Graph Attention Network Models for Predicting 15 Environmental Endpoints
Set up conda environment
# create a new environment
$ conda create --name GAT python=3.7
$ conda activate GAT
# install requirements
$ pip install ipykernel
$ pip install torch==1.8.1+cu111 torchvision==0.9.1+cu111 torchaudio===0.8.1 -f https://download.pytorch.org/whl/torch_stable.html
$ conda install -c rdkit rdkit==2019.03.1.0
You can download the data in the files under ./data folder.
Prediction demo can be found in ./code/prediction.ipynb. Hyperparameters of the models are stored in ./data/model_details.csv, and chemicals to be predicted are stored in ./data/dataset.csv.