implementation is validated on QM9 on the dipole moment target. The results are shown in the table below. The timings are remeasured on a single GPU (Quadro RTX 4000) and the results are compared to the ones reported in the original paper.

* padded (naive)

NOTE: The validation is not well written and is quite convoluted since it uses the QM9 dataset from schnetpack. It is here only to compare the performance of the two implementations.

Differences to the original

• In schnetpack PaiNN is used as a representation network, and is wrapped in a NeuralNetworkPotential for readout and pooling. Here the model is self-contained in the painn_jax.PaiNN class, meaning that readout/pooling is parametric and is done directly inside PaiNN.
• Originally the vectors are initialized with zeros. Here if vector features are passed in input they are lifted and used as initialization for the vectors instead.

Acknowledgements

This implementation of PaiNN itself is almost a minimal translation of the official torch implementation included in schnetpack.