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Understanding over-squashing and bottlenecks on graphs via curvature

Code accompanying our paper (arXiv) at ICLR 2022, recipient of an Outstanding Paper Honorable Mention.

Manifolds and graphs can both exhibit curvature

Setup

The script setup_env.sh assumes that you have conda installed in ~/miniconda3 (as would result from an installation like this one). If you have it installed elsewhere please change the conda activation step in the first line of setup_env.sh as needed before running

source setup_env.sh

after which you'll have a conda environment env_curvature (name can be changed in .sh file) that you can activate in future. gdl is a helper library that we used for our experiments. You also may need to change the cudatoolkit/torch versions depending on your cuda version (we used 11.1).

Usage

To calculate Balanced Forman curvature, look at

from gdl.curvature.numba import balanced_forman_curvature     # if you're on CPU
from gdl.curvature.cuda import balanced_forman_curvature      # if you're on GPU with CUDA

To get a torch_geometric dataset preprocessed with SDRF, look at

from gdl.data import SDRFDataset

and if you're using CUDA set

import os
os.environ["DEVICE"] = "cuda"

or otherwise set the environment variable.

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