Book Image

Hands-On Graph Neural Networks Using Python

By : Maxime Labonne
Book Image

Hands-On Graph Neural Networks Using Python

By: Maxime Labonne

Overview of this book

Graph neural networks are a highly effective tool for analyzing data that can be represented as a graph, such as networks, chemical compounds, or transportation networks. The past few years have seen an explosion in the use of graph neural networks, with their application ranging from natural language processing and computer vision to recommendation systems and drug discovery. Hands-On Graph Neural Networks Using Python begins with the fundamentals of graph theory and shows you how to create graph datasets from tabular data. As you advance, you’ll explore major graph neural network architectures and learn essential concepts such as graph convolution, self-attention, link prediction, and heterogeneous graphs. Finally, the book proposes applications to solve real-life problems, enabling you to build a professional portfolio. The code is readily available online and can be easily adapted to other datasets and apps. By the end of this book, you’ll have learned to create graph datasets, implement graph neural networks using Python and PyTorch Geometric, and apply them to solve real-world problems, along with building and training graph neural network models for node and graph classification, link prediction, and much more.
Table of Contents (25 chapters)
1
Part 1: Introduction to Graph Learning
5
Part 2: Fundamentals
10
Part 3: Advanced Techniques
18
Part 4: Applications
22
Chapter 18: Unlocking the Potential of Graph Neural Networks for Real-World Applications

Summary

In this chapter, we saw different techniques to generate graphs. First, we explored traditional methods based on probabilities with interesting mathematical properties. However, due to their lack of expressiveness, we switched to GNN-based techniques that are much more flexible. We covered three families of deep generative models: VAE-based, autoregressive, and GAN-based methods. We introduced a model from each family to understand how they work in real life.

Finally, we implemented a GAN-based model that combines a generator, a discriminator, and a reward network from RL. Instead of simply imitating graphs seen during training, this architecture can also optimize desired properties such as solubility. We used DeepChem and TensorFlow to create 24 unique and valid molecules. Nowadays, this pipeline is common in the drug discovery industry, where ML can drastically speed up drug development.

In Chapter 12, Handling Heterogeneous Graphs, we will explore a new kind of graph...