Graph Structure of Neural Networks何凯明团队

### Graph Transformer Networks Overview Graph Transformer Networks (GTNs) combine the strengths of graph neural networks with those of transformer models, enabling more sophisticated processing on graph data structures. In traditional graph convolutional networks (GCNs), operations are often limited to fixed or predefined graphs. GTNs introduce learnable transformations that allow dynamic changes in the graph structure during training[^1]. #### Architecture Components The core components of a typical Graph Transformer Network include: - **Graph Convolution Layers**: These layers perform convolutions over nodes within a certain neighborhood defined by edges in the input graph. - **Transformer Blocks**: Each block contains multi-head self-attention mechanisms which help capture long-range dependencies between different parts of the graph without being constrained by adjacency matrices. - **Edge Feature Encoding**: To incorporate edge information into node representations effectively, specific encoding schemes can be applied before feeding features through attention heads. For implementing such architectures efficiently while maintaining scalability across large datasets, PyTorch Geometric provides useful tools like `MessagePassing` base class and specialized modules tailored specifically towards handling irregularly structured inputs including point clouds as well as molecular compounds represented via chemical bonds forming complex topologies beyond simple Euclidean spaces. ```python import torch from torch_geometric.nn import MessagePassing from torch_geometric.utils import add_self_loops, degree class EdgeConv(MessagePassing): def __init__(self, in_channels, out_channels): super(EdgeConv, self).__init__(aggr='max') # Max pooling aggregation. self.lin = torch.nn.Linear(in_channels * 2, out_channels) def forward(self, x, edge_index): # Add self-loops to the adjacency matrix. edge_index, _ = add_self_loops(edge_index, num_nodes=x.size(0)) return self.propagate(edge_index, size=(x.size(0), x.size(0)), x=x) def message(self, x_i, x_j): # Concatenate source and target embeddings for each edge. tmp = torch.cat([x_i, x_j - x_i], dim=-1) return self.lin(tmp) ```