/MPNN-NewtonNet

Forked from Lukas' Repo for Diffusion Dev

Primary LanguagePython

MPNN

Message Passing Neural Network Implementation

Installation

Easy Installation with Conda

> conda env create -f environment.yml
> conda activate mpnn
> pip install -e .
OR 
> python setup.py develop

Manually install dependencies

> conda create -n mpnn python=3.8 numpy
> conda activate mpnn
> conda install cudatoolkit
> conda install pytorch pytorch-cuda -c pytorch -c nvidia
> pip install -e .
OR 
> python setup.py develop