coeffnet

Equivariant Neural Network to predict transition state properties with knowledge of only the reactant and product graphs and coefficient matrices.

Installation

Install non-pytorch dependencies with conda:

conda env create -f environment.yml

Install pytorch dependencies with mamba¹:

mamba install pytorch==1.12.1 torchvision==0.13.1 torchaudio==0.12.1 -c pytorch -c conda-forge
mamba install pyg -c pyg
mamba install pytorch-scatter -c pyg
mamba install pytorch-cluster -c pyg

Install pip-only dependencies:

pip install -r requirements.txt

Install coeffnet:

pip install -e .

(Optional) Install requirements for testing

pip install -r requirements-test.txt

(Optional) Install requirements for docs

pip install -r requirements-docs.txt

Footnotes

1. Note that M1 macs do not have mamba support for pyg. Instead, follow pip instructions here. ↩