Graph machine learning

Graphs are a natural way to represent data from various domains such as social networks, molecules, text, code, etc. We develop and analyze algorithms for graph-structured data.

Area 6. Graph machine learning.svg



  • Graph-based Nearest Neighbor Search in Hyperbolic Spaces

    RepresentationsMachine learning theoryGraph machine learningNearest neighbor search
    Liudmila Prokhorenkova
    Dmitry Baranchuk
    Nikolay Bogachev
    Yury Demidovich
    Alexander Kolpakov

    The nearest neighbor search (NNS) problem is widely studied in Euclidean space, and graph-based algorithms are known to outperform other approaches for this task. However, hyperbolic geometry often allows for better data representation in various domains, including graphs, words, and images. In this paper, we show that graph-based approaches are also well suited for hyperbolic geometry. From a theoretical perspective, we rigorously analyze the time and space complexity of graph-based NNS, assuming that an n-element dataset is uniformly distributed within a d-dimensional ball of radius R in the hyperbolic space of curvature -1. Under some conditions on R and d, we derive the time and space complexity of graph-based NNS and compare the obtained results with known guarantees for the Euclidean case. Interestingly, in the dense setting (d << log(n)) and under some assumptions on the radius R, graph-based NNS has lower time complexity in the hyperbolic space. This agrees with our experiments: we consider datasets embedded in hyperbolic and Euclidean spaces and show that graph-based NNS can be more efficient in the hyperbolic space. We also demonstrate that graph-based methods outperform other existing baselines for hyperbolic NNS. Overall, our theoretical and empirical analysis suggests that graph-based NNS can be considered a default approach for similarity search in hyperbolic spaces.

  • Overlapping Spaces for Compact Graph Representations

    RepresentationsGraph machine learning
    Kirill Shevkunov
    Liudmila Prokhorenkova

    Various non-trivial spaces are becoming popular for embedding structured data such as graphs, texts, or images. Following spherical and hyperbolic spaces, more general product spaces have been proposed. However, searching for the best configuration of a product space is a resource-intensive procedure, which reduces the practical applicability of the idea. We generalize the concept of product space and introduce an overlapping space that does not have the configuration search problem. The main idea is to allow subsets of coordinates to be shared between spaces of different types (Euclidean, hyperbolic, spherical). As a result, we often need fewer coordinates to store the objects. Additionally, we propose an optimization algorithm that automatically learns the optimal configuration. Our experiments confirm that overlapping spaces outperform the competitors in graph embedding tasks with different evaluation metrics. We also perform an empirical analysis in a realistic information retrieval setup, where we compare all spaces by incorporating them into DSSM. In this case, the proposed overlapping space consistently achieves nearly optimal results without any configuration tuning. This allows for reducing training time, which can be essential in large-scale applications.

  • Boost then Convolve: Gradient Boosting Meets Graph Neural Networks

    Gradient boostingGraph machine learning
    Sergei Ivanov
    Liudmila Prokhorenkova

    Graph neural networks (GNNs) are powerful models that have been successful in various graph representation learning tasks. Whereas gradient boosted decision trees (GBDT) often outperform other machine learning methods when faced with heterogeneous tabular data. But what approach should be used for graphs with tabular node features? Previous GNN models have mostly focused on networks with homogeneous sparse features and, as we show, are suboptimal in the heterogeneous setting. In this work, we propose a novel architecture that trains GBDT and GNN jointly to get the best of both worlds: the GBDT model deals with heterogeneous features, while GNN accounts for the graph structure. Our model benefits from end-to-end optimization by allowing new trees to fit the gradient updates of GNN. With an extensive experimental comparison to the leading GBDT and GNN models, we demonstrate a significant increase in performance on a variety of graphs with tabular features.