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Graph Neural Networks (GNNs)

Graph Neural Networks (GNNs) are deep learning models designed for graph-structured data, useful for tasks like node classification and link prediction. They operate through processes such as message passing and aggregation, allowing nodes to learn from their neighbors. GNNs have diverse applications, including social network analysis and molecular property prediction, but face challenges like scalability and over-smoothing.

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26 views

Graph Neural Networks (GNNs)

Graph Neural Networks (GNNs) are deep learning models designed for graph-structured data, useful for tasks like node classification and link prediction. They operate through processes such as message passing and aggregation, allowing nodes to learn from their neighbors. GNNs have diverse applications, including social network analysis and molecular property prediction, but face challenges like scalability and over-smoothing.

Uploaded by

zinyimocharlotte
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PPTX, PDF, TXT or read online on Scribd
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Introduction to Graph Neural Networks (GNNs)

Exploring the Power of Graph-Structured Data


Tanyaradzwa Mbano
24 January 2025
What are Graph Neural Networks (GNNs)?
• Graph Neural Networks (GNNs) are a type of deep
learning model designed to work with graph-structured
data. They're particularly useful for modeling complex
relationships between objects, such as social networks,
traffic patterns, or molecular structures.
Types of machine learning for GNNs
• 1. Supervised Learning: GNNs are often used for tasks
like node classification, link prediction, and graph
classification, where labeled data is available for training.
• 2. Unsupervised Learning: GNNs can also be used in
unsupervised settings, such as for clustering nodes or
learning embeddings of the graph structure without
labeled data.
• 3. Reinforcement Learning: GNNs can be integrated into
reinforcement learning frameworks, particularly in
environments represented as graphs, where agents need
to learn to make decisions based on the graph structure.
Key Components of GNNs
• 1. Graph: A graph is a non-linear data structure consisting
of nodes (also called vertices) and edges. Nodes
represent entities, while edges represent relationships
between them.
• 2. Node Features: Each node has a set of features or
attributes associated with it. These features can be used
to describe the node's properties or characteristics.
• 3. Edge Features: Edges can also have features or
weights associated with them, representing the strength
or type of relationship between nodes.
How GNNs Work
• 1. Node Embeddings: Each node is represented as a
vector, called a node embedding. These embeddings
capture the node's features and its relationships with
neighboring nodes.
• 2. Message Passing: Nodes exchange information with
their neighbors through a process called message
passing. Each node receives messages from its
neighbors, which are then used to update its own
embedding.
How GNNs Work
• 3. Aggregation: The messages received by a node are
aggregated using a permutation-invariant function, such
as sum, mean, or max. This aggregation step allows the
node to combine information from multiple sources.
• 4. Update: The aggregated messages are then used to
update the node's embedding. This update step can be
done using various neural network architectures, such as
Multilayer Perceptrons (MLPs) or Recurrent Neural
Networks (RNNs).
How GNNs Work
• 5. Readout: The final node embeddings can be used for
downstream tasks, such as node classification, graph
classification, or link prediction.
Types of GNNs

There are several types of GNNs, including:


• 1. Graph Convolutional Networks (GCNs): GCNs use
convolutional layers to aggregate messages from
neighboring nodes.
• 2. Graph Attention Networks (GATs): GATs use attention
mechanisms to weigh the importance of messages from
neighboring nodes.
• 3. Graph Autoencoders (GAEs): GAEs use autoencoder
architectures to learn node embeddings and reconstruct
the graph structure.
Applications of GNNs

GNNs have numerous applications in various domains,


including:
• 1. Social Network Analysis: GNNs can be used to predict
user behavior, recommend friends, or detect
communities.
• 2. Traffic Pattern Analysis: GNNs can be used to predict
traffic congestion, optimize traffic light control, or
recommend routes.
Applications of GNNs
• 3. Molecular Property Prediction: GNNs can be used to
predict molecular properties, such as solubility, toxicity, or
bioactivity.
• 4. Recommendation Systems: GNNs can be used to
recommend products or services based on user behavior
and preferences.
Advantages of GNNs
• Flexibility: Can work with various types of graphs and
data.
• Effective Learning: Capture complex relationships that
traditional models may miss.
• Scalability: Suitable for large datasets with efficient
sampling techniques.
Challenges in GNNs
• 1. Scalability:
• Handling very large graphs can be computationally
intensive and may require sampling techniques.
• 2. Over-smoothing:
• As the number of layers increases, node representations
can become too similar, losing distinct features.
• 3. Dynamic Graphs:
• Adapting GNNs to handle graphs that change over time
poses additional challenges.
Implementation of GNNs

Step 1: Choose a GNN Framework


Popular GNN frameworks include:
• PyTorch Geometric
• TensorFlow Geometric
• DGL (Deep Graph Library)
• GraphSAGE
Implementation of GNNs

Step 2: Prepare Your Data


GNNs require graph-structured data. Prepare your data by:
• Creating a graph with nodes and edges
• Assigning features to nodes and edges
• Splitting data into training, validation, and testing sets
Implementation of GNNs

Step 3: Design Your GNN Model


Choose a GNN architecture:
• Graph Convolutional Network (GCN)
• Graph Attention Network (GAT)
• Graph Autoencoder (GAE)
• Graph Generative Adversarial Network (GGAN)
Implementation of GNNs

Step 4: Implement Your GNN Model


Using your chosen framework, implement your GNN model:
• Define node and edge features
• Implement message passing and aggregation
• Define the neural network architecture
Implementation of GNNs

Step 5: Train Your GNN Model


Train your GNN model using:
• Stochastic gradient descent (SGD)
• Adam optimizer
• Cross-entropy loss or mean squared error
Implementation of GNNs

Step 6: Evaluate Your GNN Model


Evaluate your GNN model using:
• Accuracy
• Precision
• Recall
• F1-score
• Mean average precision (MAP)
Implementation of GNNs

Step 7: Fine-Tune Your GNN Model


Fine-tune your GNN model by:
• Adjusting hyperparameters
• Changing the neural network architecture
• Using transfer learning or pre-trained models
Example of a code
Example of a code
Conclusion
• Graph Neural Networks represent a powerful tool for
learning from graph-structured data, enabling a wide
range of applications across various domains. As
research continues to evolve, GNNs are expected to play
an increasingly significant role in AI applications.

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