Prepare Environment

Requirements

Installation

We recommend users to create a virtual environment using Anaconda. Below, we provide the steps for creating the environment and installing the required packages. The txt file containing the requirements has been uploaded to the GitHub repository.

conda create --name NSL_MRL python=3.7.11
conda activate NSL_MRL

pip install torch==1.12.1+cu113 torchvision==0.13.1+cu113 torchaudio==0.12.1 --extra-index-url https://download.pytorch.org/whl/cu113

pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-1.10.2%2Bcu113.html

pip install -r requirements.txt

git clone git@github.com:Data-reindeer/NSL_MRL.git

Dataset Preparation

Datasets

We offer the processed dataset on Google Drive. To access the datasets, please download and extract the HIV, MUV, and PCBA datasets from the molecule_net.zip file, while the QM9 dataset can be extracted from qm9.zip. Please place the extracted files in the ./datasets/ folder, maintaining the following hierarchical structure:

./datasets/molecule_net
./datasets/qm9