Due to its geometric properties, hyperbolic space can support high-fidelity embeddings of tree- and graph-structured data, upon which various hyperbolic networks have been developed. Existing hyperbolic networks encode geometric priors not only for the input, but also at every layer of the network. This approach involves repeatedly mapping to and from hyperbolic space, which makes these networks complicated to implement, computationally expensive to scale, and numerically unstable to train. In this paper, we propose a simpler approach: learn a hyperbolic embedding of the input, then map once from it to Euclidean space using a mapping that encodes geometric priors by respecting the isometries of hyperbolic space, and finish with a standard Euclidean network. The key insight is to use a random feature mapping via the eigenfunctions of the Laplace operator, which we show can approximate any isometry-invariant kernel on hyperbolic space. Our method can be used together with any graph neural networks: using even a linear graph model yields significant improvements in both efficiency and performance over other hyperbolic baselines in both transductive and inductive tasks.
Contrastive learning is an effective unsupervised method in graph representation learning. Recently, the data augmentation based contrastive learning method has been extended from images to graphs. However, most prior works are directly adapted from the models designed for images. Unlike the data augmentation on images, the data augmentation on graphs is far less intuitive and much harder to provide high-quality contrastive samples, which are the key to the performance of contrastive learning models. This leaves much space for improvement over the existing graph contrastive learning frameworks. In this work, by introducing an adversarial graph view and an information regularizer, we propose a simple but effective method, Adversarial Graph Contrastive Learning (ARIEL), to extract informative contrastive samples within a reasonable constraint. It consistently outperforms the current graph contrastive learning methods in the node classification task over various real-world datasets and further improves the robustness of graph contrastive learning. The code is at https://github.com/Shengyu-Feng/ARIEL.
Recently network embedding has gained increasing attention due to its advantages in facilitating network computation tasks such as link prediction, node classification and node clustering. The objective of network embedding is to represent network nodes in a low-dimensional vector space while retaining as much information as possible from the original network including structural, relational, and semantic information. However, asymmetric nature of directed networks poses many challenges as how to best preserve edge directions in the embedding process. Here, we propose a novel deep asymmetric attributed network embedding model based on convolutional graph neural network, called AAGCN. The main idea is to maximally preserve the asymmetric proximity and asymmetric similarity of directed attributed networks. AAGCN introduces two neighbourhood feature aggregation schemes to separately aggregate the features of a node with the features of its in- and out- neighbours. Then, it learns two embedding vectors for each node, one source embedding vector and one target embedding vector. The final representations are the results of concatenating source and target embedding vectors. We test the performance of AAGCN on three real-world networks for network reconstruction, link prediction, node classification and visualization tasks. The experimental results show the superiority of AAGCN against state-of-the-art embedding methods.
Learning discriminative node representations benefits various downstream tasks in graph analysis such as community detection and node classification. Existing graph representation learning methods (e.g., based on random walk and contrastive learning) are limited to maximizing the local similarity of connected nodes. Such pair-wise learning schemes could fail to capture the global distribution of representations, since it has no explicit constraints on the global geometric properties of representation space. To this end, we propose Geometric Graph Representation Learning (G2R) to learn node representations in an unsupervised manner via maximizing rate reduction. In this way, G2R maps nodes in distinct groups (implicitly stored in the adjacency matrix) into different subspaces, while each subspace is compact and different subspaces are dispersedly distributed. G2R adopts a graph neural network as the encoder and maximizes the rate reduction with the adjacency matrix. Furthermore, we theoretically and empirically demonstrate that rate reduction maximization is equivalent to maximizing the principal angles between different subspaces. Experiments on real-world datasets show that G2R outperforms various baselines on node classification and community detection tasks.
Cellular sheaves equip graphs with a "geometrical" structure by assigning vector spaces and linear maps to nodes and edges. Graph Neural Networks (GNNs) implicitly assume a graph with a trivial underlying sheaf. This choice is reflected in the structure of the graph Laplacian operator, the properties of the associated diffusion equation, and the characteristics of the convolutional models that discretise this equation. In this paper, we use cellular sheaf theory to show that the underlying geometry of the graph is deeply linked with the performance of GNNs in heterophilic settings and their oversmoothing behaviour. By considering a hierarchy of increasingly general sheaves, we study how the ability of the sheaf diffusion process to achieve linear separation of the classes in the infinite time limit expands. At the same time, we prove that when the sheaf is non-trivial, discretised parametric diffusion processes have greater control than GNNs over their asymptotic behaviour. On the practical side, we study how sheaves can be learned from data. The resulting sheaf diffusion models have many desirable properties that address the limitations of classical graph diffusion equations (and corresponding GNN models) and obtain competitive results in heterophilic settings. Overall, our work provides new connections between GNNs and algebraic topology and would be of interest to both fields.
Despite recent advances in achieving fair representations and predictions through regularization, adversarial debiasing, and contrastive learning in graph neural networks (GNNs), the working mechanism (i.e., message passing) behind GNNs inducing unfairness issue remains unknown. In this work, we theoretically and experimentally demonstrate that representative aggregation in message-passing schemes accumulates bias in node representation due to topology bias induced by graph topology. Thus, a \textsf{F}air \textsf{M}essage \textsf{P}assing (FMP) scheme is proposed to aggregate useful information from neighbors but minimize the effect of topology bias in a unified framework considering graph smoothness and fairness objectives. The proposed FMP is effective, transparent, and compatible with back-propagation training. An acceleration approach on gradient calculation is also adopted to improve algorithm efficiency. Experiments on node classification tasks demonstrate that the proposed FMP outperforms the state-of-the-art baselines in effectively and efficiently mitigating bias on three real-world datasets.
Recent work has shown that a simple, fast method called Simple Graph Convolution (SGC) (Wu et al., 2019), which eschews deep learning, is competitive with deep methods like graph convolutional networks (GCNs) (Kipf & Welling, 2017) in common graph machine learning benchmarks. The use of graph data in SGC implicitly assumes the common but not universal graph characteristic of homophily, wherein nodes link to nodes which are similar. Here we confirm that SGC is indeed ineffective for heterophilous (i.e., non-homophilous) graphs via experiments on synthetic and real-world datasets. We propose Adaptive Simple Graph Convolution (ASGC), which we show can adapt to both homophilous and heterophilous graph structure. Like SGC, ASGC is not a deep model, and hence is fast, scalable, and interpretable; further, we can prove performance guarantees on natural synthetic data models. Empirically, ASGC is often competitive with recent deep models at node classification on a benchmark of real-world datasets. The SGC paper questioned whether the complexity of graph neural networks is warranted for common graph problems involving homophilous networks; our results similarly suggest that, while deep learning often achieves the highest performance, heterophilous structure alone does not necessitate these more involved methods.
Graph neural networks have gained prominence due to their excellent performance in many classification and prediction tasks. In particular, they are used for node classification and link prediction which have a wide range of applications in social networks, biomedical data sets, and financial transaction graphs. Most of the existing work focuses primarily on the monoplex setting where we have access to a network with only a single type of connection between entities. However, in the multiplex setting, where there are multiple types of connections, or \emph{layers}, between entities, performance on tasks such as link prediction has been shown to be stronger when information from other connection types is taken into account. We propose an algorithm for scalable learning on multiplex networks with a large number of layers. The efficiency of our method is enabled by an online learning algorithm that learns how to sample relevant neighboring layers so that only the layers with relevant information are aggregated during training. This sampling differs from prior work, such as MNE, which aggregates information across \emph{all} layers and consequently leads to computational intractability on large networks. Our approach also improves on the recent layer sampling method of \textsc{DeePlex} in that the unsampled layers do not need to be trained, enabling further increases in efficiency.We present experimental results on both synthetic and real-world scenarios that demonstrate the practical effectiveness of our proposed approach.
Designing spectral convolutional networks is a challenging problem in graph learning. ChebNet, one of the early attempts, approximates the spectral graph convolutions using Chebyshev polynomials. GCN simplifies ChebNet by utilizing only the first two Chebyshev polynomials while still outperforming it on real-world datasets. GPR-GNN and BernNet demonstrate that the Monomial and Bernstein bases also outperform the Chebyshev basis in terms of learning the spectral graph convolutions. Such conclusions are counter-intuitive in the field of approximation theory, where it is established that the Chebyshev polynomial achieves the optimum convergent rate for approximating a function. In this paper, we revisit the problem of approximating the spectral graph convolutions with Chebyshev polynomials. We show that ChebNet's inferior performance is primarily due to illegal coefficients learnt by ChebNet approximating analytic filter functions, which leads to over-fitting. We then propose ChebNetII, a new GNN model based on Chebyshev interpolation, which enhances the original Chebyshev polynomial approximation while reducing the Runge phenomenon. We conducted an extensive experimental study to demonstrate that ChebNetII can learn arbitrary graph convolutions and achieve superior performance in both full- and semi-supervised node classification tasks. Most notably, we scale ChebNetII to a billion graph ogbn-papers100M, showing that spectral-based GNNs have superior performance. Our code is available at https://github.com/ivam-he/ChebNetII.
Recently many neural models have been proposed to solve combinatorial puzzles by implicitly learning underlying constraints using their solved instances, such as sudoku or graph coloring (GCP). One drawback of the proposed architectures, which are often based on Graph Neural Networks (GNN), is that they cannot generalize across the size of the output space from which variables are assigned a value, for example, set of colors in a GCP, or board-size in sudoku. We call the output space for the variables as 'value-set'. While many works have demonstrated generalization of GNNs across graph size, there has been no study on how to design a GNN for achieving value-set invariance for problems that come from the same domain. For example, learning to solve 16 x 16 sudoku after being trained on only 9 x 9 sudokus. In this work, we propose novel methods to extend GNN based architectures to achieve value-set invariance. Specifically, our model builds on recently proposed Recurrent Relational Networks. Our first approach exploits the graph-size invariance of GNNs by converting a multi-class node classification problem into a binary node classification problem. Our second approach works directly with multiple classes by adding multiple nodes corresponding to the values in the value-set, and then connecting variable nodes to value nodes depending on the problem initialization. Our experimental evaluation on three different combinatorial problems demonstrates that both our models perform well on our novel problem, compared to a generic neural reasoner. Between two of our models, we observe an inherent trade-off: while the binarized model gives better performance when trained on smaller value-sets, multi-valued model is much more memory efficient, resulting in improved performance when trained on larger value-sets, where binarized model fails to train.
Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced classification (e.g. resampling) are ineffective in node classification without considering the graph structure. Worse still, they may even bring overfitting or underfitting results due to lack of sufficient prior knowledge. To solve these problems, we propose a novel graph neural network framework with curriculum learning (GNN-CL) consisting of two modules. For one thing, we hope to acquire certain reliable interpolation nodes and edges through the novel graph-based oversampling based on smoothness and homophily. For another, we combine graph classification loss and metric learning loss which adjust the distance between different nodes associated with minority class in feature space. Inspired by curriculum learning, we dynamically adjust the weights of different modules during training process to achieve better ability of generalization and discrimination. The proposed framework is evaluated via several widely used graph datasets, showing that our proposed model consistently outperforms the existing state-of-the-art methods.
Most real-world networks contain well-defined community structures where nodes are densely connected internally within communities. To learn from these networks, we develop MarkovGNN that captures the formation and evolution of communities directly in different convolutional layers. Unlike most Graph Neural Networks (GNNs) that consider a static graph at every layer, MarkovGNN generates different stochastic matrices using a Markov process and then uses these community-capturing matrices in different layers. MarkovGNN is a general approach that could be used with most existing GNNs. We experimentally show that MarkovGNN outperforms other GNNs for clustering, node classification, and visualization tasks. The source code of MarkovGNN is publicly available at \url{https://github.com/HipGraph/MarkovGNN}.
We show how graph neural networks can be used to solve the canonical graph coloring problem. We frame graph coloring as a multi-class node classification problem and utilize an unsupervised training strategy based on the statistical physics Potts model. Generalizations to other multi-class problems such as community detection, data clustering, and the minimum clique cover problem are straightforward. We provide numerical benchmark results and illustrate our approach with an end-to-end application for a real-world scheduling use case within a comprehensive encode-process-decode framework. Our optimization approach performs on par or outperforms existing solvers, with the ability to scale to problems with millions of variables.
Graph neural networks (GNNs) build on the success of deep learning models by extending them for use in graph spaces. Transfer learning has proven extremely successful for traditional deep learning problems: resulting in faster training and improved performance. Despite the increasing interest in GNNs and their use cases, there is little research on their transferability. This research demonstrates that transfer learning is effective with GNNs, and describes how source tasks and the choice of GNN impact the ability to learn generalisable knowledge. We perform experiments using real-world and synthetic data within the contexts of node classification and graph classification. To this end, we also provide a general methodology for transfer learning experimentation and present a novel algorithm for generating synthetic graph classification tasks. We compare the performance of GCN, GraphSAGE and GIN across both the synthetic and real-world datasets. Our results demonstrate empirically that GNNs with inductive operations yield statistically significantly improved transfer. Further we show that similarity in community structure between source and target tasks support statistically significant improvements in transfer over and above the use of only the node attributes.
Recently, flat-minima optimizers, which seek to find parameters in low-loss neighborhoods, have been shown to improve a neural network's generalization performance over stochastic and adaptive gradient-based optimizers. Two methods have received significant attention due to their scalability: 1. Stochastic Weight Averaging (SWA), and 2. Sharpness-Aware Minimization (SAM). However, there has been limited investigation into their properties and no systematic benchmarking of them across different domains. We fill this gap here by comparing the loss surfaces of the models trained with each method and through broad benchmarking across computer vision, natural language processing, and graph representation learning tasks. We discover several surprising findings from these results, which we hope will help researchers further improve deep learning optimizers, and practitioners identify the right optimizer for their problem.
Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they can struggle to learn long-range dependencies in the data due to over-smoothing and over-squashing tendencies. To alleviate this challenge, we propose PCAPass, a method which combines Principal Component Analysis (PCA) and message passing for generating node embeddings in an unsupervised manner and leverages gradient boosted decision trees for classification tasks. We show empirically that this approach provides competitive performance compared to popular GNNs on node classification benchmarks, while gathering information from longer distance neighborhoods. Our research demonstrates that applying dimensionality reduction with message passing and skip connections is a promising mechanism for aggregating long-range dependencies in graph structured data.
Methods for training models on graphs distributed across multiple clients have recently grown in popularity, due to the size of these graphs as well as regulations on keeping data where it is generated. However, the cross-client edges naturally exist among clients. Thus, distributed methods for training a model on a single graph incur either significant communication overhead between clients or a loss of available information to the training. We introduce the Federated Graph Convolutional Network (FedGCN) algorithm, which uses federated learning to train GCN models for semi-supervised node classification with fast convergence and little communication. Compared to prior methods that require extra communication among clients at each training round, FedGCN clients only communicate with the central server in one pre-training step, greatly reducing communication costs and allowing the use of homomorphic encryption to further enhance privacy. We theoretically analyze the tradeoff between FedGCN's convergence rate and communication cost under different data distributions. Experimental results show that our FedGCN algorithm achieves better model accuracy with 51.7% faster convergence on average and at least 100X less communication compared to prior work.
Existing studies show that node representations generated by graph neural networks (GNNs) are vulnerable to adversarial attacks, such as unnoticeable perturbations of adjacent matrix and node features. Thus, it is requisite to learn robust representations in graph neural networks. To improve the robustness of graph representation learning, we propose a novel Graph Adversarial Contrastive Learning framework (GraphACL) by introducing adversarial augmentations into graph self-supervised learning. In this framework, we maximize the mutual information between local and global representations of a perturbed graph and its adversarial augmentations, where the adversarial graphs can be generated in either supervised or unsupervised approaches. Based on the Information Bottleneck Principle, we theoretically prove that our method could obtain a much tighter bound, thus improving the robustness of graph representation learning. Empirically, we evaluate several methods on a range of node classification benchmarks and the results demonstrate GraphACL could achieve comparable accuracy over previous supervised methods.
Graph neural networks (GNNs) have become a powerful tool for processing graph-structured data but still face challenges in effectively aggregating and propagating information between layers, which limits their performance. We tackle this problem with the kernel regression (KR) approach, using KR loss as the primary loss in self-supervised settings or as a regularization term in supervised settings. We show substantial performance improvements compared to state-of-the-art in both scenarios on multiple transductive and inductive node classification datasets, especially for deep networks. As opposed to mutual information (MI), KR loss is convex and easy to estimate in high-dimensional cases, even though it indirectly maximizes the MI between its inputs. Our work highlights the potential of KR to advance the field of graph representation learning and enhance the performance of GNNs. The code to reproduce our experiments is available at https://github.com/Anonymous1252022/KR_for_GNNs
Graph convolutional networks (GCNs) allow us to learn topologically-aware node embeddings, which can be useful for classification or link prediction. However, they are unable to capture long-range dependencies between nodes without adding additional layers -- which in turn leads to over-smoothing and increased time and space complexity. Further, the complex dependencies between nodes make mini-batching challenging, limiting their applicability to large graphs. We propose a Scalable Multi-resolution Graph Representation Learning (SMGRL) framework that enables us to learn multi-resolution node embeddings efficiently. Our framework is model-agnostic and can be applied to any existing GCN model. We dramatically reduce training costs by training only on a reduced-dimension coarsening of the original graph, then exploit self-similarity to apply the resulting algorithm at multiple resolutions. The resulting multi-resolution embeddings can be aggregated to yield high-quality node embeddings that capture both long- and short-range dependencies. Our experiments show that this leads to improved classification accuracy, without incurring high computational costs.