https://github.com/rusty1s/himp-gnn

Hierarchical Inter-Message Passing for Learning on Molecular Graphs
https://github.com/rusty1s/himp-gnn

geometric-deep-learning graph-neural-networks graph-pooling junction-tree molecular-graph pytorch

Last synced: 26 days ago
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Hierarchical Inter-Message Passing for Learning on Molecular Graphs

• Host: GitHub
• URL: https://github.com/rusty1s/himp-gnn
• Owner: rusty1s
• Created: 2020-06-22T11:48:01.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2021-12-07T09:48:13.000Z (almost 3 years ago)
• Last Synced: 2024-05-09T23:46:05.889Z (6 months ago)
• Topics: geometric-deep-learning, graph-neural-networks, graph-pooling, junction-tree, molecular-graph, pytorch
• Language: Python
• Homepage: https://arxiv.org/abs/2006.12179
• Size: 163 KB
• Stars: 73
• Watchers: 5
• Forks: 5
• Open Issues: 5
• Metadata Files:
  • Readme: README.md

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README

        
Hierarchical Inter-Message Passing for Learning on Molecular Graphs




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This is a PyTorch implementation of **Hierarchical Inter-Message Passing for Learning on Molecular Graphs**, as described in our paper:

Matthias Fey, Jan-Gin Yuen, Frank Weichert: [Hierarchical Inter-Message Passing for Learning on Molecular Graphs](https://arxiv.org/abs/2006.12179) *(GRL+ 2020)*

## Requirements

* **[PyTorch](https://pytorch.org/get-started/locally/)** (>=1.4.0)

* **[PyTorch Geometric](https://github.com/rusty1s/pytorch_geometric)** (>=1.5.0)

* **[OGB](https://ogb.stanford.edu/)** (>=1.1.0)

## Experiments

Experiments can be run via:

```

$ python train_zinc_subset.py

$ python train_zinc_full.py

$ python train_hiv.py

$ python train_muv.py

$ python train_tox21.py

$ python train_ogbhiv.py

$ python train_ogbpcba.py

```

## Cite

Please cite [our paper](https://arxiv.org/abs/2006.12179) if you use this code in your own work:

```

@inproceedings{Fey/etal/2020,

  title={Hierarchical Inter-Message Passing for Learning on Molecular Graphs},

  author={Fey, M. and Yuen, J. G. and Weichert, F.},

  booktitle={ICML Graph Representation Learning and Beyond (GRL+) Workhop},

  year={2020},

}

```