README.md

Knowledge Distillation on Graphs

This repository contains the code and setup instructions for the project on Knowledge Distillation on Graphs as part of the course M.Inf.2204: Introduction to Graph Machine Learning. The final presentation can be found here.

• We applied two different knowledge distillation frameworks on OGBG-MolPCBA dataset.
• We exclusively worked on Graph Classification tasks as the amount of literature on knowledge distillation for Graph Classification is limited and often focused on Node Classification tasks.
• The two frameworks are:
  • GAKD: Graph Adversarial Knowledge Distillation
  • MuGSI: Distilling GNNs with Multi-Granularity Structural Information for Graph Classification
• We used the A100 and H100 GPUs for training and inference.

Project Structure

• teacher/: Contains the instructions for producing the teacher knowledge on the OGBG-MolPCBA dataset. We used GraphGPS framework to build the teacher knowledge.
• gakd/: Contains the code, setup instructions and results for the GAKD framework.
• mugsi/: Contains the code, setup instructions and results for the MuGSI framework.

Setup

We assume a slurm cluster for running the models. In case your setup differs, please look in the slurm scripts (that are submitted using sbatch) and adapt the commands accordingly.

• GML Environment:

  • Login to Cluster and Install Miniforge

    wget -O Miniforge3.sh "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh"
    bash Miniforge3.sh -b -p "${HOME}/conda"
    source "${HOME}/conda/etc/profile.d/conda.sh"
    conda activate
    

  • Create a new root directory for entire project.

    mkdir -p $HOME/knowledge-distillation-on-graphs
    cd $HOME/knowledge-distillation-on-graphs
    

  • Setup the conda based gml environment with dependencies.

    conda create -n gml python=3.11 -y
    conda activate gml
    pip install  torch==2.4.1 torchvision==0.19.1 torchaudio==2.4.1 --index-url https://download.pytorch.org/whl/cu121 --no-cache-dir
    pip install torch-scatter torch-sparse torch-scatter torch-geometric ogb  -f https://data.pyg.org/whl/torch-2.4.1+cu121.html --no-cache-dir
    pip install numpy matplotlib scipy pandas
    pip install pyg-lib -f https://data.pyg.org/whl/torch-2.4.1+cu121.html --no-cache-dir
    conda install openbabel fsspec rdkit -c conda-forge -y
    conda install lightning -c conda-forge
    pip install yacs torchmetrics performer-pytorch tensorboardX ogb
    
    pip install wandb # can be skipped as we did not complete wandb integration
    
    # mugsi specific
    conda install -y termcolor nvidia-ml-py3 PyMetis python-louvain networkx torch-scatter -c conda-forge
    
    

  • Now you can move to the teacher directory and follow the instructions to build the teacher knowledge.

  • After establishing the teacher knowledge, you can move to the gakd directory and follow the instructions to perform the GAKD experiments.

  • The sbatch scripts of both experiments assumes the gml environment presence and activates them before running the experiment python script via:

    source $HOME/conda/bin/activate gml