Knowledge Graph Embeddings with GNNs

Knowledge graphs (KGs) store factual information as interconnected entities and relations, often forming large, complex graph structures. Examples include Wikidata, Freebase, or domain-specific graphs in biology or finance. These graphs are frequently heterogeneous, containing various types of nodes (entities) and edges (relations), which presents specific challenges for their analysis. Representing and reasoning over this structured knowledge is fundamental for tasks like question answering, recommendation systems, and data integration.

Knowledge Graph Embedding (KGE) techniques aim to learn low-dimensional vector representations (embeddings) for entities and relations within a KG. Traditionally, methods like TransE, DistMult, and ComplEx focused primarily on modeling the relationships within individual triples (head entity, relation, tail entity), often denoted as $(h, r, t)$. While effective, these methods typically treat triples independently and may not fully capture the broader graph structure or complex relational patterns involving multiple hops.

Graph Neural Networks offer a powerful alternative by directly leveraging the graph structure of KGs. Instead of processing triples in isolation, GNNs can learn entity representations by aggregating information from their local neighborhoods, considering the specific relations connecting them.

Applying GNNs to Knowledge Graphs

The core idea is to treat entities as nodes and relations potentially as edge types or transformations within a GNN framework. This naturally allows GNNs to propagate information across the graph, capturing multi-hop relational paths and structural similarities between entities.

Relational Graph Convolutional Networks (R-GCNs)

One of the most prominent GNN architectures specifically designed for KGs is the Relational Graph Convolutional Network (R-GCN). R-GCNs adapt the GCN framework to handle the heterogeneity inherent in KGs, specifically the multiple relation types.

In a standard GCN, the message aggregation typically uses a single shared weight matrix. In a KG, the meaning of a neighbor depends heavily on the relation connecting it. R-GCN addresses this by introducing relation-specific transformations. The message passing update for a node (entity) $u$ at layer $l+1$ can be formulated as:

$$h_{u}^{(l+1)} = \sigma \left( \sum_{r \in \mathcal{R}} \sum_{v \in \mathcal{N}_{r}(u)} \frac{1}{c_{u,r}} W_{r}^{(l)} h_{v}^{(l)} + W_{0}^{(l)} h_{u}^{(l)} \right)$$

Here:

• $h_u^{(l)}$ is the hidden representation of entity $u$ at layer $l$.
• $\mathcal{R}$ is the set of all relation types in the KG.
• $\mathcal{N}_{r}(u)$ is the set of neighbors of node $u$ under relation $r$.
• $W_{r}^{(l)}$ is the learnable weight matrix for relation type $r$ at layer $l$. This allows the model to learn different transformations based on the relationship.
• $W_{0}^{(l)}$ is a learnable weight matrix for the self-connection (or self-loop), allowing the node to retain information from its previous layer representation.
• $c_{u,r}$ is a normalization constant, often related to the degree of node $u$ under relation $r$, preventing scaling issues.
• $\sigma$ is a non-linear activation function (e.g., ReLU).

The main innovation is the use of distinct $W_r^{(l)}$ matrices for each relation type. This allows the GNN to learn relation-specific message transformations, capturing the diverse semantics of relationships in the KG. To manage the potentially large number of relations, R-GCN often employs basis decomposition or block-diagonal decomposition techniques to regularize and reduce the number of parameters associated with the relation matrices.

Illustration of R-GCN message passing for entity 'Alice'. Messages from neighbors ('OrgX', 'Bob') are transformed using relation-specific weights ($W_{r1}$ for 'works_at', $W_{r2}$ for 'friend_of') before aggregation. A self-connection transformation ($W_0$) is also included.

Other GNN Approaches for KGs

Other GNN architectures have been adapted or developed for KGs:

• CompGCN (Compositional GCN): Instead of learning separate weights for each relation, CompGCN learns embeddings for relations and entities jointly. It uses composition operations (like subtraction or multiplication) between entity and relation embeddings within the message passing framework, potentially offering better parameter efficiency and capturing complex relational compositions.
• Attention Mechanisms (e.g., GAT adaptations): Similar to how Graph Attention Networks (GAT) learn to weigh neighbor contributions differently, attention mechanisms can be incorporated into GNNs for KGs. This allows the model to dynamically determine the importance of different neighboring entities and relations when updating an entity's representation, potentially improving performance on relations with varying significance. This connects to the Heterogeneous Attention Network (HAN) mentioned in the chapter introduction, which is designed for heterogeneous graphs like KGs.

Using GNN Embeddings for KG Tasks: Link Prediction

The primary downstream task for KG embeddings, including those generated by GNNs, is link prediction. The goal is to predict missing links (triples) in the KG. Given a partial triple like $(h, r, ?)$ (predicting the tail entity) or $(?, r, t)$ (predicting the head entity), the model should identify the most plausible entity to complete the triple.

With GNN-generated entity embeddings ($h_u$) and potentially learned relation embeddings ($h_r$), a scoring function $f(h_h, h_r, h_t)$ is used to measure the plausibility of a triple $(h, r, t)$. Common scoring functions include:

• DistMult: $f(h, r, t) = h_h^T \text{diag}(h_r) h_t$
• ConvE: Uses a 2D convolutional layer over the combined head entity and relation embeddings before matching with the tail entity embedding.
• RotatE: Models relations as rotations in complex space: $f(h, r, t) = -\| h_h \circ h_r - h_t \|$, where $\circ$ is element-wise product and embeddings are in $\mathbb{C}^k$.

During training for link prediction, the GNN model and the scoring function parameters are optimized together. Typically, this involves maximizing the scores of known positive triples while minimizing the scores of corrupted or negative triples (where either the head or tail entity is replaced with a random entity).

Implementation and Scalability

Libraries like PyTorch Geometric (PyG) and Deep Graph Library (DGL) provide specialized support for heterogeneous graphs, including efficient implementations of R-GCN layers and mechanisms for handling different node and edge types. This significantly simplifies building GNN models for KGs.

"However, KGs can be massive, containing millions of entities and billions of triples. Applying GNNs directly can be computationally challenging due to the scale. Techniques discussed in Chapter 3, such as neighborhood sampling (GraphSAGE-style), graph sampling (GraphSAINT), or subgraph training (Cluster-GCN), are often necessary to train GNNs effectively on large KGs. Careful consideration of negative sampling strategies during link prediction training is also important for both performance and efficiency."

Advantages

Using GNNs for KG embeddings offers several advantages:

• Structure Awareness: Directly incorporates the graph structure of individual triples.
• End-to-End Learning: Entity representations are learned specifically for the downstream task (e.g., link prediction).
• Handling Heterogeneity: Models like R-GCN are explicitly designed for graphs with multiple relation types.

Potential considerations include:

• Scalability: Training on large KGs requires specialized sampling or partitioning strategies.
• Oversmoothing: Deeper GNN models on KGs might suffer from oversmoothing, making entity representations overly similar. Techniques from Chapter 3 (residuals, jumping knowledge) might be applicable.
• Relation Representation: How relations are modeled (specific matrices, embeddings, compositions) significantly impacts performance and parameter efficiency.

In summary, GNNs provide a flexible and powerful framework for learning expressive representations from knowledge graphs. By integrating graph structure directly into the embedding process, particularly through models like R-GCN, they can capture complex relational patterns essential for tasks like link prediction, advancing the capabilities of knowledge-based systems.