/BGNN

Code for "Introducing block design in graph neural networks to improve molecular properties prediction"

Primary LanguagePython

BGNN

Code for "Introducing block design in graph neural networks to improve molecular properties prediction"

Requirements

PyTorch >= 1.4.0
torch-gemetric >= 1.3.2
rdkit >= '2019.03.4'

Usage example

For qm9 dataset

git clone https://github.com/yvquanli/bgnn
# download and unzip dataset from https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm9.zip
python run.py $task $gpu

For alchemy dataset

git clone https://github.com/yvquanli/bgnn
# download and unzip dataset from https://alchemy.tencent.com/
python run.py $task $gpu