DRew: Dynamically Rewired Message Passing with Delay

Message passing neural networks (MPNNs) have been shown to suffer from the phenomenon of over-squashing that causes poor performance for tasks relying on long-range interactions. This can be largely attributed to message passing only occurring locally, over a node's immediate neighbours. Rewiring approaches attempting to make graphs 'more connected', and supposedly better suited to long-range tasks, often lose the inductive bias provided by distance on the graph since they make distant nodes communicate instantly at every layer. In this paper we propose a framework, applicable to any MPNN architecture, that performs a layer-dependent rewiring to ensure gradual densification of the graph. We also propose a delay mechanism that permits skip connections between nodes depending on the layer and their mutual distance. We validate our approach on several long-range tasks and show that it outperforms graph Transformers and multi-hop MPNNs.

Transductive Kernels for Gaussian Processes on Graphs

Kernels on graphs have had limited options for node-level problems. To address this, we present a novel, generalized kernel for graphs with node feature data for semi-supervised learning. The kernel is derived from a regularization framework by treating the graph and feature data as two Hilbert spaces. We also show how numerous kernel-based models on graphs are instances of our design. A kernel defined this way has transductive properties, and this leads to improved ability to learn on fewer training points, as well as better handling of highly non-Euclidean data. We demonstrate these advantages using synthetic data where the distribution of the whole graph can inform the pattern of the labels. Finally, by utilizing a flexible polynomial of the graph Laplacian within the kernel, the model also performed effectively in semi-supervised classification on graphs of various levels of homophily.

Learning Hypergraphs From Signals With Dual Smoothness Prior

The construction of a meaningful hypergraph topology is the key to processing signals with high-order relationships that involve more than two entities. Learning the hypergraph structure from the observed signals to capture the intrinsic relationships among the entities becomes crucial when a hypergraph topology is not readily available in the datasets. There are two challenges that lie at the heart of this problem: 1) how to handle the huge search space of potential hyperedges, and 2) how to define meaningful criteria to measure the relationship between the signals observed on nodes and the hypergraph structure. In this paper, to address the first challenge, we adopt the assumption that the ideal hypergraph structure can be derived from a learnable graph structure that captures the pairwise relations within signals. Further, we propose a hypergraph learning framework with a novel dual smoothness prior that reveals a mapping between the observed node signals and the hypergraph structure, whereby each hyperedge corresponds to a subgraph with both node signal smoothness and edge signal smoothness in the learnable graph structure. Finally, we conduct extensive experiments to evaluate the proposed framework on both synthetic and real world datasets. Experiments show that our proposed framework can efficiently infer meaningful hypergraph topologies from observed signals.

Unrolled Graph Learning for Multi-Agent Collaboration

Multi-agent learning has gained increasing attention to tackle distributed machine learning scenarios under constrictions of data exchanging. However, existing multi-agent learning models usually consider data fusion under fixed and compulsory collaborative relations among agents, which is not as flexible and autonomous as human collaboration. To fill this gap, we propose a distributed multi-agent learning model inspired by human collaboration, in which the agents can autonomously detect suitable collaborators and refer to collaborators' model for better performance. To implement such adaptive collaboration, we use a collaboration graph to indicate the pairwise collaborative relation. The collaboration graph can be obtained by graph learning techniques based on model similarity between different agents. Since model similarity can not be formulated by a fixed graphical optimization, we design a graph learning network by unrolling, which can learn underlying similar features among potential collaborators. By testing on both regression and classification tasks, we validate that our proposed collaboration model can figure out accurate collaborative relationship and greatly improve agents' learning performance.

Learning to Infer Structures of Network Games

Strategic interactions between a group of individuals or organisations can be modelled as games played on networks, where a player's payoff depends not only on their actions but also on those of their neighbours. Inferring the network structure from observed game outcomes (equilibrium actions) is an important problem with numerous potential applications in economics and social sciences. Existing methods mostly require the knowledge of the utility function associated with the game, which is often unrealistic to obtain in real-world scenarios. We adopt a transformer-like architecture which correctly accounts for the symmetries of the problem and learns a mapping from the equilibrium actions to the network structure of the game without explicit knowledge of the utility function. We test our method on three different types of network games using both synthetic and real-world data, and demonstrate its effectiveness in network structure inference and superior performance over existing methods.

Graph similarity learning for change-point detection in dynamic networks

Dynamic networks are ubiquitous for modelling sequential graph-structured data, e.g., brain connectome, population flows and messages exchanges. In this work, we consider dynamic networks that are temporal sequences of graph snapshots, and aim at detecting abrupt changes in their structure. This task is often termed network change-point detection and has numerous applications, such as fraud detection or physical motion monitoring. Leveraging a graph neural network model, we design a method to perform online network change-point detection that can adapt to the specific network domain and localise changes with no delay. The main novelty of our method is to use a siamese graph neural network architecture for learning a data-driven graph similarity function, which allows to effectively compare the current graph and its recent history. Importantly, our method does not require prior knowledge on the network generative distribution and is agnostic to the type of change-points; moreover, it can be applied to a large variety of networks, that include for instance edge weights and node attributes. We show on synthetic and real data that our method enjoys a number of benefits: it is able to learn an adequate graph similarity function for performing online network change-point detection in diverse types of change-point settings, and requires a shorter data history to detect changes than most existing state-of-the-art baselines.

Local2Global: A distributed approach for scaling representation learning on graphs

We propose a decentralised "local2global"' approach to graph representation learning, that one can a-priori use to scale any embedding technique. Our local2global approach proceeds by first dividing the input graph into overlapping subgraphs (or "patches") and training local representations for each patch independently. In a second step, we combine the local representations into a globally consistent representation by estimating the set of rigid motions that best align the local representations using information from the patch overlaps, via group synchronization. A key distinguishing feature of local2global relative to existing work is that patches are trained independently without the need for the often costly parameter synchronization during distributed training. This allows local2global to scale to large-scale industrial applications, where the input graph may not even fit into memory and may be stored in a distributed manner. We apply local2global on data sets of different sizes and show that our approach achieves a good trade-off between scale and accuracy on edge reconstruction and semi-supervised classification. We also consider the downstream task of anomaly detection and show how one can use local2global to highlight anomalies in cybersecurity networks.

On the Unreasonable Effectiveness of Feature propagation in Learning on Graphs with Missing Node Features

While Graph Neural Networks (GNNs) have recently become the de facto standard for modeling relational data, they impose a strong assumption on the availability of the node or edge features of the graph. In many real-world applications, however, features are only partially available; for example, in social networks, age and gender are available only for a small subset of users. We present a general approach for handling missing features in graph machine learning applications that is based on minimization of the Dirichlet energy and leads to a diffusion-type differential equation on the graph. The discretization of this equation produces a simple, fast and scalable algorithm which we call Feature Propagation. We experimentally show that the proposed approach outperforms previous methods on seven common node-classification benchmarks and can withstand surprisingly high rates of missing features: on average we observe only around 4% relative accuracy drop when 99% of the features are missing. Moreover, it takes only 10 seconds to run on a graph with $\sim$2.5M nodes and $\sim$123M edges on a single GPU.

Understanding over-squashing and bottlenecks on graphs via curvature

Most graph neural networks (GNNs) use the message passing paradigm, in which node features are propagated on the input graph. Recent works pointed to the distortion of information flowing from distant nodes as a factor limiting the efficiency of message passing for tasks relying on long-distance interactions. This phenomenon, referred to as 'over-squashing', has been heuristically attributed to graph bottlenecks where the number of $k$-hop neighbors grows rapidly with $k$. We provide a precise description of the over-squashing phenomenon in GNNs and analyze how it arises from bottlenecks in the graph. For this purpose, we introduce a new edge-based combinatorial curvature and prove that negatively curved edges are responsible for the over-squashing issue. We also propose and experimentally test a curvature-based graph rewiring method to alleviate the over-squashing.

Adversarial Attacks on Graph Classification via Bayesian Optimisation

Graph neural networks, a popular class of models effective in a wide range of graph-based learning tasks, have been shown to be vulnerable to adversarial attacks. While the majority of the literature focuses on such vulnerability in node-level classification tasks, little effort has been dedicated to analysing adversarial attacks on graph-level classification, an important problem with numerous real-life applications such as biochemistry and social network analysis. The few existing methods often require unrealistic setups, such as access to internal information of the victim models, or an impractically-large number of queries. We present a novel Bayesian optimisation-based attack method for graph classification models. Our method is black-box, query-efficient and parsimonious with respect to the perturbation applied. We empirically validate the effectiveness and flexibility of the proposed method on a wide range of graph classification tasks involving varying graph properties, constraints and modes of attack. Finally, we analyse common interpretable patterns behind the adversarial samples produced, which may shed further light on the adversarial robustness of graph classification models.