The Self-Loop Paradox: Investigating the Impact of Self-Loops on Graph Neural Networks

Many Graph Neural Networks (GNNs) add self-loops to a graph to include feature information about a node itself at each layer. However, if the GNN consists of more than one layer, this information can return to its origin via cycles in the graph topology. Intuition suggests that this "backflow" of information should be larger in graphs with self-loops compared to graphs without. In this work, we counter this intuition and show that for certain GNN architectures, the information a node gains from itself can be smaller in graphs with self-loops compared to the same graphs without. We adopt an analytical approach for the study of statistical graph ensembles with a given degree sequence and show that this phenomenon, which we call the self-loop paradox, can depend both on the number of GNN layers $k$ and whether $k$ is even or odd. We experimentally validate our theoretical findings in a synthetic node classification task and investigate its practical relevance in 23 real-world graphs.

Using Causality-Aware Graph Neural Networks to Predict Temporal Centralities in Dynamic Graphs

Node centralities play a pivotal role in network science, social network analysis, and recommender systems. In temporal data, static path-based centralities like closeness or betweenness can give misleading results about the true importance of nodes in a temporal graph. To address this issue, temporal generalizations of betweenness and closeness have been defined that are based on the shortest time-respecting paths between pairs of nodes. However, a major issue of those generalizations is that the calculation of such paths is computationally expensive. Addressing this issue, we study the application of De Bruijn Graph Neural Networks (DBGNN), a causality-aware graph neural network architecture, to predict temporal path-based centralities in time series data. We experimentally evaluate our approach in 13 temporal graphs from biological and social systems and show that it considerably improves the prediction of both betweenness and closeness centrality compared to a static Graph Convolutional Neural Network.

The Map Equation Goes Neural

Community detection and graph clustering are essential for unsupervised data exploration and understanding the high-level organisation of networked systems. Recently, graph clustering has been highlighted as an under-explored primary task for graph neural networks. While hierarchical graph pooling has been shown to improve performance in graph and node classification tasks, it performs poorly in identifying meaningful clusters. Community detection has a long history in network science, but typically relies on optimising objective functions with custom-tailored search algorithms, not leveraging recent advances in deep learning, particularly from graph neural networks. In this paper, we narrow this gap between the deep learning and network science communities. We consider the map equation, an information-theoretic objective function for community detection. Expressing it in a fully differentiable tensor form that produces soft cluster assignments, we optimise the map equation with deep learning through gradient descent. More specifically, the reformulated map equation is a loss function compatible with any graph neural network architecture, enabling flexible clustering and graph pooling that clusters both graph structure and data features in an end-to-end way, automatically finding an optimum number of clusters without explicit regularisation. We evaluate our approach experimentally using different neural network architectures for unsupervised clustering in synthetic and real data. Our results show that our approach achieves competitive performance against baselines, naturally detects overlapping communities, and avoids over-partitioning sparse graphs.

Bayesian Inference of Transition Matrices from Incomplete Graph Data with a Topological Prior

Many network analysis and graph learning techniques are based on models of random walks which require to infer transition matrices that formalize the underlying stochastic process in an observed graph. For weighted graphs, it is common to estimate the entries of such transition matrices based on the relative weights of edges. However, we are often confronted with incomplete data, which turns the construction of the transition matrix based on a weighted graph into an inference problem. Moreover, we often have access to additional information, which capture topological constraints of the system, i.e. which edges in a weighted graph are (theoretically) possible and which are not, e.g. transportation networks, where we have access to passenger trajectories as well as the physical topology of connections, or a set of social interactions with the underlying social structure. Combining these two different sources of information to infer transition matrices is an open challenge, with implications on the downstream network analysis tasks. Addressing this issue, we show that including knowledge on such topological constraints can improve the inference of transition matrices, especially for small datasets. We derive an analytically tractable Bayesian method that uses repeated interactions and a topological prior to infer transition matrices data-efficiently. We compare it against commonly used frequentist and Bayesian approaches both in synthetic and real-world datasets, and we find that it recovers the transition probabilities with higher accuracy and that it is robust even in cases when the knowledge of the topological constraint is partial. Lastly, we show that this higher accuracy improves the results for downstream network analysis tasks like cluster detection and node ranking, which highlights the practical relevance of our method for analyses of various networked systems.

One Graph to Rule them All: Using NLP and Graph Neural Networks to analyse Tolkien's Legendarium

Natural Language Processing and Machine Learning have considerably advanced Computational Literary Studies. Similarly, the construction of co-occurrence networks of literary characters, and their analysis using methods from social network analysis and network science, have provided insights into the micro- and macro-level structure of literary texts. Combining these perspectives, in this work we study character networks extracted from a text corpus of J.R.R. Tolkien's Legendarium. We show that this perspective helps us to analyse and visualise the narrative style that characterises Tolkien's works. Addressing character classification, embedding and co-occurrence prediction, we further investigate the advantages of state-of-the-art Graph Neural Networks over a popular word embedding method. Our results highlight the large potential of graph learning in Computational Literary Studies.

De Bruijn goes Neural: Causality-Aware Graph Neural Networks for Time Series Data on Dynamic Graphs

We introduce De Bruijn Graph Neural Networks (DBGNNs), a novel time-aware graph neural network architecture for time-resolved data on dynamic graphs. Our approach accounts for temporal-topological patterns that unfold in the causal topology of dynamic graphs, which is determined by causal walks, i.e. temporally ordered sequences of links by which nodes can influence each other over time. Our architecture builds on multiple layers of higher-order De Bruijn graphs, an iterative line graph construction where nodes in a De Bruijn graph of order k represent walks of length k-1, while edges represent walks of length k. We develop a graph neural network architecture that utilizes De Bruijn graphs to implement a message passing scheme that follows a non-Markovian dynamics, which enables us to learn patterns in the causal topology of a dynamic graph. Addressing the issue that De Bruijn graphs with different orders k can be used to model the same data set, we further apply statistical model selection to determine the optimal graph topology to be used for message passing. An evaluation in synthetic and empirical data sets suggests that DBGNNs can leverage temporal patterns in dynamic graphs, which substantially improves the performance in a supervised node classification task.

Inference of time-ordered multibody interactions

We introduce time-ordered multibody interactions to describe complex systems manifesting temporal as well as multibody dependencies. First, we show how the dynamics of multivariate Markov chains can be decomposed in ensembles of time-ordered multibody interactions. Then, we present an algorithm to extract combined interactions from data and a measure to characterize the complexity of interaction ensembles. Finally, we experimentally validate the robustness of our algorithm against statistical errors and its efficiency at obtaining simple interaction ensembles.

Predicting Influential Higher-Order Patterns in Temporal Network Data

Networks are frequently used to model complex systems comprised of interacting elements. While links capture the topology of direct interactions, the true complexity of many systems originates from higher-order patterns in paths by which nodes can indirectly influence each other. Path data, representing ordered sequences of consecutive direct interactions, can be used to model these patterns. However, to avoid overfitting, such models should only consider those higher-order patterns for which the data provide sufficient statistical evidence. On the other hand, we hypothesise that network models, which capture only direct interactions, underfit higher-order patterns present in data. Consequently, both approaches are likely to misidentify influential nodes in complex networks. We contribute to this issue by proposing eight centrality measures based on MOGen, a multi-order generative model that accounts for all paths up to a maximum distance but disregards paths at higher distances. We compare MOGen-based centralities to equivalent measures for network models and path data in a prediction experiment where we aim to identify influential nodes in out-of-sample data. Our results show strong evidence supporting our hypothesis. MOGen consistently outperforms both the network model and path-based prediction. We further show that the performance difference between MOGen and the path-based approach disappears if we have sufficient observations, confirming that the error is due to overfitting.

Predicting Sequences of Traversed Nodes in Graphs using Network Models with Multiple Higher Orders

We propose a novel sequence prediction method for sequential data capturing node traversals in graphs. Our method builds on a statistical modelling framework that combines multiple higher-order network models into a single multi-order model. We develop a technique to fit such multi-order models in empirical sequential data and to select the optimal maximum order. Our framework facilitates both next-element and full sequence prediction given a sequence-prefix of any length. We evaluate our model based on six empirical data sets containing sequences from website navigation as well as public transport systems. The results show that our method out-performs state-of-the-art algorithms for next-element prediction. We further demonstrate the accuracy of our method during out-of-sample sequence prediction and validate that our method can scale to data sets with millions of sequences.

Learning the Markov order of paths in a network

We study the problem of learning the Markov order in categorical sequences that represent paths in a network, i.e. sequences of variable lengths where transitions between states are constrained to a known graph. Such data pose challenges for standard Markov order detection methods and demand modelling techniques that explicitly account for the graph constraint. Adopting a multi-order modelling framework for paths, we develop a Bayesian learning technique that (i) more reliably detects the correct Markov order compared to a competing method based on the likelihood ratio test, (ii) requires considerably less data compared to methods using AIC or BIC, and (iii) is robust against partial knowledge of the underlying constraints. We further show that a recently published method that uses a likelihood ratio test has a tendency to overfit the true Markov order of paths, which is not the case for our Bayesian technique. Our method is important for data scientists analyzing patterns in categorical sequence data that are subject to (partially) known constraints, e.g. sequences with forbidden words, mobility trajectories and click stream data, or sequence data in bioinformatics. Addressing the key challenge of model selection, our work is further relevant for the growing body of research that emphasizes the need for higher-order models in network analysis.