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This repository contains the implementation to reproduce the numerical experiments of the ICML 2022 paper Graph-Coupled Oscillator Networks

Requirements

Main dependencies (with python >= 3.7):<br /> torch==1.9.0<br /> torch-cluster==1.5.9<br /> torch-geometric==2.0.3<br /> torch-scatter==2.0.9<br /> torch-sparse==0.6.12<br /> torch-spline-conv==1.2.1<br /> torchdiffeq==0.2.2

Commands to install all the dependencies in a new conda environment <br /> (python 3.7 and cuda 10.2 -- for other cuda versions change accordingly)

conda create --name graphCON python=3.7
conda activate graphCON

pip install ogb pykeops
pip install torch==1.9.0
pip install torchdiffeq -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html

pip install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html
pip install torch-sparse -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html
pip install torch-cluster -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html
pip install torch-spline-conv -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html
pip install torch-geometric
pip install wandb

Run the experiments

To run each experiment, navigate into src/exp_dir (change exp_dir to the name of the corresponding experiment directory). There, simply do

python run_GNN.py --kwargs

where kwargs are specified in each individual run_GNN.py file.

Dataset and preprocessing

All data gets downloaded and preprocessed automatically and stored in ./data directory (which gets automatically created the first time one of the experiments is run).

Usage

GraphCON is a general framework for "stacking" many GNN layers (aka message passing mechanisms) in order to obtain a deep GNN which overcomes the oversmoothing problem. <br />

Given any standard GNN layer (such as GCN or GAT), GraphCON can be implemented using PyTorch (geometric) as simple as that:

from torch import nn
import torch
import torch.nn.functional as F


class GraphCON(nn.Module):
    def __init__(self, GNNs, dt=1., alpha=1., gamma=1., dropout=None):
        super(GraphCON, self).__init__()
        self.dt = dt
        self.alpha = alpha
        self.gamma = gamma
        self.GNNs = GNNs  # list of the individual GNN layers
        self.dropout = dropout

    def forward(self, X0, Y0, edge_index):
        # set initial values of ODEs
        X = X0
        Y = Y0
        # solve ODEs using simple IMEX scheme
        for gnn in self.GNNs:
            Y = Y + self.dt * (torch.relu(gnn(X, edge_index)) - self.alpha * Y - self.gamma * X)
            X = X + self.dt * Y

            if (self.dropout is not None):
                Y = F.dropout(Y, self.dropout, training=self.training)
                X = F.dropout(X, self.dropout, training=self.training)

        return X, Y

A deep GraphCON model using for instance Kipf & Welling's GCN as the underlying message passing mechanism can then be written as

from torch_geometric.nn import GCNConv


class deep_GNN(nn.Module):
    def __init__(self, nfeat, nhid, nclass, nlayers, dt=1., alpha=1., gamma=1., dropout=None):
        super(deep_GNN, self).__init__()
        self.enc = nn.Linear(nfeat, nhid)
        self.GNNs = nn.ModuleList()
        for _ in range(nlayers):
            self.GNNs.append(GCNConv(nhid, nhid))
        self.graphcon = GraphCON(self.GNNs, dt, alpha, gamma, dropout)
        self.dec = nn.Linear(nhid, nclass)

    def forward(self, x, edge_index):
        # compute initial values of ODEs (encode input)
        X0 = self.enc(x)
        Y0 = X0
        # stack GNNs using GraphCON
        X, Y = self.graphcon(X0, Y0, edge_index)
        # decode X state of GraphCON at final time for output nodes
        output = self.dec(X)
        return output

This is just an easy example to demonstrate the simple usage of GraphCON. You can find the full GraphCON models we used in our experiments in the src directory.

Citation

If you found our work useful in your research, please cite our paper at:

@article{graphcon,
  title={Graph-Coupled Oscillator Networks},
  author={Rusch, T Konstantin and Chamberlain, Benjamin P and Rowbottom, James and Mishra, Siddhartha and Bronstein, Michael M},
  journal={arXiv preprint arXiv:2202.02296},
  year={2022}
}

(Also consider starring the project on GitHub.)