Modeling Graphs Beyond Hyperbolic: Graph Neural Networks in Symmetric Positive Definite Matrices

Recent research has shown that alignment between the structure of graph data and the geometry of an embedding space is crucial for learning high-quality representations of the data. The uniform geometry of Euclidean and hyperbolic spaces allows for representing graphs with uniform geometric and topological features, such as grids and hierarchies, with minimal distortion. However, real-world graph data is characterized by multiple types of geometric and topological features, necessitating more sophisticated geometric embedding spaces. In this work, we utilize the Riemannian symmetric space of symmetric positive definite matrices (SPD) to construct graph neural networks that can robustly handle complex graphs. To do this, we develop an innovative library that leverages the SPD gyrocalculus tools \cite{lopez2021gyroSPD} to implement the building blocks of five popular graph neural networks in SPD. Experimental results demonstrate that our graph neural networks in SPD substantially outperform their counterparts in Euclidean and hyperbolic spaces, as well as the Cartesian product thereof, on complex graphs for node and graph classification tasks. We release the library and datasets at \url{https://github.com/andyweizhao/SPD4GNNs}.

Vector-valued Distance and Gyrocalculus on the Space of Symmetric Positive Definite Matrices

We propose the use of the vector-valued distance to compute distances and extract geometric information from the manifold of symmetric positive definite matrices (SPD), and develop gyrovector calculus, constructing analogs of vector space operations in this curved space. We implement these operations and showcase their versatility in the tasks of knowledge graph completion, item recommendation, and question answering. In experiments, the SPD models outperform their equivalents in Euclidean and hyperbolic space. The vector-valued distance allows us to visualize embeddings, showing that the models learn to disentangle representations of positive samples from negative ones.

Symmetric Spaces for Graph Embeddings: A Finsler-Riemannian Approach

Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. We propose the systematic use of symmetric spaces in representation learning, a class encompassing many of the previously used embedding targets. This enables us to introduce a new method, the use of Finsler metrics integrated in a Riemannian optimization scheme, that better adapts to dissimilar structures in the graph. We develop a tool to analyze the embeddings and infer structural properties of the data sets. For implementation, we choose Siegel spaces, a versatile family of symmetric spaces. Our approach outperforms competitive baselines for graph reconstruction tasks on various synthetic and real-world datasets. We further demonstrate its applicability on two downstream tasks, recommender systems and node classification.

Hermitian Symmetric Spaces for Graph Embeddings

Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. The quality of the embeddings is usually determined by how well the geometry of the target space matches the structure of the data. In this work we learn continuous representations of graphs in spaces of symmetric matrices over C. These spaces offer a rich geometry that simultaneously admits hyperbolic and Euclidean subspaces, and are amenable to analysis and explicit computations. We implement an efficient method to learn embeddings and compute distances, and develop the tools to operate with such spaces. The proposed models are able to automatically adapt to very dissimilar arrangements without any apriori estimates of graph features. On various datasets with very diverse structural properties and reconstruction measures our model ties the results of competitive baselines for geometrically pure graphs and outperforms them for graphs with mixed geometric features, showcasing the versatility of our approach.