torch-geometric

Name	torch-geometric JSON
Version	2.5.3 JSON
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home_page	None
Summary	Graph Neural Network Library for PyTorch
upload_time	2024-04-19 11:59:56
maintainer	None
docs_url	None
author	None
requires_python	>=3.8
license	None
keywords	deep-learning pytorch geometric-deep-learning graph-neural-networks graph-convolutional-networks
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            <p align="center">
  <img height="150" src="https://raw.githubusercontent.com/pyg-team/pyg_sphinx_theme/master/pyg_sphinx_theme/static/img/pyg_logo_text.svg?sanitize=true" />
</p>

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[![PyPI Version][pypi-image]][pypi-url]
[![Testing Status][testing-image]][testing-url]
[![Linting Status][linting-image]][linting-url]
[![Docs Status][docs-image]][docs-url]
[![Contributing][contributing-image]][contributing-url]
[![Slack][slack-image]][slack-url]

**[Documentation](https://pytorch-geometric.readthedocs.io)** | **[Paper](https://arxiv.org/abs/1903.02428)** | **[Colab Notebooks and Video Tutorials](https://pytorch-geometric.readthedocs.io/en/latest/get_started/colabs.html)** | **[External Resources](https://pytorch-geometric.readthedocs.io/en/latest/external/resources.html)** | **[OGB Examples](https://github.com/snap-stanford/ogb/tree/master/examples)**

**PyG** *(PyTorch Geometric)* is a library built upon [PyTorch](https://pytorch.org/) to easily write and train Graph Neural Networks (GNNs) for a wide range of applications related to structured data.

It consists of various methods for deep learning on graphs and other irregular structures, also known as *[geometric deep learning](http://geometricdeeplearning.com/)*, from a variety of published papers.
In addition, it consists of easy-to-use mini-batch loaders for operating on many small and single giant graphs, [multi GPU-support](https://github.com/pyg-team/pytorch_geometric/tree/master/examples/multi_gpu), [`torch.compile`](https://pytorch-geometric.readthedocs.io/en/latest/advanced/compile.html) support, [`DataPipe`](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/datapipe.py) support, a large number of common benchmark datasets (based on simple interfaces to create your own), the [GraphGym](https://pytorch-geometric.readthedocs.io/en/latest/advanced/graphgym.html) experiment manager, and helpful transforms, both for learning on arbitrary graphs as well as on 3D meshes or point clouds.

**[Click here to join our Slack community!][slack-url]**

<p align="center">
  <a href="https://medium.com/stanford-cs224w"><img style="max-width=: 941px" src="https://data.pyg.org/img/cs224w_tutorials.png" /></a>
</p>

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- [Library Highlights](#library-highlights)
- [Quick Tour for New Users](#quick-tour-for-new-users)
- [Architecture Overview](#architecture-overview)
- [Implemented GNN Models](#implemented-gnn-models)
- [Installation](#installation)

## Library Highlights

Whether you are a machine learning researcher or first-time user of machine learning toolkits, here are some reasons to try out PyG for machine learning on graph-structured data.

- **Easy-to-use and unified API**:
  All it takes is 10-20 lines of code to get started with training a GNN model (see the next section for a [quick tour](#quick-tour-for-new-users)).
  PyG is *PyTorch-on-the-rocks*: It utilizes a tensor-centric API and keeps design principles close to vanilla PyTorch.
  If you are already familiar with PyTorch, utilizing PyG is straightforward.
- **Comprehensive and well-maintained GNN models**:
  Most of the state-of-the-art Graph Neural Network architectures have been implemented by library developers or authors of research papers and are ready to be applied.
- **Great flexibility**:
  Existing PyG models can easily be extended for conducting your own research with GNNs.
  Making modifications to existing models or creating new architectures is simple, thanks to its easy-to-use message passing API, and a variety of operators and utility functions.
- **Large-scale real-world GNN models**:
  We focus on the need of GNN applications in challenging real-world scenarios, and support learning on diverse types of graphs, including but not limited to: scalable GNNs for graphs with millions of nodes; dynamic GNNs for node predictions over time; heterogeneous GNNs with multiple node types and edge types.
- **GraphGym integration**: GraphGym lets users easily reproduce GNN experiments, is able to launch and analyze thousands of different GNN configurations, and is customizable by registering new modules to a GNN learning pipeline.

## Quick Tour for New Users

In this quick tour, we highlight the ease of creating and training a GNN model with only a few lines of code.

### Train your own GNN model

In the first glimpse of PyG, we implement the training of a GNN for classifying papers in a citation graph.
For this, we load the [Cora](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.datasets.Planetoid.html) dataset, and create a simple 2-layer GCN model using the pre-defined [`GCNConv`](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GCNConv.html):

```python
import torch
from torch import Tensor
from torch_geometric.nn import GCNConv
from torch_geometric.datasets import Planetoid

dataset = Planetoid(root='.', name='Cora')

class GCN(torch.nn.Module):
    def __init__(self, in_channels, hidden_channels, out_channels):
        super().__init__()
        self.conv1 = GCNConv(in_channels, hidden_channels)
        self.conv2 = GCNConv(hidden_channels, out_channels)

    def forward(self, x: Tensor, edge_index: Tensor) -> Tensor:
        # x: Node feature matrix of shape [num_nodes, in_channels]
        # edge_index: Graph connectivity matrix of shape [2, num_edges]
        x = self.conv1(x, edge_index).relu()
        x = self.conv2(x, edge_index)
        return x

model = GCN(dataset.num_features, 16, dataset.num_classes)
```

<details>
<summary>We can now optimize the model in a training loop, similar to the <a href="https://pytorch.org/tutorials/beginner/basics/optimization_tutorial.html#full-implementation">standard PyTorch training procedure</a>.</summary>

```python
import torch.nn.functional as F

data = dataset[0]
optimizer = torch.optim.Adam(model.parameters(), lr=0.01)

for epoch in range(200):
    pred = model(data.x, data.edge_index)
    loss = F.cross_entropy(pred[data.train_mask], data.y[data.train_mask])

    # Backpropagation
    optimizer.zero_grad()
    loss.backward()
    optimizer.step()
```

</details>

More information about evaluating final model performance can be found in the corresponding [example](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py).

### Create your own GNN layer

In addition to the easy application of existing GNNs, PyG makes it simple to implement custom Graph Neural Networks (see [here](https://pytorch-geometric.readthedocs.io/en/latest/tutorial/create_gnn.html) for the accompanying tutorial).
For example, this is all it takes to implement the [edge convolutional layer](https://arxiv.org/abs/1801.07829) from Wang *et al.*:

$$x_i^{\\prime} ~ = ~ \\max\_{j \\in \\mathcal{N}(i)} ~ \\textrm{MLP}\_{\\theta} \\left( \[ ~ x_i, ~ x_j - x_i ~ \] \\right)$$

```python
import torch
from torch import Tensor
from torch.nn import Sequential, Linear, ReLU
from torch_geometric.nn import MessagePassing

class EdgeConv(MessagePassing):
    def __init__(self, in_channels, out_channels):
        super().__init__(aggr="max")  # "Max" aggregation.
        self.mlp = Sequential(
            Linear(2 * in_channels, out_channels),
            ReLU(),
            Linear(out_channels, out_channels),
        )

    def forward(self, x: Tensor, edge_index: Tensor) -> Tensor:
        # x: Node feature matrix of shape [num_nodes, in_channels]
        # edge_index: Graph connectivity matrix of shape [2, num_edges]
        return self.propagate(edge_index, x=x)  # shape [num_nodes, out_channels]

    def message(self, x_j: Tensor, x_i: Tensor) -> Tensor:
        # x_j: Source node features of shape [num_edges, in_channels]
        # x_i: Target node features of shape [num_edges, in_channels]
        edge_features = torch.cat([x_i, x_j - x_i], dim=-1)
        return self.mlp(edge_features)  # shape [num_edges, out_channels]
```

### Manage experiments with GraphGym

GraphGym allows you to manage and launch GNN experiments, using a highly modularized pipeline (see [here](https://pytorch-geometric.readthedocs.io/en/latest/advanced/graphgym.html) for the accompanying tutorial).

```
git clone https://github.com/pyg-team/pytorch_geometric.git
cd pytorch_geometric/graphgym
bash run_single.sh  # run a single GNN experiment (node/edge/graph-level)
bash run_batch.sh   # run a batch of GNN experiments, using differnt GNN designs/datasets/tasks
```

Users are highly encouraged to check out the [documentation](https://pytorch-geometric.readthedocs.io/en/latest), which contains additional tutorials on the essential functionalities of PyG, including data handling, creation of datasets and a full list of implemented methods, transforms, and datasets.
For a quick start, check out our [examples](https://github.com/pyg-team/pytorch_geometric/tree/master/examples) in `examples/`.

## Architecture Overview

PyG provides a multi-layer framework that enables users to build Graph Neural Network solutions on both low and high levels.
It comprises of the following components:

- The PyG **engine** utilizes the powerful PyTorch deep learning framework with full [`torch.compile`](https://pytorch-geometric.readthedocs.io/en/latest/advanced/compile.html) and [TorchScript](https://pytorch-geometric.readthedocs.io/en/latest/advanced/jit.html) support, as well as additions of efficient CPU/CUDA libraries for operating on sparse data, *e.g.*, [`pyg-lib`](https://github.com/pyg-team/pyg-lib).
- The PyG **storage** handles data processing, transformation and loading pipelines. It is capable of handling and processing large-scale graph datasets, and provides effective solutions for heterogeneous graphs. It further provides a variety of sampling solutions, which enable training of GNNs on large-scale graphs.
- The PyG **operators** bundle essential functionalities for implementing Graph Neural Networks. PyG supports important GNN building blocks that can be combined and applied to various parts of a GNN model, ensuring rich flexibility of GNN design.
- Finally, PyG provides an abundant set of GNN **models**, and examples that showcase GNN models on standard graph benchmarks. Thanks to its flexibility, users can easily build and modify custom GNN models to fit their specific needs.

<p align="center">
  <img width="100%" src="https://raw.githubusercontent.com/pyg-team/pytorch_geometric/master/docs/source/_figures/architecture.svg?sanitize=true" />
</p>

## Implemented GNN Models

We list currently supported PyG models, layers and operators according to category:

**GNN layers:**
All Graph Neural Network layers are implemented via the **[`nn.MessagePassing`](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.MessagePassing.html)** interface.
A GNN layer specifies how to perform message passing, *i.e.* by designing different message, aggregation and update functions as defined [here](https://pytorch-geometric.readthedocs.io/en/latest/tutorial/create_gnn.html).
These GNN layers can be stacked together to create Graph Neural Network models.

- **[GCNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GCNConv.html)** from Kipf and Welling: [Semi-Supervised Classification with Graph Convolutional Networks](https://arxiv.org/abs/1609.02907) (ICLR 2017) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py)\]
- **[ChebConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ChebConv.html)** from Defferrard *et al.*: [Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering](https://arxiv.org/abs/1606.09375) (NIPS 2016) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py#L36-L37)\]
- **[GATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GATConv.html)** from Veličković *et al.*: [Graph Attention Networks](https://arxiv.org/abs/1710.10903) (ICLR 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gat.py)\]

<details>
<summary><b>Expand to see all implemented GNN layers...</b></summary>

- **[GCN2Conv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GCN2Conv.html)** from Chen *et al.*: [Simple and Deep Graph Convolutional Networks](https://arxiv.org/abs/2007.02133) (ICML 2020) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn2_cora.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn2_ppi.py)\]
- **[SplineConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SplineConv.html)** from Fey *et al.*: [SplineCNN: Fast Geometric Deep Learning with Continuous B-Spline Kernels](https://arxiv.org/abs/1711.08920) (CVPR 2018) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/cora.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/faust.py)\]
- **[NNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.NNConv.html)** from Gilmer *et al.*: [Neural Message Passing for Quantum Chemistry](https://arxiv.org/abs/1704.01212) (ICML 2017) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/qm9_nn_conv.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mnist_nn_conv.py)\]
- **[CGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.CGConv.html)** from Xie and Grossman: [Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.145301) (Physical Review Letters 120, 2018)
- **[ECConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ECConv.html)** from Simonovsky and Komodakis: [Edge-Conditioned Convolution on Graphs](https://arxiv.org/abs/1704.02901) (CVPR 2017)
- **[EGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.EGConv.html)** from Tailor *et al.*: [Adaptive Filters and Aggregator Fusion for Efficient Graph Convolutions](https://arxiv.org/abs/2104.01481) (GNNSys 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/egc.py)\]
- **[GATv2Conv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GATv2Conv.html)** from Brody *et al.*: [How Attentive are Graph Attention Networks?](https://arxiv.org/abs/2105.14491) (ICLR 2022)
- **[TransformerConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.TransformerConv.html)** from Shi *et al.*: [Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification](https://arxiv.org/abs/2009.03509) (CoRR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/unimp_arxiv.py)\]
- **[SAGEConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SAGEConv.html)** from Hamilton *et al.*: [Inductive Representation Learning on Large Graphs](https://arxiv.org/abs/1706.02216) (NIPS 2017) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/reddit.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_products_sage.py), [**Example3**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_sage_unsup.py), [**Example4**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_sage_unsup_ppi.py)\]
- **[GraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GraphConv.html)** from, *e.g.*, Morris *et al.*: [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://arxiv.org/abs/1810.02244) (AAAI 2019)
- **[GatedGraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GatedGraphConv.html)** from Li *et al.*: [Gated Graph Sequence Neural Networks](https://arxiv.org/abs/1511.05493) (ICLR 2016)
- **[ResGatedGraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ResGatedGraphConv.html)** from Bresson and Laurent: [Residual Gated Graph ConvNets](https://arxiv.org/abs/1711.07553) (CoRR 2017)
- **[GINConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GINConv.html)** from Xu *et al.*: [How Powerful are Graph Neural Networks?](https://arxiv.org/abs/1810.00826) (ICLR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mutag_gin.py)\]
- **[GINEConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GINEConv.html)** from Hu *et al.*: [Strategies for Pre-training Graph Neural Networks](https://arxiv.org/abs/1905.12265) (ICLR 2020)
- **[ARMAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ARMAConv.html)** from Bianchi *et al.*: [Graph Neural Networks with Convolutional ARMA Filters](https://arxiv.org/abs/1901.01343) (CoRR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/arma.py)\]
- **[SGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SGConv.html)** from Wu *et al.*: [Simplifying Graph Convolutional Networks](https://arxiv.org/abs/1902.07153) (CoRR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/sgc.py)\]
- **[APPNP](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.APPNP.html)** from Klicpera *et al.*: [Predict then Propagate: Graph Neural Networks meet Personalized PageRank](https://arxiv.org/abs/1810.05997) (ICLR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/citation/appnp.py)\]
- **[MFConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.MFConv.html)** from Duvenaud *et al.*: [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://arxiv.org/abs/1509.09292) (NIPS 2015)
- **[AGNNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.AGNNConv.html)** from Thekumparampil *et al.*: [Attention-based Graph Neural Network for Semi-Supervised Learning](https://arxiv.org/abs/1803.03735) (CoRR 2017) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/agnn.py)\]
- **[TAGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.TAGConv.html)** from Du *et al.*: [Topology Adaptive Graph Convolutional Networks](https://arxiv.org/abs/1710.10370) (CoRR 2017) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/tagcn.py)\]
- **[PNAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PNAConv.html)** from Corso *et al.*: [Principal Neighbourhood Aggregation for Graph Nets](https://arxiv.org/abs/2004.05718) (CoRR 2020) \[**[Example](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/pna.py)**\]
- **[FAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FAConv.html)** from Bo *et al.*: [Beyond Low-Frequency Information in Graph Convolutional Networks](https://arxiv.org/abs/2101.00797) (AAAI 2021)
- **[PDNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.nn.conv.PDNConv.html)** from Rozemberczki *et al.*: [Pathfinder Discovery Networks for Neural Message Passing](https://arxiv.org/abs/2010.12878) (WWW 2021)
- **[RGCNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.RGCNConv.html)** from Schlichtkrull *et al.*: [Modeling Relational Data with Graph Convolutional Networks](https://arxiv.org/abs/1703.06103) (ESWC 2018) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rgcn.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rgcn_link_pred.py)\]
- **[RGATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.RGATConv.html)** from Busbridge *et al.*: [Relational Graph Attention Networks](https://arxiv.org/abs/1904.05811) (CoRR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rgat.py)\]
- **[FiLMConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FiLMConv.html)** from Brockschmidt: [GNN-FiLM: Graph Neural Networks with Feature-wise Linear Modulation](https://arxiv.org/abs/1906.12192) (ICML 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/film.py)\]
- **[SignedConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SignedConv.html)** from Derr *et al.*: [Signed Graph Convolutional Network](https://arxiv.org/abs/1808.06354) (ICDM 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/signed_gcn.py)\]
- **[DNAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.DNAConv.html)** from Fey: [Just Jump: Dynamic Neighborhood Aggregation in Graph Neural Networks](https://arxiv.org/abs/1904.04849) (ICLR-W 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/dna.py)\]
- **[PANConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PANConv.html)** from Ma *et al.*: [Path Integral Based Convolution and Pooling for Graph Neural Networks](https://arxiv.org/abs/2006.16811) (NeurIPS 2020)
- **[PointNetConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PointNetConv.html)** (including **[Iterative Farthest Point Sampling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.fps.html)**, dynamic graph generation based on **[nearest neighbor](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.knn_graph.html)** or **[maximum distance](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.radius_graph.html)**, and **[k-NN interpolation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.unpool.knn_interpolate.html)** for upsampling) from Qi *et al.*: [PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation](https://arxiv.org/abs/1612.00593) (CVPR 2017) and [PointNet++: Deep Hierarchical Feature Learning on Point Sets in a Metric Space](https://arxiv.org/abs/1706.02413) (NIPS 2017) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/pointnet2_classification.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/pointnet2_segmentation.py)\]
- **[EdgeConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.EdgeConv.html)** from Wang *et al.*: [Dynamic Graph CNN for Learning on Point Clouds](https://arxiv.org/abs/1801.07829) (CoRR, 2018) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/dgcnn_classification.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/dgcnn_segmentation.py)\]
- **[XConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.XConv.html)** from Li *et al.*: [PointCNN: Convolution On X-Transformed Points](https://arxiv.org/abs/1801.07791) (NeurIPS 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/points/point_cnn.py)\]
- **[PPFConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PPFConv.html)** from Deng *et al.*: [PPFNet: Global Context Aware Local Features for Robust 3D Point Matching](https://arxiv.org/abs/1802.02669) (CVPR 2018)
- **[GMMConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GMMConv.html)** from Monti *et al.*: [Geometric Deep Learning on Graphs and Manifolds using Mixture Model CNNs](https://arxiv.org/abs/1611.08402) (CVPR 2017)
- **[FeaStConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FeaStConv.html)** from Verma *et al.*: [FeaStNet: Feature-Steered Graph Convolutions for 3D Shape Analysis](https://arxiv.org/abs/1706.05206) (CVPR 2018)
- **[PointTransformerConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PointTransformerConv.html)** from Zhao *et al.*: [Point Transformer](https://arxiv.org/abs/2012.09164) (2020)
- **[HypergraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.HypergraphConv.html)** from Bai *et al.*: [Hypergraph Convolution and Hypergraph Attention](https://arxiv.org/abs/1901.08150) (CoRR 2019)
- **[GravNetConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GravNetConv.html)** from Qasim *et al.*: [Learning Representations of Irregular Particle-detector Geometry with Distance-weighted Graph Networks](https://arxiv.org/abs/1902.07987) (European Physics Journal C, 2019)
- **[SuperGAT](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SuperGATConv.html)** from Kim and Oh: [How To Find Your Friendly Neighborhood: Graph Attention Design With Self-Supervision](https://openreview.net/forum?id=Wi5KUNlqWty) (ICLR 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/super_gat.py)\]
- **[HGTConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.HGTConv.html)** from Hu *et al.*: [Heterogeneous Graph Transformer](https://arxiv.org/abs/2003.01332) (WWW 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/hgt_dblp.py)\]
- **[HEATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.HEATonv.html)** from Mo *et al.*: [Heterogeneous Edge-Enhanced Graph Attention Network For Multi-Agent Trajectory Prediction](https://arxiv.org/abs/2106.07161) (CoRR 2021)
- **[SSGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SSGConv.html)** from Zhu *et al.*: [Simple Spectral Graph Convolution](https://openreview.net/forum?id=CYO5T-YjWZV) (ICLR 2021)
- **[FusedGATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FusedGATConv.html)** from Zhang *et al.*: [Understanding GNN Computational Graph: A Coordinated Computation, IO, and Memory Perspective](https://proceedings.mlsys.org/paper/2022/file/9a1158154dfa42caddbd0694a4e9bdc8-Paper.pdf) (MLSys 2022)
- **[GPSConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GPSConv.html)** from Rampášek *et al.*: [Recipe for a General, Powerful, Scalable Graph Transformer](https://arxiv.org/abs/2205.12454) (NeurIPS 2022) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_gps.py)\]

</details>

**Pooling layers:**
Graph pooling layers combine the vectorial representations of a set of nodes in a graph (or a subgraph) into a single vector representation that summarizes its properties of nodes.
It is commonly applied to graph-level tasks, which require combining node features into a single graph representation.

- **[Top-K Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.TopKPooling.html)** from Gao and Ji: [Graph U-Nets](https://arxiv.org/abs/1905.05178) (ICML 2019), Cangea *et al.*: [Towards Sparse Hierarchical Graph Classifiers](https://arxiv.org/abs/1811.01287) (NeurIPS-W 2018) and Knyazev *et al.*: [Understanding Attention and Generalization in Graph Neural Networks](https://arxiv.org/abs/1905.02850) (ICLR-W 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_topk_pool.py)\]
- **[DiffPool](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.dense.dense_diff_pool.html)** from Ying *et al.*: [Hierarchical Graph Representation Learning with Differentiable Pooling](https://arxiv.org/abs/1806.08804) (NeurIPS 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_diff_pool.py)\]

<details>
<summary><b>Expand to see all implemented pooling layers...</b></summary>

- **[Attentional Aggregation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.AttentionalAggregation.html)** from Li *et al.*: [Graph Matching Networks for Learning the Similarity of Graph Structured Objects](https://arxiv.org/abs/1904.12787) (ICML 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/global_attention.py)\]
- **[Set2Set](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.Set2Set.html)** from Vinyals *et al.*: [Order Matters: Sequence to Sequence for Sets](https://arxiv.org/abs/1511.06391) (ICLR 2016) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/set2set.py)\]
- **[Sort Aggregation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.SortAggregation.html)** from Zhang *et al.*: [An End-to-End Deep Learning Architecture for Graph Classification](https://www.cse.wustl.edu/~muhan/papers/AAAI_2018_DGCNN.pdf) (AAAI 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/sort_pool.py)\]
- **[MinCut Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.dense.dense_mincut_pool.html)** from Bianchi *et al.*: [Spectral Clustering with Graph Neural Networks for Graph Pooling](https://arxiv.org/abs/1907.00481) (ICML 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_mincut_pool.py)\]
- **[DMoN Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.dense.DMoNPooling.html)** from Tsitsulin *et al.*: [Graph Clustering with Graph Neural Networks](https://arxiv.org/abs/2006.16904) (CoRR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_dmon_pool.py)\]
- **[Graclus Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.graclus.html)** from Dhillon *et al.*: [Weighted Graph Cuts without Eigenvectors: A Multilevel Approach](http://www.cs.utexas.edu/users/inderjit/public_papers/multilevel_pami.pdf) (PAMI 2007) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mnist_graclus.py)\]
- **[Voxel Grid Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.voxel_grid.html)** from, *e.g.*, Simonovsky and Komodakis: [Dynamic Edge-Conditioned Filters in Convolutional Neural Networks on Graphs](https://arxiv.org/abs/1704.02901) (CVPR 2017) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mnist_voxel_grid.py)\]
- **[SAG Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.SAGPooling.html)** from Lee *et al.*: [Self-Attention Graph Pooling](https://arxiv.org/abs/1904.08082) (ICML 2019) and Knyazev *et al.*: [Understanding Attention and Generalization in Graph Neural Networks](https://arxiv.org/abs/1905.02850) (ICLR-W 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/sag_pool.py)\]
- **[Edge Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.EdgePooling.html)** from Diehl *et al.*: [Towards Graph Pooling by Edge Contraction](https://graphreason.github.io/papers/17.pdf) (ICML-W 2019) and Diehl: [Edge Contraction Pooling for Graph Neural Networks](https://arxiv.org/abs/1905.10990) (CoRR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/edge_pool.py)\]
- **[ASAPooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.ASAPooling.html)** from Ranjan *et al.*: [ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations](https://arxiv.org/abs/1911.07979) (AAAI 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/asap.py)\]
- **[PANPooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.PANPooling.html)** from Ma *et al.*: [Path Integral Based Convolution and Pooling for Graph Neural Networks](https://arxiv.org/abs/2006.16811) (NeurIPS 2020)
- **[MemPooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.MemPooling.html)** from Khasahmadi *et al.*: [Memory-Based Graph Networks](https://arxiv.org/abs/2002.09518) (ICLR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mem_pool.py)\]
- **[Graph Multiset Transformer](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.GraphMultisetTransformer.html)** from Baek *et al.*: [Accurate Learning of Graph Representations with Graph Multiset Pooling](https://arxiv.org/abs/2102.11533) (ICLR 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_gmt.py)\]
- **[Equilibrium Aggregation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.EquilibriumAggregation.html)** from Bartunov *et al.*: [](https://arxiv.org/abs/2202.12795) (UAI 2022) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/equilibrium_median.py)\]

</details>

**GNN models:**
Our supported GNN models incorporate multiple message passing layers, and users can directly use these pre-defined models to make predictions on graphs.
Unlike simple stacking of GNN layers, these models could involve pre-processing, additional learnable parameters, skip connections, graph coarsening, etc.

- **[SchNet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.SchNet.html)** from Schütt *et al.*: [SchNet: A Continuous-filter Convolutional Neural Network for Modeling Quantum Interactions](https://arxiv.org/abs/1706.08566) (NIPS 2017) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/qm9_pretrained_schnet.py)\]
- **[DimeNet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DimeNet.html)** and **[DimeNetPlusPlus](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DimeNetPlusPlus.html)** from Klicpera *et al.*: [Directional Message Passing for Molecular Graphs](https://arxiv.org/abs/2003.03123) (ICLR 2020) and [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://arxiv.org/abs/2011.14115) (NeurIPS-W 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/qm9_pretrained_dimenet.py)\]
- **[Node2Vec](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.Node2Vec.html)** from Grover and Leskovec: [node2vec: Scalable Feature Learning for Networks](https://arxiv.org/abs/1607.00653) (KDD 2016) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/node2vec.py)\]
- **[Deep Graph Infomax](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DeepGraphInfomax.html)** from Veličković *et al.*: [Deep Graph Infomax](https://arxiv.org/abs/1809.10341) (ICLR 2019) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/infomax_transductive.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/infomax_inductive.py)\]
- **Deep Multiplex Graph Infomax** from Park *et al.*: [Unsupervised Attributed Multiplex Network Embedding](https://arxiv.org/abs/1911.06750) (AAAI 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/dmgi_unsup.py)\]
- **[Masked Label Prediction](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.MaskLabel.html)** from Shi *et al.*: [Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification](https://arxiv.org/abs/2009.03509) (CoRR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/unimp_arxiv.py)\]
- **[PMLP](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.PMLP.html)** from Yang *et al.*: [Graph Neural Networks are Inherently Good Generalizers: Insights by Bridging GNNs and MLPs](https://arxiv.org/abs/2212.09034) (ICLR 2023)

<details>
<summary><b>Expand to see all implemented GNN models...</b></summary>

- **[Jumping Knowledge](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.JumpingKnowledge.html)** from Xu *et al.*: [Representation Learning on Graphs with Jumping Knowledge Networks](https://arxiv.org/abs/1806.03536) (ICML 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/gin.py#L54-L106)\]
- A **[MetaLayer](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.MetaLayer.html)** for building any kind of graph network similar to the [TensorFlow Graph Nets library](https://github.com/deepmind/graph_nets) from Battaglia *et al.*: [Relational Inductive Biases, Deep Learning, and Graph Networks](https://arxiv.org/abs/1806.01261) (CoRR 2018)
- **[MetaPath2Vec](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.MetaPath2Vec.html)** from Dong *et al.*: [metapath2vec: Scalable Representation Learning for Heterogeneous Networks](https://ericdongyx.github.io/papers/KDD17-dong-chawla-swami-metapath2vec.pdf) (KDD 2017) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/metapath2vec.py)\]
- All variants of **[Graph Autoencoders](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.GAE.html)** and **[Variational Autoencoders](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.VGAE.html)** from:
  - [Variational Graph Auto-Encoders](https://arxiv.org/abs/1611.07308) from Kipf and Welling (NIPS-W 2016) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/autoencoder.py)\]
  - [Adversarially Regularized Graph Autoencoder for Graph Embedding](https://arxiv.org/abs/1802.04407) from Pan *et al.* (IJCAI 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/argva_node_clustering.py)\]
  - [Simple and Effective Graph Autoencoders with One-Hop Linear Models](https://arxiv.org/abs/2001.07614) from Salha *et al.* (ECML 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/autoencoder.py)\]
- **[SEAL](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/seal_link_pred.py)** from Zhang and Chen: [Link Prediction Based on Graph Neural Networks](https://arxiv.org/pdf/1802.09691.pdf) (NeurIPS 2018) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/seal_link_pred.py)\]
- **[RENet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.RENet.html)** from Jin *et al.*: [Recurrent Event Network for Reasoning over Temporal Knowledge Graphs](https://arxiv.org/abs/1904.05530) (ICLR-W 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/renet.py)\]
- **[GraphUNet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.GraphUNet.html)** from Gao and Ji: [Graph U-Nets](https://arxiv.org/abs/1905.05178) (ICML 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_unet.py)\]
- **[AttentiveFP](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.AttentiveFP.html)** from Xiong *et al.*: [Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism](https://pubs.acs.org/doi/10.1021/acs.jmedchem.9b00959) (J. Med. Chem. 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/attentive_fp.py)\]
- **[DeepGCN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DeepGCNLayer.html)** and the **[GENConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GENConv.html)** from Li *et al.*: [DeepGCNs: Can GCNs Go as Deep as CNNs?](https://arxiv.org/abs/1904.03751) (ICCV 2019) and [DeeperGCN: All You Need to Train Deeper GCNs](https://arxiv.org/abs/2006.07739) (CoRR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_proteins_deepgcn.py)\]
- **[RECT](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.RECT_L.html)** from Wang *et al.*: [Network Embedding with Completely-imbalanced Labels](https://ieeexplore.ieee.org/document/8979355) (TKDE 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rect.py)\]
- **[GNNExplainer](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.explain.algorithm.GNNExplainer.html)** from Ying *et al.*: [GNNExplainer: Generating Explanations for Graph Neural Networks](https://arxiv.org/abs/1903.03894) (NeurIPS 2019) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/explain/gnn_explainer.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/explain/gnn_explainer_ba_shapes.py), [**Example3**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/explain/gnn_explainer_link_pred.py)\]
- **Graph-less Neural Networks** from Zhang *et al.*: [Graph-less Neural Networks: Teaching Old MLPs New Tricks via Distillation](https://arxiv.org/abs/2110.08727) (CoRR 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/glnn.py)\]
- **[LINKX](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.LINKX.html)** from Lim *et al.*: [Large Scale Learning on Non-Homophilous Graphs:
  New Benchmarks and Strong Simple Methods](https://arxiv.org/abs/2110.14446) (NeurIPS 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/linkx.py)\]
- **[RevGNN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.GroupAddRev.html)** from Li *et al.*: [Training Graph Neural with 1000 Layers](https://arxiv.org/abs/2106.07476) (ICML 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rev_gnn.py)\]
- **[TransE](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.TransE.html)** from Bordes *et al.*: [Translating Embeddings for Modeling Multi-Relational Data](https://proceedings.neurips.cc/paper/2013/file/1cecc7a77928ca8133fa24680a88d2f9-Paper.pdf) (NIPS 2013) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\]
- **[ComplEx](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.ComplEx.html)** from Trouillon *et al.*: [Complex Embeddings for Simple Link Prediction](https://arxiv.org/abs/1606.06357) (ICML 2016) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\]
- **[DistMult](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.DistMult.html)** from Yang *et al.*: [Embedding Entities and Relations for Learning and Inference in Knowledge Bases](https://arxiv.org/abs/1412.6575) (ICLR 2015) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\]
- **[RotatE](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.RotatE.html)** from Sun *et al.*: [RotatE: Knowledge Graph Embedding by Relational Rotation in Complex Space](https://arxiv.org/abs/1902.10197) (ICLR 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\]

</details>

**GNN operators and utilities:**
PyG comes with a rich set of neural network operators that are commonly used in many GNN models.
They follow an extensible design: It is easy to apply these operators and graph utilities to existing GNN layers and models to further enhance model performance.

- **[DropEdge](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.dropout_edge)** from Rong *et al.*: [DropEdge: Towards Deep Graph Convolutional Networks on Node Classification](https://openreview.net/forum?id=Hkx1qkrKPr) (ICLR 2020)
- **[DropNode](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.dropout_node)**, **[MaskFeature](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.mask_feature)** and **[AddRandomEdge](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.add_random_edge)** from You *et al.*: [Graph Contrastive Learning with Augmentations](https://arxiv.org/abs/2010.13902) (NeurIPS 2020)
- **[DropPath](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.dropout_path)** from Li *et al.*: [MaskGAE: Masked Graph Modeling Meets Graph Autoencoders](https://arxiv.org/abs/2205.10053) (arXiv 2022)
- **[ShuffleNode](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.shuffle_node)** from Veličković *et al.*: [Deep Graph Infomax](https://arxiv.org/abs/1809.10341) (ICLR 2019)
- **[GraphNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.GraphNorm.html)** from Cai *et al.*: [GraphNorm: A Principled Approach to Accelerating Graph Neural Network Training](https://proceedings.mlr.press/v139/cai21e.html) (ICML 2021)
- **[GDC](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.transforms.GDC.html)** from Klicpera *et al.*: [Diffusion Improves Graph Learning](https://arxiv.org/abs/1911.05485) (NeurIPS 2019) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py)\]

<details>
<summary><b>Expand to see all implemented GNN operators and utilities...</b></summary>

- **[GraphSizeNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.GraphSizeNorm.html)** from Dwivedi *et al.*: [Benchmarking Graph Neural Networks](https://arxiv.org/abs/2003.00982) (CoRR 2020)
- **[PairNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.PairNorm.html)** from Zhao and Akoglu: [PairNorm: Tackling Oversmoothing in GNNs](https://arxiv.org/abs/1909.12223) (ICLR 2020)
- **[MeanSubtractionNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.MeanSubtractionNorm.html)** from Yang *et al.*: [Revisiting "Over-smoothing" in Deep GCNs](https://arxiv.org/abs/2003.13663) (CoRR 2020)
- **[DiffGroupNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.DiffGroupNorm.html)** from Zhou *et al.*: [Towards Deeper Graph Neural Networks with Differentiable Group Normalization](https://arxiv.org/abs/2006.06972) (NeurIPS 2020)
- **[Tree Decomposition](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.tree_decomposition)** from Jin *et al.*: [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://arxiv.org/abs/1802.04364) (ICML 2018)
- **[TGN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.TGNMemory.html)** from Rossi *et al.*: [Temporal Graph Networks for Deep Learning on Dynamic Graphs](https://arxiv.org/abs/2006.10637) (GRL+ 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/tgn.py)\]
- **[Weisfeiler Lehman Operator](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.WLConv.html)** from Weisfeiler and Lehman: [A Reduction of a Graph to a Canonical Form and an Algebra Arising During this Reduction](https://www.iti.zcu.cz/wl2018/pdf/wl_paper_translation.pdf) (Nauchno-Technicheskaya Informatsia 1968) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/wl_kernel.py)\]
- **[Continuous Weisfeiler Lehman Operator](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.WLConvContinuous.html)** from Togninalli *et al.*: [Wasserstein Weisfeiler-Lehman Graph Kernels](https://arxiv.org/abs/1906.01277) (NeurIPS 2019)
- **[Label Propagation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.LabelPropagation.html)** from Zhu and Ghahramani: [Learning from Labeled and Unlabeled Data with Label Propagation](http://mlg.eng.cam.ac.uk/zoubin/papers/CMU-CALD-02-107.pdf) (CMU-CALD 2002) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/label_prop.py)\]
- **[Local Degree Profile](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.LocalDegreeProfile)** from Cai and Wang: [A Simple yet Effective Baseline for Non-attribute Graph Classification](https://arxiv.org/abs/1811.03508) (CoRR 2018)
- **[CorrectAndSmooth](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.CorrectAndSmooth.html)** from Huang *et al.*: [Combining Label Propagation And Simple Models Out-performs Graph Neural Networks](https://arxiv.org/abs/2010.13993) (CoRR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/correct_and_smooth.py)\]
- **[Gini](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.functional.gini.html)** and **[BRO](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.functional.bro.html)** regularization from Henderson *et al.*: [Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity](https://arxiv.org/abs/2105.04854) (ICML 2021)
- **[RootedEgoNets](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.RootedEgoNets)** and **[RootedRWSubgraph](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.RootedRWSubgraph)** from Zhao *et al.*: [From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness](https://arxiv.org/abs/2110.03753) (ICLR 2022)
- **[FeaturePropagation](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.FeaturePropagation)** from Rossi *et al.*: [On the Unreasonable Effectiveness of Feature Propagation in Learning on Graphs with Missing Node Features](https://arxiv.org/abs/2111.12128) (CoRR 2021)

</details>

**Scalable GNNs:**
PyG supports the implementation of Graph Neural Networks that can scale to large-scale graphs.
Such application is challenging since the entire graph, its associated features and the GNN parameters cannot fit into GPU memory.
Many state-of-the-art scalability approaches tackle this challenge by sampling neighborhoods for mini-batch training, graph clustering and partitioning, or by using simplified GNN models.
These approaches have been implemented in PyG, and can benefit from the above GNN layers, operators and models.

- **[NeighborLoader](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.NeighborLoader)** from Hamilton *et al.*: [Inductive Representation Learning on Large Graphs](https://arxiv.org/abs/1706.02216) (NIPS 2017) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/reddit.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_products_sage.py), [**Example3**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_products_gat.py), [**Example4**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/to_hetero_mag.py)\]
- **[ClusterGCN](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.ClusterLoader)** from Chiang *et al.*: [Cluster-GCN: An Efficient Algorithm for Training Deep and Large Graph Convolutional Networks](https://arxiv.org/abs/1905.07953) (KDD 2019) \[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/cluster_gcn_reddit.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/cluster_gcn_ppi.py)\]
- **[GraphSAINT](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.GraphSAINTSampler)** from Zeng *et al.*: [GraphSAINT: Graph Sampling Based Inductive Learning Method](https://arxiv.org/abs/1907.04931) (ICLR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_saint.py)\]

<details>
<summary><b>Expand to see all implemented scalable GNNs...</b></summary>

- **[ShaDow](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.ShaDowKHopSampler)** from Zeng *et al.*: [Decoupling the Depth and Scope of Graph Neural Networks](https://arxiv.org/abs/2201.07858) (NeurIPS 2021) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/shadow.py)\]
- **[SIGN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.transforms.SIGN.html)** from Rossi *et al.*: [SIGN: Scalable Inception Graph Neural Networks](https://arxiv.org/abs/2004.11198) (CoRR 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/sign.py)\]
- **[HGTLoader](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.loader.HGTLoader.html)** from Hu *et al.*: [Heterogeneous Graph Transformer](https://arxiv.org/abs/2003.01332) (WWW 2020) \[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/to_hetero_mag.py)\]

</details>

## Installation

PyG is available for Python 3.8 to Python 3.12.

### Anaconda

You can now install PyG via [Anaconda](https://anaconda.org/pyg/pyg) for all major OS/PyTorch/CUDA combinations 🤗
If you have not yet installed PyTorch, install it via `conda` as described in the [official PyTorch documentation](https://pytorch.org/get-started/locally/).
Given that you have PyTorch installed (`>=1.8.0`), simply run

```
conda install pyg -c pyg
```

### PyPi

From **PyG 2.3** onwards, you can install and use PyG **without any external library** required except for PyTorch.
For this, simply run

```
pip install torch_geometric
```

### Additional Libraries

If you want to utilize the full set of features from PyG, there exists several additional libraries you may want to install:

- **[`pyg-lib`](https://github.com/pyg-team/pyg-lib)**: Heterogeneous GNN operators and graph sampling routines
- **[`torch-scatter`](https://github.com/rusty1s/pytorch_scatter)**: Accelerated and efficient sparse reductions
- **[`torch-sparse`](https://github.com/rusty1s/pytorch_sparse)**: [`SparseTensor`](https://pytorch-geometric.readthedocs.io/en/latest/advanced/sparse_tensor.html) support
- **[`torch-cluster`](https://github.com/rusty1s/pytorch_cluster)**: Graph clustering routines
- **[`torch-spline-conv`](https://github.com/rusty1s/pytorch_spline_conv)**: [`SplineConv`](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SplineConv.html) support

These packages come with their own CPU and GPU kernel implementations based on the [PyTorch C++/CUDA/hip(ROCm) extension interface](https://github.com/pytorch/extension-cpp).
For a basic usage of PyG, these dependencies are **fully optional**.
We recommend to start with a minimal installation, and install additional dependencies once you start to actually need them.

For ease of installation of these extensions, we provide `pip` wheels for all major OS/PyTorch/CUDA combinations, see [here](https://data.pyg.org/whl).

#### PyTorch 2.2

To install the binaries for PyTorch 2.2.0, simply run

```
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.2.0+${CUDA}.html
```

where `${CUDA}` should be replaced by either `cpu`, `cu118`, or `cu121` depending on your PyTorch installation.

|             | `cpu` | `cu118` | `cu121` |
| ----------- | ----- | ------- | ------- |
| **Linux**   | ✅     | ✅       | ✅       |
| **Windows** | ✅     | ✅       | ✅       |
| **macOS**   | ✅     |         |         |

#### PyTorch 2.1

To install the binaries for PyTorch 2.1.0, simply run

```
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.1.0+${CUDA}.html
```

where `${CUDA}` should be replaced by either `cpu`, `cu118`, or `cu121` depending on your PyTorch installation.

|             | `cpu` | `cu118` | `cu121` |
| ----------- | ----- | ------- | ------- |
| **Linux**   | ✅     | ✅       | ✅       |
| **Windows** | ✅     | ✅       | ✅       |
| **macOS**   | ✅     |         |         |

**Note:** Binaries of older versions are also provided for PyTorch 1.4.0, PyTorch 1.5.0, PyTorch 1.6.0, PyTorch 1.7.0/1.7.1, PyTorch 1.8.0/1.8.1, PyTorch 1.9.0, PyTorch 1.10.0/1.10.1/1.10.2, PyTorch 1.11.0, PyTorch 1.12.0/1.12.1, PyTorch 1.13.0/1.13.1, and PyTorch 2.0.0 (following the same procedure).
**For older versions, you might need to explicitly specify the latest supported version number** or install via `pip install --no-index` in order to prevent a manual installation from source.
You can look up the latest supported version number [here](https://data.pyg.org/whl).

### NVIDIA PyG Container

NVIDIA provides a PyG docker container for effortlessly training and deploying GPU accelerated GNNs with PyG, see [here](https://catalog.ngc.nvidia.com/orgs/nvidia/containers/pyg).

### Nightly and Master

In case you want to experiment with the latest PyG features which are not fully released yet, either install the **nightly version** of PyG via

```
pip install pyg-nightly
```

or install PyG **from master** via

```
pip install git+https://github.com/pyg-team/pytorch_geometric.git
```

### ROCm Wheels

The external [`pyg-rocm-build` repository](https://github.com/Looong01/pyg-rocm-build) provides wheels and detailed instructions on how to install PyG for ROCm.
If you have any questions about it, please open an issue [here](https://github.com/Looong01/pyg-rocm-build/issues).

## Cite

Please cite [our paper](https://arxiv.org/abs/1903.02428) (and the respective papers of the methods used) if you use this code in your own work:

```
@inproceedings{Fey/Lenssen/2019,
  title={Fast Graph Representation Learning with {PyTorch Geometric}},
  author={Fey, Matthias and Lenssen, Jan E.},
  booktitle={ICLR Workshop on Representation Learning on Graphs and Manifolds},
  year={2019},
}
```

Feel free to [email us](mailto:matthias.fey@tu-dortmund.de) if you wish your work to be listed in the [external resources](https://pytorch-geometric.readthedocs.io/en/latest/external/resources.html).
If you notice anything unexpected, please open an [issue](https://github.com/pyg-team/pytorch_geometric/issues) and let us know.
If you have any questions or are missing a specific feature, feel free [to discuss them with us](https://github.com/pyg-team/pytorch_geometric/discussions).
We are motivated to constantly make PyG even better.

[contributing-image]: https://img.shields.io/badge/contributions-welcome-brightgreen.svg?style=flat
[contributing-url]: https://github.com/pyg-team/pytorch_geometric/blob/master/.github/CONTRIBUTING.md
[docs-image]: https://readthedocs.org/projects/pytorch-geometric/badge/?version=latest
[docs-url]: https://pytorch-geometric.readthedocs.io/en/latest
[linting-image]: https://github.com/pyg-team/pytorch_geometric/actions/workflows/linting.yml/badge.svg
[linting-url]: https://github.com/pyg-team/pytorch_geometric/actions/workflows/linting.yml
[pypi-image]: https://badge.fury.io/py/torch-geometric.svg
[pypi-url]: https://pypi.python.org/pypi/torch-geometric
[slack-image]: https://img.shields.io/badge/slack-pyg-brightgreen
[slack-url]: https://data.pyg.org/slack.html
[testing-image]: https://github.com/pyg-team/pytorch_geometric/actions/workflows/testing.yml/badge.svg
[testing-url]: https://github.com/pyg-team/pytorch_geometric/actions/workflows/testing.yml


            

Raw data

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    "keywords": "deep-learning, pytorch, geometric-deep-learning, graph-neural-networks, graph-convolutional-networks",
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    "author_email": "Matthias Fey <matthias@pyg.org>",
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    "platform": null,
    "description": "<p align=\"center\">\n  <img height=\"150\" src=\"https://raw.githubusercontent.com/pyg-team/pyg_sphinx_theme/master/pyg_sphinx_theme/static/img/pyg_logo_text.svg?sanitize=true\" />\n</p>\n\n______________________________________________________________________\n\n[![PyPI Version][pypi-image]][pypi-url]\n[![Testing Status][testing-image]][testing-url]\n[![Linting Status][linting-image]][linting-url]\n[![Docs Status][docs-image]][docs-url]\n[![Contributing][contributing-image]][contributing-url]\n[![Slack][slack-image]][slack-url]\n\n**[Documentation](https://pytorch-geometric.readthedocs.io)** | **[Paper](https://arxiv.org/abs/1903.02428)** | **[Colab Notebooks and Video Tutorials](https://pytorch-geometric.readthedocs.io/en/latest/get_started/colabs.html)** | **[External Resources](https://pytorch-geometric.readthedocs.io/en/latest/external/resources.html)** | **[OGB Examples](https://github.com/snap-stanford/ogb/tree/master/examples)**\n\n**PyG** *(PyTorch Geometric)* is a library built upon [PyTorch](https://pytorch.org/) to easily write and train Graph Neural Networks (GNNs) for a wide range of applications related to structured data.\n\nIt consists of various methods for deep learning on graphs and other irregular structures, also known as *[geometric deep learning](http://geometricdeeplearning.com/)*, from a variety of published papers.\nIn addition, it consists of easy-to-use mini-batch loaders for operating on many small and single giant graphs, [multi GPU-support](https://github.com/pyg-team/pytorch_geometric/tree/master/examples/multi_gpu), [`torch.compile`](https://pytorch-geometric.readthedocs.io/en/latest/advanced/compile.html) support, [`DataPipe`](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/datapipe.py) support, a large number of common benchmark datasets (based on simple interfaces to create your own), the [GraphGym](https://pytorch-geometric.readthedocs.io/en/latest/advanced/graphgym.html) experiment manager, and helpful transforms, both for learning on arbitrary graphs as well as on 3D meshes or point clouds.\n\n**[Click here to join our Slack community!][slack-url]**\n\n<p align=\"center\">\n  <a href=\"https://medium.com/stanford-cs224w\"><img style=\"max-width=: 941px\" src=\"https://data.pyg.org/img/cs224w_tutorials.png\" /></a>\n</p>\n\n______________________________________________________________________\n\n- [Library Highlights](#library-highlights)\n- [Quick Tour for New Users](#quick-tour-for-new-users)\n- [Architecture Overview](#architecture-overview)\n- [Implemented GNN Models](#implemented-gnn-models)\n- [Installation](#installation)\n\n## Library Highlights\n\nWhether you are a machine learning researcher or first-time user of machine learning toolkits, here are some reasons to try out PyG for machine learning on graph-structured data.\n\n- **Easy-to-use and unified API**:\n  All it takes is 10-20 lines of code to get started with training a GNN model (see the next section for a [quick tour](#quick-tour-for-new-users)).\n  PyG is *PyTorch-on-the-rocks*: It utilizes a tensor-centric API and keeps design principles close to vanilla PyTorch.\n  If you are already familiar with PyTorch, utilizing PyG is straightforward.\n- **Comprehensive and well-maintained GNN models**:\n  Most of the state-of-the-art Graph Neural Network architectures have been implemented by library developers or authors of research papers and are ready to be applied.\n- **Great flexibility**:\n  Existing PyG models can easily be extended for conducting your own research with GNNs.\n  Making modifications to existing models or creating new architectures is simple, thanks to its easy-to-use message passing API, and a variety of operators and utility functions.\n- **Large-scale real-world GNN models**:\n  We focus on the need of GNN applications in challenging real-world scenarios, and support learning on diverse types of graphs, including but not limited to: scalable GNNs for graphs with millions of nodes; dynamic GNNs for node predictions over time; heterogeneous GNNs with multiple node types and edge types.\n- **GraphGym integration**: GraphGym lets users easily reproduce GNN experiments, is able to launch and analyze thousands of different GNN configurations, and is customizable by registering new modules to a GNN learning pipeline.\n\n## Quick Tour for New Users\n\nIn this quick tour, we highlight the ease of creating and training a GNN model with only a few lines of code.\n\n### Train your own GNN model\n\nIn the first glimpse of PyG, we implement the training of a GNN for classifying papers in a citation graph.\nFor this, we load the [Cora](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.datasets.Planetoid.html) dataset, and create a simple 2-layer GCN model using the pre-defined [`GCNConv`](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GCNConv.html):\n\n```python\nimport torch\nfrom torch import Tensor\nfrom torch_geometric.nn import GCNConv\nfrom torch_geometric.datasets import Planetoid\n\ndataset = Planetoid(root='.', name='Cora')\n\nclass GCN(torch.nn.Module):\n    def __init__(self, in_channels, hidden_channels, out_channels):\n        super().__init__()\n        self.conv1 = GCNConv(in_channels, hidden_channels)\n        self.conv2 = GCNConv(hidden_channels, out_channels)\n\n    def forward(self, x: Tensor, edge_index: Tensor) -> Tensor:\n        # x: Node feature matrix of shape [num_nodes, in_channels]\n        # edge_index: Graph connectivity matrix of shape [2, num_edges]\n        x = self.conv1(x, edge_index).relu()\n        x = self.conv2(x, edge_index)\n        return x\n\nmodel = GCN(dataset.num_features, 16, dataset.num_classes)\n```\n\n<details>\n<summary>We can now optimize the model in a training loop, similar to the <a href=\"https://pytorch.org/tutorials/beginner/basics/optimization_tutorial.html#full-implementation\">standard PyTorch training procedure</a>.</summary>\n\n```python\nimport torch.nn.functional as F\n\ndata = dataset[0]\noptimizer = torch.optim.Adam(model.parameters(), lr=0.01)\n\nfor epoch in range(200):\n    pred = model(data.x, data.edge_index)\n    loss = F.cross_entropy(pred[data.train_mask], data.y[data.train_mask])\n\n    # Backpropagation\n    optimizer.zero_grad()\n    loss.backward()\n    optimizer.step()\n```\n\n</details>\n\nMore information about evaluating final model performance can be found in the corresponding [example](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py).\n\n### Create your own GNN layer\n\nIn addition to the easy application of existing GNNs, PyG makes it simple to implement custom Graph Neural Networks (see [here](https://pytorch-geometric.readthedocs.io/en/latest/tutorial/create_gnn.html) for the accompanying tutorial).\nFor example, this is all it takes to implement the [edge convolutional layer](https://arxiv.org/abs/1801.07829) from Wang *et al.*:\n\n$$x_i^{\\\\prime} ~ = ~ \\\\max\\_{j \\\\in \\\\mathcal{N}(i)} ~ \\\\textrm{MLP}\\_{\\\\theta} \\\\left( \\[ ~ x_i, ~ x_j - x_i ~ \\] \\\\right)$$\n\n```python\nimport torch\nfrom torch import Tensor\nfrom torch.nn import Sequential, Linear, ReLU\nfrom torch_geometric.nn import MessagePassing\n\nclass EdgeConv(MessagePassing):\n    def __init__(self, in_channels, out_channels):\n        super().__init__(aggr=\"max\")  # \"Max\" aggregation.\n        self.mlp = Sequential(\n            Linear(2 * in_channels, out_channels),\n            ReLU(),\n            Linear(out_channels, out_channels),\n        )\n\n    def forward(self, x: Tensor, edge_index: Tensor) -> Tensor:\n        # x: Node feature matrix of shape [num_nodes, in_channels]\n        # edge_index: Graph connectivity matrix of shape [2, num_edges]\n        return self.propagate(edge_index, x=x)  # shape [num_nodes, out_channels]\n\n    def message(self, x_j: Tensor, x_i: Tensor) -> Tensor:\n        # x_j: Source node features of shape [num_edges, in_channels]\n        # x_i: Target node features of shape [num_edges, in_channels]\n        edge_features = torch.cat([x_i, x_j - x_i], dim=-1)\n        return self.mlp(edge_features)  # shape [num_edges, out_channels]\n```\n\n### Manage experiments with GraphGym\n\nGraphGym allows you to manage and launch GNN experiments, using a highly modularized pipeline (see [here](https://pytorch-geometric.readthedocs.io/en/latest/advanced/graphgym.html) for the accompanying tutorial).\n\n```\ngit clone https://github.com/pyg-team/pytorch_geometric.git\ncd pytorch_geometric/graphgym\nbash run_single.sh  # run a single GNN experiment (node/edge/graph-level)\nbash run_batch.sh   # run a batch of GNN experiments, using differnt GNN designs/datasets/tasks\n```\n\nUsers are highly encouraged to check out the [documentation](https://pytorch-geometric.readthedocs.io/en/latest), which contains additional tutorials on the essential functionalities of PyG, including data handling, creation of datasets and a full list of implemented methods, transforms, and datasets.\nFor a quick start, check out our [examples](https://github.com/pyg-team/pytorch_geometric/tree/master/examples) in `examples/`.\n\n## Architecture Overview\n\nPyG provides a multi-layer framework that enables users to build Graph Neural Network solutions on both low and high levels.\nIt comprises of the following components:\n\n- The PyG **engine** utilizes the powerful PyTorch deep learning framework with full [`torch.compile`](https://pytorch-geometric.readthedocs.io/en/latest/advanced/compile.html) and [TorchScript](https://pytorch-geometric.readthedocs.io/en/latest/advanced/jit.html) support, as well as additions of efficient CPU/CUDA libraries for operating on sparse data, *e.g.*, [`pyg-lib`](https://github.com/pyg-team/pyg-lib).\n- The PyG **storage** handles data processing, transformation and loading pipelines. It is capable of handling and processing large-scale graph datasets, and provides effective solutions for heterogeneous graphs. It further provides a variety of sampling solutions, which enable training of GNNs on large-scale graphs.\n- The PyG **operators** bundle essential functionalities for implementing Graph Neural Networks. PyG supports important GNN building blocks that can be combined and applied to various parts of a GNN model, ensuring rich flexibility of GNN design.\n- Finally, PyG provides an abundant set of GNN **models**, and examples that showcase GNN models on standard graph benchmarks. Thanks to its flexibility, users can easily build and modify custom GNN models to fit their specific needs.\n\n<p align=\"center\">\n  <img width=\"100%\" src=\"https://raw.githubusercontent.com/pyg-team/pytorch_geometric/master/docs/source/_figures/architecture.svg?sanitize=true\" />\n</p>\n\n## Implemented GNN Models\n\nWe list currently supported PyG models, layers and operators according to category:\n\n**GNN layers:**\nAll Graph Neural Network layers are implemented via the **[`nn.MessagePassing`](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.MessagePassing.html)** interface.\nA GNN layer specifies how to perform message passing, *i.e.* by designing different message, aggregation and update functions as defined [here](https://pytorch-geometric.readthedocs.io/en/latest/tutorial/create_gnn.html).\nThese GNN layers can be stacked together to create Graph Neural Network models.\n\n- **[GCNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GCNConv.html)** from Kipf and Welling: [Semi-Supervised Classification with Graph Convolutional Networks](https://arxiv.org/abs/1609.02907) (ICLR 2017) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py)\\]\n- **[ChebConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ChebConv.html)** from Defferrard *et al.*: [Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering](https://arxiv.org/abs/1606.09375) (NIPS 2016) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py#L36-L37)\\]\n- **[GATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GATConv.html)** from Veli\u010dkovi\u0107 *et al.*: [Graph Attention Networks](https://arxiv.org/abs/1710.10903) (ICLR 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gat.py)\\]\n\n<details>\n<summary><b>Expand to see all implemented GNN layers...</b></summary>\n\n- **[GCN2Conv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GCN2Conv.html)** from Chen *et al.*: [Simple and Deep Graph Convolutional Networks](https://arxiv.org/abs/2007.02133) (ICML 2020) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn2_cora.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn2_ppi.py)\\]\n- **[SplineConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SplineConv.html)** from Fey *et al.*: [SplineCNN: Fast Geometric Deep Learning with Continuous B-Spline Kernels](https://arxiv.org/abs/1711.08920) (CVPR 2018) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/cora.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/faust.py)\\]\n- **[NNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.NNConv.html)** from Gilmer *et al.*: [Neural Message Passing for Quantum Chemistry](https://arxiv.org/abs/1704.01212) (ICML 2017) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/qm9_nn_conv.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mnist_nn_conv.py)\\]\n- **[CGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.CGConv.html)** from Xie and Grossman: [Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.145301) (Physical Review Letters 120, 2018)\n- **[ECConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ECConv.html)** from Simonovsky and Komodakis: [Edge-Conditioned Convolution on Graphs](https://arxiv.org/abs/1704.02901) (CVPR 2017)\n- **[EGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.EGConv.html)** from Tailor *et al.*: [Adaptive Filters and Aggregator Fusion for Efficient Graph Convolutions](https://arxiv.org/abs/2104.01481) (GNNSys 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/egc.py)\\]\n- **[GATv2Conv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GATv2Conv.html)** from Brody *et al.*: [How Attentive are Graph Attention Networks?](https://arxiv.org/abs/2105.14491) (ICLR 2022)\n- **[TransformerConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.TransformerConv.html)** from Shi *et al.*: [Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification](https://arxiv.org/abs/2009.03509) (CoRR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/unimp_arxiv.py)\\]\n- **[SAGEConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SAGEConv.html)** from Hamilton *et al.*: [Inductive Representation Learning on Large Graphs](https://arxiv.org/abs/1706.02216) (NIPS 2017) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/reddit.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_products_sage.py), [**Example3**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_sage_unsup.py), [**Example4**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_sage_unsup_ppi.py)\\]\n- **[GraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GraphConv.html)** from, *e.g.*, Morris *et al.*: [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://arxiv.org/abs/1810.02244) (AAAI 2019)\n- **[GatedGraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GatedGraphConv.html)** from Li *et al.*: [Gated Graph Sequence Neural Networks](https://arxiv.org/abs/1511.05493) (ICLR 2016)\n- **[ResGatedGraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ResGatedGraphConv.html)** from Bresson and Laurent: [Residual Gated Graph ConvNets](https://arxiv.org/abs/1711.07553) (CoRR 2017)\n- **[GINConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GINConv.html)** from Xu *et al.*: [How Powerful are Graph Neural Networks?](https://arxiv.org/abs/1810.00826) (ICLR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mutag_gin.py)\\]\n- **[GINEConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GINEConv.html)** from Hu *et al.*: [Strategies for Pre-training Graph Neural Networks](https://arxiv.org/abs/1905.12265) (ICLR 2020)\n- **[ARMAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.ARMAConv.html)** from Bianchi *et al.*: [Graph Neural Networks with Convolutional ARMA Filters](https://arxiv.org/abs/1901.01343) (CoRR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/arma.py)\\]\n- **[SGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SGConv.html)** from Wu *et al.*: [Simplifying Graph Convolutional Networks](https://arxiv.org/abs/1902.07153) (CoRR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/sgc.py)\\]\n- **[APPNP](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.APPNP.html)** from Klicpera *et al.*: [Predict then Propagate: Graph Neural Networks meet Personalized PageRank](https://arxiv.org/abs/1810.05997) (ICLR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/citation/appnp.py)\\]\n- **[MFConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.MFConv.html)** from Duvenaud *et al.*: [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://arxiv.org/abs/1509.09292) (NIPS 2015)\n- **[AGNNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.AGNNConv.html)** from Thekumparampil *et al.*: [Attention-based Graph Neural Network for Semi-Supervised Learning](https://arxiv.org/abs/1803.03735) (CoRR 2017) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/agnn.py)\\]\n- **[TAGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.TAGConv.html)** from Du *et al.*: [Topology Adaptive Graph Convolutional Networks](https://arxiv.org/abs/1710.10370) (CoRR 2017) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/tagcn.py)\\]\n- **[PNAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PNAConv.html)** from Corso *et al.*: [Principal Neighbourhood Aggregation for Graph Nets](https://arxiv.org/abs/2004.05718) (CoRR 2020) \\[**[Example](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/pna.py)**\\]\n- **[FAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FAConv.html)** from Bo *et al.*: [Beyond Low-Frequency Information in Graph Convolutional Networks](https://arxiv.org/abs/2101.00797) (AAAI 2021)\n- **[PDNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.nn.conv.PDNConv.html)** from Rozemberczki *et al.*: [Pathfinder Discovery Networks for Neural Message Passing](https://arxiv.org/abs/2010.12878) (WWW 2021)\n- **[RGCNConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.RGCNConv.html)** from Schlichtkrull *et al.*: [Modeling Relational Data with Graph Convolutional Networks](https://arxiv.org/abs/1703.06103) (ESWC 2018) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rgcn.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rgcn_link_pred.py)\\]\n- **[RGATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.RGATConv.html)** from Busbridge *et al.*: [Relational Graph Attention Networks](https://arxiv.org/abs/1904.05811) (CoRR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rgat.py)\\]\n- **[FiLMConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FiLMConv.html)** from Brockschmidt: [GNN-FiLM: Graph Neural Networks with Feature-wise Linear Modulation](https://arxiv.org/abs/1906.12192) (ICML 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/film.py)\\]\n- **[SignedConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SignedConv.html)** from Derr *et al.*: [Signed Graph Convolutional Network](https://arxiv.org/abs/1808.06354) (ICDM 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/signed_gcn.py)\\]\n- **[DNAConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.DNAConv.html)** from Fey: [Just Jump: Dynamic Neighborhood Aggregation in Graph Neural Networks](https://arxiv.org/abs/1904.04849) (ICLR-W 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/dna.py)\\]\n- **[PANConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PANConv.html)** from Ma *et al.*: [Path Integral Based Convolution and Pooling for Graph Neural Networks](https://arxiv.org/abs/2006.16811) (NeurIPS 2020)\n- **[PointNetConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PointNetConv.html)** (including **[Iterative Farthest Point Sampling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.fps.html)**, dynamic graph generation based on **[nearest neighbor](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.knn_graph.html)** or **[maximum distance](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.radius_graph.html)**, and **[k-NN interpolation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.unpool.knn_interpolate.html)** for upsampling) from Qi *et al.*: [PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation](https://arxiv.org/abs/1612.00593) (CVPR 2017) and [PointNet++: Deep Hierarchical Feature Learning on Point Sets in a Metric Space](https://arxiv.org/abs/1706.02413) (NIPS 2017) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/pointnet2_classification.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/pointnet2_segmentation.py)\\]\n- **[EdgeConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.EdgeConv.html)** from Wang *et al.*: [Dynamic Graph CNN for Learning on Point Clouds](https://arxiv.org/abs/1801.07829) (CoRR, 2018) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/dgcnn_classification.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/dgcnn_segmentation.py)\\]\n- **[XConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.XConv.html)** from Li *et al.*: [PointCNN: Convolution On X-Transformed Points](https://arxiv.org/abs/1801.07791) (NeurIPS 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/points/point_cnn.py)\\]\n- **[PPFConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PPFConv.html)** from Deng *et al.*: [PPFNet: Global Context Aware Local Features for Robust 3D Point Matching](https://arxiv.org/abs/1802.02669) (CVPR 2018)\n- **[GMMConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GMMConv.html)** from Monti *et al.*: [Geometric Deep Learning on Graphs and Manifolds using Mixture Model CNNs](https://arxiv.org/abs/1611.08402) (CVPR 2017)\n- **[FeaStConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FeaStConv.html)** from Verma *et al.*: [FeaStNet: Feature-Steered Graph Convolutions for 3D Shape Analysis](https://arxiv.org/abs/1706.05206) (CVPR 2018)\n- **[PointTransformerConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.PointTransformerConv.html)** from Zhao *et al.*: [Point Transformer](https://arxiv.org/abs/2012.09164) (2020)\n- **[HypergraphConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.HypergraphConv.html)** from Bai *et al.*: [Hypergraph Convolution and Hypergraph Attention](https://arxiv.org/abs/1901.08150) (CoRR 2019)\n- **[GravNetConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GravNetConv.html)** from Qasim *et al.*: [Learning Representations of Irregular Particle-detector Geometry with Distance-weighted Graph Networks](https://arxiv.org/abs/1902.07987) (European Physics Journal C, 2019)\n- **[SuperGAT](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SuperGATConv.html)** from Kim and Oh: [How To Find Your Friendly Neighborhood: Graph Attention Design With Self-Supervision](https://openreview.net/forum?id=Wi5KUNlqWty) (ICLR 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/super_gat.py)\\]\n- **[HGTConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.HGTConv.html)** from Hu *et al.*: [Heterogeneous Graph Transformer](https://arxiv.org/abs/2003.01332) (WWW 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/hgt_dblp.py)\\]\n- **[HEATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.HEATonv.html)** from Mo *et al.*: [Heterogeneous Edge-Enhanced Graph Attention Network For Multi-Agent Trajectory Prediction](https://arxiv.org/abs/2106.07161) (CoRR 2021)\n- **[SSGConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SSGConv.html)** from Zhu *et al.*: [Simple Spectral Graph Convolution](https://openreview.net/forum?id=CYO5T-YjWZV) (ICLR 2021)\n- **[FusedGATConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.FusedGATConv.html)** from Zhang *et al.*: [Understanding GNN Computational Graph: A Coordinated Computation, IO, and Memory Perspective](https://proceedings.mlsys.org/paper/2022/file/9a1158154dfa42caddbd0694a4e9bdc8-Paper.pdf) (MLSys 2022)\n- **[GPSConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GPSConv.html)** from Ramp\u00e1\u0161ek *et al.*: [Recipe for a General, Powerful, Scalable Graph Transformer](https://arxiv.org/abs/2205.12454) (NeurIPS 2022) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_gps.py)\\]\n\n</details>\n\n**Pooling layers:**\nGraph pooling layers combine the vectorial representations of a set of nodes in a graph (or a subgraph) into a single vector representation that summarizes its properties of nodes.\nIt is commonly applied to graph-level tasks, which require combining node features into a single graph representation.\n\n- **[Top-K Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.TopKPooling.html)** from Gao and Ji: [Graph U-Nets](https://arxiv.org/abs/1905.05178) (ICML 2019), Cangea *et al.*: [Towards Sparse Hierarchical Graph Classifiers](https://arxiv.org/abs/1811.01287) (NeurIPS-W 2018) and Knyazev *et al.*: [Understanding Attention and Generalization in Graph Neural Networks](https://arxiv.org/abs/1905.02850) (ICLR-W 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_topk_pool.py)\\]\n- **[DiffPool](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.dense.dense_diff_pool.html)** from Ying *et al.*: [Hierarchical Graph Representation Learning with Differentiable Pooling](https://arxiv.org/abs/1806.08804) (NeurIPS 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_diff_pool.py)\\]\n\n<details>\n<summary><b>Expand to see all implemented pooling layers...</b></summary>\n\n- **[Attentional Aggregation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.AttentionalAggregation.html)** from Li *et al.*: [Graph Matching Networks for Learning the Similarity of Graph Structured Objects](https://arxiv.org/abs/1904.12787) (ICML 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/global_attention.py)\\]\n- **[Set2Set](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.Set2Set.html)** from Vinyals *et al.*: [Order Matters: Sequence to Sequence for Sets](https://arxiv.org/abs/1511.06391) (ICLR 2016) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/set2set.py)\\]\n- **[Sort Aggregation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.SortAggregation.html)** from Zhang *et al.*: [An End-to-End Deep Learning Architecture for Graph Classification](https://www.cse.wustl.edu/~muhan/papers/AAAI_2018_DGCNN.pdf) (AAAI 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/sort_pool.py)\\]\n- **[MinCut Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.dense.dense_mincut_pool.html)** from Bianchi *et al.*: [Spectral Clustering with Graph Neural Networks for Graph Pooling](https://arxiv.org/abs/1907.00481) (ICML 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_mincut_pool.py)\\]\n- **[DMoN Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.dense.DMoNPooling.html)** from Tsitsulin *et al.*: [Graph Clustering with Graph Neural Networks](https://arxiv.org/abs/2006.16904) (CoRR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_dmon_pool.py)\\]\n- **[Graclus Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.graclus.html)** from Dhillon *et al.*: [Weighted Graph Cuts without Eigenvectors: A Multilevel Approach](http://www.cs.utexas.edu/users/inderjit/public_papers/multilevel_pami.pdf) (PAMI 2007) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mnist_graclus.py)\\]\n- **[Voxel Grid Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.voxel_grid.html)** from, *e.g.*, Simonovsky and Komodakis: [Dynamic Edge-Conditioned Filters in Convolutional Neural Networks on Graphs](https://arxiv.org/abs/1704.02901) (CVPR 2017) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mnist_voxel_grid.py)\\]\n- **[SAG Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.SAGPooling.html)** from Lee *et al.*: [Self-Attention Graph Pooling](https://arxiv.org/abs/1904.08082) (ICML 2019) and Knyazev *et al.*: [Understanding Attention and Generalization in Graph Neural Networks](https://arxiv.org/abs/1905.02850) (ICLR-W 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/sag_pool.py)\\]\n- **[Edge Pooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.EdgePooling.html)** from Diehl *et al.*: [Towards Graph Pooling by Edge Contraction](https://graphreason.github.io/papers/17.pdf) (ICML-W 2019) and Diehl: [Edge Contraction Pooling for Graph Neural Networks](https://arxiv.org/abs/1905.10990) (CoRR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/edge_pool.py)\\]\n- **[ASAPooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.ASAPooling.html)** from Ranjan *et al.*: [ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations](https://arxiv.org/abs/1911.07979) (AAAI 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/asap.py)\\]\n- **[PANPooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.PANPooling.html)** from Ma *et al.*: [Path Integral Based Convolution and Pooling for Graph Neural Networks](https://arxiv.org/abs/2006.16811) (NeurIPS 2020)\n- **[MemPooling](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.pool.MemPooling.html)** from Khasahmadi *et al.*: [Memory-Based Graph Networks](https://arxiv.org/abs/2002.09518) (ICLR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/mem_pool.py)\\]\n- **[Graph Multiset Transformer](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.GraphMultisetTransformer.html)** from Baek *et al.*: [Accurate Learning of Graph Representations with Graph Multiset Pooling](https://arxiv.org/abs/2102.11533) (ICLR 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/proteins_gmt.py)\\]\n- **[Equilibrium Aggregation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.aggr.EquilibriumAggregation.html)** from Bartunov *et al.*: [](https://arxiv.org/abs/2202.12795) (UAI 2022) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/equilibrium_median.py)\\]\n\n</details>\n\n**GNN models:**\nOur supported GNN models incorporate multiple message passing layers, and users can directly use these pre-defined models to make predictions on graphs.\nUnlike simple stacking of GNN layers, these models could involve pre-processing, additional learnable parameters, skip connections, graph coarsening, etc.\n\n- **[SchNet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.SchNet.html)** from Sch\u00fctt *et al.*: [SchNet: A Continuous-filter Convolutional Neural Network for Modeling Quantum Interactions](https://arxiv.org/abs/1706.08566) (NIPS 2017) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/qm9_pretrained_schnet.py)\\]\n- **[DimeNet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DimeNet.html)** and **[DimeNetPlusPlus](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DimeNetPlusPlus.html)** from Klicpera *et al.*: [Directional Message Passing for Molecular Graphs](https://arxiv.org/abs/2003.03123) (ICLR 2020) and [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://arxiv.org/abs/2011.14115) (NeurIPS-W 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/qm9_pretrained_dimenet.py)\\]\n- **[Node2Vec](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.Node2Vec.html)** from Grover and Leskovec: [node2vec: Scalable Feature Learning for Networks](https://arxiv.org/abs/1607.00653) (KDD 2016) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/node2vec.py)\\]\n- **[Deep Graph Infomax](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DeepGraphInfomax.html)** from Veli\u010dkovi\u0107 *et al.*: [Deep Graph Infomax](https://arxiv.org/abs/1809.10341) (ICLR 2019) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/infomax_transductive.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/infomax_inductive.py)\\]\n- **Deep Multiplex Graph Infomax** from Park *et al.*: [Unsupervised Attributed Multiplex Network Embedding](https://arxiv.org/abs/1911.06750) (AAAI 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/dmgi_unsup.py)\\]\n- **[Masked Label Prediction](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.MaskLabel.html)** from Shi *et al.*: [Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification](https://arxiv.org/abs/2009.03509) (CoRR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/unimp_arxiv.py)\\]\n- **[PMLP](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.PMLP.html)** from Yang *et al.*: [Graph Neural Networks are Inherently Good Generalizers: Insights by Bridging GNNs and MLPs](https://arxiv.org/abs/2212.09034) (ICLR 2023)\n\n<details>\n<summary><b>Expand to see all implemented GNN models...</b></summary>\n\n- **[Jumping Knowledge](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.JumpingKnowledge.html)** from Xu *et al.*: [Representation Learning on Graphs with Jumping Knowledge Networks](https://arxiv.org/abs/1806.03536) (ICML 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/benchmark/kernel/gin.py#L54-L106)\\]\n- A **[MetaLayer](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.MetaLayer.html)** for building any kind of graph network similar to the [TensorFlow Graph Nets library](https://github.com/deepmind/graph_nets) from Battaglia *et al.*: [Relational Inductive Biases, Deep Learning, and Graph Networks](https://arxiv.org/abs/1806.01261) (CoRR 2018)\n- **[MetaPath2Vec](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.MetaPath2Vec.html)** from Dong *et al.*: [metapath2vec: Scalable Representation Learning for Heterogeneous Networks](https://ericdongyx.github.io/papers/KDD17-dong-chawla-swami-metapath2vec.pdf) (KDD 2017) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/metapath2vec.py)\\]\n- All variants of **[Graph Autoencoders](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.GAE.html)** and **[Variational Autoencoders](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.VGAE.html)** from:\n  - [Variational Graph Auto-Encoders](https://arxiv.org/abs/1611.07308) from Kipf and Welling (NIPS-W 2016) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/autoencoder.py)\\]\n  - [Adversarially Regularized Graph Autoencoder for Graph Embedding](https://arxiv.org/abs/1802.04407) from Pan *et al.* (IJCAI 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/argva_node_clustering.py)\\]\n  - [Simple and Effective Graph Autoencoders with One-Hop Linear Models](https://arxiv.org/abs/2001.07614) from Salha *et al.* (ECML 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/autoencoder.py)\\]\n- **[SEAL](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/seal_link_pred.py)** from Zhang and Chen: [Link Prediction Based on Graph Neural Networks](https://arxiv.org/pdf/1802.09691.pdf) (NeurIPS 2018) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/seal_link_pred.py)\\]\n- **[RENet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.RENet.html)** from Jin *et al.*: [Recurrent Event Network for Reasoning over Temporal Knowledge Graphs](https://arxiv.org/abs/1904.05530) (ICLR-W 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/renet.py)\\]\n- **[GraphUNet](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.GraphUNet.html)** from Gao and Ji: [Graph U-Nets](https://arxiv.org/abs/1905.05178) (ICML 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_unet.py)\\]\n- **[AttentiveFP](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.AttentiveFP.html)** from Xiong *et al.*: [Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism](https://pubs.acs.org/doi/10.1021/acs.jmedchem.9b00959) (J. Med. Chem. 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/attentive_fp.py)\\]\n- **[DeepGCN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.DeepGCNLayer.html)** and the **[GENConv](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.GENConv.html)** from Li *et al.*: [DeepGCNs: Can GCNs Go as Deep as CNNs?](https://arxiv.org/abs/1904.03751) (ICCV 2019) and [DeeperGCN: All You Need to Train Deeper GCNs](https://arxiv.org/abs/2006.07739) (CoRR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_proteins_deepgcn.py)\\]\n- **[RECT](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.RECT_L.html)** from Wang *et al.*: [Network Embedding with Completely-imbalanced Labels](https://ieeexplore.ieee.org/document/8979355) (TKDE 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rect.py)\\]\n- **[GNNExplainer](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.explain.algorithm.GNNExplainer.html)** from Ying *et al.*: [GNNExplainer: Generating Explanations for Graph Neural Networks](https://arxiv.org/abs/1903.03894) (NeurIPS 2019) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/explain/gnn_explainer.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/explain/gnn_explainer_ba_shapes.py), [**Example3**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/explain/gnn_explainer_link_pred.py)\\]\n- **Graph-less Neural Networks** from Zhang *et al.*: [Graph-less Neural Networks: Teaching Old MLPs New Tricks via Distillation](https://arxiv.org/abs/2110.08727) (CoRR 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/glnn.py)\\]\n- **[LINKX](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.LINKX.html)** from Lim *et al.*: [Large Scale Learning on Non-Homophilous Graphs:\n  New Benchmarks and Strong Simple Methods](https://arxiv.org/abs/2110.14446) (NeurIPS 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/linkx.py)\\]\n- **[RevGNN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.GroupAddRev.html)** from Li *et al.*: [Training Graph Neural with 1000 Layers](https://arxiv.org/abs/2106.07476) (ICML 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/rev_gnn.py)\\]\n- **[TransE](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.TransE.html)** from Bordes *et al.*: [Translating Embeddings for Modeling Multi-Relational Data](https://proceedings.neurips.cc/paper/2013/file/1cecc7a77928ca8133fa24680a88d2f9-Paper.pdf) (NIPS 2013) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\\]\n- **[ComplEx](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.ComplEx.html)** from Trouillon *et al.*: [Complex Embeddings for Simple Link Prediction](https://arxiv.org/abs/1606.06357) (ICML 2016) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\\]\n- **[DistMult](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.DistMult.html)** from Yang *et al.*: [Embedding Entities and Relations for Learning and Inference in Knowledge Bases](https://arxiv.org/abs/1412.6575) (ICLR 2015) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\\]\n- **[RotatE](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.kge.RotatE.html)** from Sun *et al.*: [RotatE: Knowledge Graph Embedding by Relational Rotation in Complex Space](https://arxiv.org/abs/1902.10197) (ICLR 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/kge_fb15k_237.py)\\]\n\n</details>\n\n**GNN operators and utilities:**\nPyG comes with a rich set of neural network operators that are commonly used in many GNN models.\nThey follow an extensible design: It is easy to apply these operators and graph utilities to existing GNN layers and models to further enhance model performance.\n\n- **[DropEdge](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.dropout_edge)** from Rong *et al.*: [DropEdge: Towards Deep Graph Convolutional Networks on Node Classification](https://openreview.net/forum?id=Hkx1qkrKPr) (ICLR 2020)\n- **[DropNode](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.dropout_node)**, **[MaskFeature](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.mask_feature)** and **[AddRandomEdge](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.add_random_edge)** from You *et al.*: [Graph Contrastive Learning with Augmentations](https://arxiv.org/abs/2010.13902) (NeurIPS 2020)\n- **[DropPath](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.dropout_path)** from Li *et al.*: [MaskGAE: Masked Graph Modeling Meets Graph Autoencoders](https://arxiv.org/abs/2205.10053) (arXiv 2022)\n- **[ShuffleNode](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.shuffle_node)** from Veli\u010dkovi\u0107 *et al.*: [Deep Graph Infomax](https://arxiv.org/abs/1809.10341) (ICLR 2019)\n- **[GraphNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.GraphNorm.html)** from Cai *et al.*: [GraphNorm: A Principled Approach to Accelerating Graph Neural Network Training](https://proceedings.mlr.press/v139/cai21e.html) (ICML 2021)\n- **[GDC](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.transforms.GDC.html)** from Klicpera *et al.*: [Diffusion Improves Graph Learning](https://arxiv.org/abs/1911.05485) (NeurIPS 2019) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/gcn.py)\\]\n\n<details>\n<summary><b>Expand to see all implemented GNN operators and utilities...</b></summary>\n\n- **[GraphSizeNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.GraphSizeNorm.html)** from Dwivedi *et al.*: [Benchmarking Graph Neural Networks](https://arxiv.org/abs/2003.00982) (CoRR 2020)\n- **[PairNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.PairNorm.html)** from Zhao and Akoglu: [PairNorm: Tackling Oversmoothing in GNNs](https://arxiv.org/abs/1909.12223) (ICLR 2020)\n- **[MeanSubtractionNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.MeanSubtractionNorm.html)** from Yang *et al.*: [Revisiting \"Over-smoothing\" in Deep GCNs](https://arxiv.org/abs/2003.13663) (CoRR 2020)\n- **[DiffGroupNorm](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.norm.DiffGroupNorm.html)** from Zhou *et al.*: [Towards Deeper Graph Neural Networks with Differentiable Group Normalization](https://arxiv.org/abs/2006.06972) (NeurIPS 2020)\n- **[Tree Decomposition](https://pytorch-geometric.readthedocs.io/en/latest/modules/utils.html#torch_geometric.utils.tree_decomposition)** from Jin *et al.*: [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://arxiv.org/abs/1802.04364) (ICML 2018)\n- **[TGN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.TGNMemory.html)** from Rossi *et al.*: [Temporal Graph Networks for Deep Learning on Dynamic Graphs](https://arxiv.org/abs/2006.10637) (GRL+ 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/tgn.py)\\]\n- **[Weisfeiler Lehman Operator](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.WLConv.html)** from Weisfeiler and Lehman: [A Reduction of a Graph to a Canonical Form and an Algebra Arising During this Reduction](https://www.iti.zcu.cz/wl2018/pdf/wl_paper_translation.pdf) (Nauchno-Technicheskaya Informatsia 1968) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/wl_kernel.py)\\]\n- **[Continuous Weisfeiler Lehman Operator](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.WLConvContinuous.html)** from Togninalli *et al.*: [Wasserstein Weisfeiler-Lehman Graph Kernels](https://arxiv.org/abs/1906.01277) (NeurIPS 2019)\n- **[Label Propagation](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.LabelPropagation.html)** from Zhu and Ghahramani: [Learning from Labeled and Unlabeled Data with Label Propagation](http://mlg.eng.cam.ac.uk/zoubin/papers/CMU-CALD-02-107.pdf) (CMU-CALD 2002) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/label_prop.py)\\]\n- **[Local Degree Profile](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.LocalDegreeProfile)** from Cai and Wang: [A Simple yet Effective Baseline for Non-attribute Graph Classification](https://arxiv.org/abs/1811.03508) (CoRR 2018)\n- **[CorrectAndSmooth](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.models.CorrectAndSmooth.html)** from Huang *et al.*: [Combining Label Propagation And Simple Models Out-performs Graph Neural Networks](https://arxiv.org/abs/2010.13993) (CoRR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/correct_and_smooth.py)\\]\n- **[Gini](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.functional.gini.html)** and **[BRO](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.functional.bro.html)** regularization from Henderson *et al.*: [Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity](https://arxiv.org/abs/2105.04854) (ICML 2021)\n- **[RootedEgoNets](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.RootedEgoNets)** and **[RootedRWSubgraph](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.RootedRWSubgraph)** from Zhao *et al.*: [From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness](https://arxiv.org/abs/2110.03753) (ICLR 2022)\n- **[FeaturePropagation](https://pytorch-geometric.readthedocs.io/en/latest/modules/nn.html#torch_geometric.transforms.FeaturePropagation)** from Rossi *et al.*: [On the Unreasonable Effectiveness of Feature Propagation in Learning on Graphs with Missing Node Features](https://arxiv.org/abs/2111.12128) (CoRR 2021)\n\n</details>\n\n**Scalable GNNs:**\nPyG supports the implementation of Graph Neural Networks that can scale to large-scale graphs.\nSuch application is challenging since the entire graph, its associated features and the GNN parameters cannot fit into GPU memory.\nMany state-of-the-art scalability approaches tackle this challenge by sampling neighborhoods for mini-batch training, graph clustering and partitioning, or by using simplified GNN models.\nThese approaches have been implemented in PyG, and can benefit from the above GNN layers, operators and models.\n\n- **[NeighborLoader](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.NeighborLoader)** from Hamilton *et al.*: [Inductive Representation Learning on Large Graphs](https://arxiv.org/abs/1706.02216) (NIPS 2017) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/reddit.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_products_sage.py), [**Example3**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/ogbn_products_gat.py), [**Example4**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/to_hetero_mag.py)\\]\n- **[ClusterGCN](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.ClusterLoader)** from Chiang *et al.*: [Cluster-GCN: An Efficient Algorithm for Training Deep and Large Graph Convolutional Networks](https://arxiv.org/abs/1905.07953) (KDD 2019) \\[[**Example1**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/cluster_gcn_reddit.py), [**Example2**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/cluster_gcn_ppi.py)\\]\n- **[GraphSAINT](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.GraphSAINTSampler)** from Zeng *et al.*: [GraphSAINT: Graph Sampling Based Inductive Learning Method](https://arxiv.org/abs/1907.04931) (ICLR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_saint.py)\\]\n\n<details>\n<summary><b>Expand to see all implemented scalable GNNs...</b></summary>\n\n- **[ShaDow](https://pytorch-geometric.readthedocs.io/en/latest/modules/loader.html#torch_geometric.loader.ShaDowKHopSampler)** from Zeng *et al.*: [Decoupling the Depth and Scope of Graph Neural Networks](https://arxiv.org/abs/2201.07858) (NeurIPS 2021) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/shadow.py)\\]\n- **[SIGN](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.transforms.SIGN.html)** from Rossi *et al.*: [SIGN: Scalable Inception Graph Neural Networks](https://arxiv.org/abs/2004.11198) (CoRR 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/sign.py)\\]\n- **[HGTLoader](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.loader.HGTLoader.html)** from Hu *et al.*: [Heterogeneous Graph Transformer](https://arxiv.org/abs/2003.01332) (WWW 2020) \\[[**Example**](https://github.com/pyg-team/pytorch_geometric/blob/master/examples/hetero/to_hetero_mag.py)\\]\n\n</details>\n\n## Installation\n\nPyG is available for Python 3.8 to Python 3.12.\n\n### Anaconda\n\nYou can now install PyG via [Anaconda](https://anaconda.org/pyg/pyg) for all major OS/PyTorch/CUDA combinations \ud83e\udd17\nIf you have not yet installed PyTorch, install it via `conda` as described in the [official PyTorch documentation](https://pytorch.org/get-started/locally/).\nGiven that you have PyTorch installed (`>=1.8.0`), simply run\n\n```\nconda install pyg -c pyg\n```\n\n### PyPi\n\nFrom **PyG 2.3** onwards, you can install and use PyG **without any external library** required except for PyTorch.\nFor this, simply run\n\n```\npip install torch_geometric\n```\n\n### Additional Libraries\n\nIf you want to utilize the full set of features from PyG, there exists several additional libraries you may want to install:\n\n- **[`pyg-lib`](https://github.com/pyg-team/pyg-lib)**: Heterogeneous GNN operators and graph sampling routines\n- **[`torch-scatter`](https://github.com/rusty1s/pytorch_scatter)**: Accelerated and efficient sparse reductions\n- **[`torch-sparse`](https://github.com/rusty1s/pytorch_sparse)**: [`SparseTensor`](https://pytorch-geometric.readthedocs.io/en/latest/advanced/sparse_tensor.html) support\n- **[`torch-cluster`](https://github.com/rusty1s/pytorch_cluster)**: Graph clustering routines\n- **[`torch-spline-conv`](https://github.com/rusty1s/pytorch_spline_conv)**: [`SplineConv`](https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.nn.conv.SplineConv.html) support\n\nThese packages come with their own CPU and GPU kernel implementations based on the [PyTorch C++/CUDA/hip(ROCm) extension interface](https://github.com/pytorch/extension-cpp).\nFor a basic usage of PyG, these dependencies are **fully optional**.\nWe recommend to start with a minimal installation, and install additional dependencies once you start to actually need them.\n\nFor ease of installation of these extensions, we provide `pip` wheels for all major OS/PyTorch/CUDA combinations, see [here](https://data.pyg.org/whl).\n\n#### PyTorch 2.2\n\nTo install the binaries for PyTorch 2.2.0, simply run\n\n```\npip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.2.0+${CUDA}.html\n```\n\nwhere `${CUDA}` should be replaced by either `cpu`, `cu118`, or `cu121` depending on your PyTorch installation.\n\n|             | `cpu` | `cu118` | `cu121` |\n| ----------- | ----- | ------- | ------- |\n| **Linux**   | \u2705     | \u2705       | \u2705       |\n| **Windows** | \u2705     | \u2705       | \u2705       |\n| **macOS**   | \u2705     |         |         |\n\n#### PyTorch 2.1\n\nTo install the binaries for PyTorch 2.1.0, simply run\n\n```\npip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.1.0+${CUDA}.html\n```\n\nwhere `${CUDA}` should be replaced by either `cpu`, `cu118`, or `cu121` depending on your PyTorch installation.\n\n|             | `cpu` | `cu118` | `cu121` |\n| ----------- | ----- | ------- | ------- |\n| **Linux**   | \u2705     | \u2705       | \u2705       |\n| **Windows** | \u2705     | \u2705       | \u2705       |\n| **macOS**   | \u2705     |         |         |\n\n**Note:** Binaries of older versions are also provided for PyTorch 1.4.0, PyTorch 1.5.0, PyTorch 1.6.0, PyTorch 1.7.0/1.7.1, PyTorch 1.8.0/1.8.1, PyTorch 1.9.0, PyTorch 1.10.0/1.10.1/1.10.2, PyTorch 1.11.0, PyTorch 1.12.0/1.12.1, PyTorch 1.13.0/1.13.1, and PyTorch 2.0.0 (following the same procedure).\n**For older versions, you might need to explicitly specify the latest supported version number** or install via `pip install --no-index` in order to prevent a manual installation from source.\nYou can look up the latest supported version number [here](https://data.pyg.org/whl).\n\n### NVIDIA PyG Container\n\nNVIDIA provides a PyG docker container for effortlessly training and deploying GPU accelerated GNNs with PyG, see [here](https://catalog.ngc.nvidia.com/orgs/nvidia/containers/pyg).\n\n### Nightly and Master\n\nIn case you want to experiment with the latest PyG features which are not fully released yet, either install the **nightly version** of PyG via\n\n```\npip install pyg-nightly\n```\n\nor install PyG **from master** via\n\n```\npip install git+https://github.com/pyg-team/pytorch_geometric.git\n```\n\n### ROCm Wheels\n\nThe external [`pyg-rocm-build` repository](https://github.com/Looong01/pyg-rocm-build) provides wheels and detailed instructions on how to install PyG for ROCm.\nIf you have any questions about it, please open an issue [here](https://github.com/Looong01/pyg-rocm-build/issues).\n\n## Cite\n\nPlease cite [our paper](https://arxiv.org/abs/1903.02428) (and the respective papers of the methods used) if you use this code in your own work:\n\n```\n@inproceedings{Fey/Lenssen/2019,\n  title={Fast Graph Representation Learning with {PyTorch Geometric}},\n  author={Fey, Matthias and Lenssen, Jan E.},\n  booktitle={ICLR Workshop on Representation Learning on Graphs and Manifolds},\n  year={2019},\n}\n```\n\nFeel free to [email us](mailto:matthias.fey@tu-dortmund.de) if you wish your work to be listed in the [external resources](https://pytorch-geometric.readthedocs.io/en/latest/external/resources.html).\nIf you notice anything unexpected, please open an [issue](https://github.com/pyg-team/pytorch_geometric/issues) and let us know.\nIf you have any questions or are missing a specific feature, feel free [to discuss them with us](https://github.com/pyg-team/pytorch_geometric/discussions).\nWe are motivated to constantly make PyG even better.\n\n[contributing-image]: https://img.shields.io/badge/contributions-welcome-brightgreen.svg?style=flat\n[contributing-url]: https://github.com/pyg-team/pytorch_geometric/blob/master/.github/CONTRIBUTING.md\n[docs-image]: https://readthedocs.org/projects/pytorch-geometric/badge/?version=latest\n[docs-url]: https://pytorch-geometric.readthedocs.io/en/latest\n[linting-image]: https://github.com/pyg-team/pytorch_geometric/actions/workflows/linting.yml/badge.svg\n[linting-url]: https://github.com/pyg-team/pytorch_geometric/actions/workflows/linting.yml\n[pypi-image]: 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