ReactionGraphNeuralNetwork

Graph Neural Network to predict the reaction related properties for reinforcement learning.

Installation

• install pytroch, torch_geometric, torch_scatter, torch_cluster pytorch-sparse with right cuda version below example is for pytorch version 2.1 with cuda version 12.1

conda install pytorch torchvision torchaudio pytorch-cuda=12.1 -c pytorch -c nvidia
conda install pyg pytorch-cluster pytorch-scatter pytorch-sparse -c pyg

• install the package

pip install -e .
pip install -e ".[dev]" # For developer version