Graph neural networks have achieved great success in learning node representations for graph tasks such as node classification and link prediction. Graph representation learning requires graph pooling to obtain graph representations from node representations. It is challenging to develop graph pooling methods due to the variable sizes and isomorphic structures of graphs. In this work, we propose to use second-order pooling as graph pooling, which naturally solves the above challenges. In addition, compared to existing graph pooling methods, second-order pooling is able to use information from all nodes and collect second-order statistics, making it more powerful. We show that direct use of second-order pooling with graph neural networks leads to practical problems. To overcome these problems, we propose two novel global graph pooling methods based on second-order pooling; namely, bilinear mapping and attentional second-order pooling. In addition, we extend attentional second-order pooling to hierarchical graph pooling for more flexible use in GNNs. We perform thorough experiments on graph classification tasks to demonstrate the effectiveness and superiority of our proposed methods. Experimental results show that our methods improve the performance significantly and consistently.
Graph neural networks have shown significant success in the field of graph representation learning. Graph convolutions perform neighborhood aggregation and represent one of the most important graph operations. Nevertheless, one layer of these neighborhood aggregation methods only consider immediate neighbors, and the performance decreases when going deeper to enable larger receptive fields. Several recent studies attribute this performance deterioration to the over-smoothing issue, which states that repeated propagation makes node representations of different classes indistinguishable. In this work, we study this observation systematically and develop new insights towards deeper graph neural networks. First, we provide a systematical analysis on this issue and argue that the key factor compromising the performance significantly is the entanglement of representation transformation and propagation in current graph convolution operations. After decoupling these two operations, deeper graph neural networks can be used to learn graph node representations from larger receptive fields. We further provide a theoretical analysis of the above observation when building very deep models, which can serve as a rigorous and gentle description of the over-smoothing issue. Based on our theoretical and empirical analysis, we propose Deep Adaptive Graph Neural Network (DAGNN) to adaptively incorporate information from large receptive fields. A set of experiments on citation, co-authorship, and co-purchase datasets have confirmed our analysis and insights and demonstrated the superiority of our proposed methods.
Applying network science approaches to investigate the functions and anatomy of the human brain is prevalent in modern medical imaging analysis. Due to the complex network topology, for an individual brain, mining a discriminative network representation from the multimodal brain networks is non-trivial. The recent success of deep learning techniques on graph-structured data suggests a new way to model the non-linear cross-modality relationship. However, current deep brain network methods either ignore the intrinsic graph topology or require a network basis shared within a group. To address these challenges, we propose a novel end-to-end deep graph representation learning (Deep Multimodal Brain Networks - DMBN) to fuse multimodal brain networks. Specifically, we decipher the cross-modality relationship through a graph encoding and decoding process. The higher-order network mappings from brain structural networks to functional networks are learned in the node domain. The learned network representation is a set of node features that are informative to induce brain saliency maps in a supervised manner. We test our framework in both synthetic and real image data. The experimental results show the superiority of the proposed method over some other state-of-the-art deep brain network models.
Recently there was an increasing interest in applications of graph neural networks in non-Euclidean geometry; however, are non-Euclidean representations always useful for graph learning tasks? For different problems such as node classification and link prediction we compute hyperbolic embeddings and conclude that for tasks that require global prediction consistency it might be useful to use non-Euclidean embeddings, while for other tasks Euclidean models are superior. To do so we first fix an issue of the existing models associated with the optimization process at zero curvature. Current hyperbolic models deal with gradients at the origin in ad-hoc manner, which is inefficient and can lead to numerical instabilities. We solve the instabilities of kappa-Stereographic model at zero curvature cases and evaluate the approach of embedding graphs into the manifold in several graph representation learning tasks.
Given an input video, its associated audio, and a brief caption, the audio-visual scene aware dialog (AVSD) task requires an agent to indulge in a question-answer dialog with a human about the audio-visual content. This task thus poses a challenging multi-modal representation learning and reasoning scenario, advancements into which could influence several human-machine interaction applications. To solve this task, we introduce a semantics-controlled multi-modal shuffled Transformer reasoning framework, consisting of a sequence of Transformer modules, each taking a modality as input and producing representations conditioned on the input question. Our proposed Transformer variant uses a shuffling scheme on their multi-head outputs, demonstrating better regularization. To encode fine-grained visual information, we present a novel dynamic scene graph representation learning pipeline that consists of an intra-frame reasoning layer producing spatio-semantic graph representations for every frame, and an inter-frame aggregation module capturing temporal cues. Our entire pipeline is trained end-to-end. We present experiments on the benchmark AVSD dataset, both on answer generation and selection tasks. Our results demonstrate state-of-the-art performances on all evaluation metrics.
We propose a novel algorithm for unsupervised graph representation learning with attributed graphs. It combines three advantages addressing some current limitations of the literature: i) The model is inductive: it can embed new graphs without re-training in the presence of new data; ii) The method takes into account both micro-structures and macro-structures by looking at the attributed graphs at different scales; iii) The model is end-to-end differentiable: it is a building block that can be plugged into deep learning pipelines and allows for back-propagation. We show that combining a coarsening method having strong theoretical guarantees with mutual information maximization suffices to produce high quality embeddings. We evaluate them on classification tasks with common benchmarks of the literature. We show that our algorithm is competitive with state of the art among unsupervised graph representation learning methods.
The objective of unsupervised graph representation learning (GRL) is to learn a low-dimensional space of node embeddings that reflect the structure of a given unlabeled graph. Existing algorithms for this task rely on negative sampling objectives that maximize the similarity in node embeddings at nearby nodes (referred to as "cohesion") by maintaining positive and negative corpus of node pairs. While positive samples are drawn from node pairs that co-occur in short random walks, conventional approaches construct negative corpus by uniformly sampling random pairs, thus ignoring valuable information about structural dissimilarity among distant node pairs (referred to as "separation"). In this paper, we present a novel Distance-aware Negative Sampling (DNS) which maximizes the separation of distant node-pairs while maximizing cohesion at nearby node-pairs by setting the negative sampling probability proportional to the pair-wise shortest distances. Our approach can be used in conjunction with any GRL algorithm and we demonstrate the efficacy of our approach over baseline negative sampling methods over downstream node classification tasks on a number of benchmark datasets and GRL algorithms. All our codes and datasets are available at https://github.com/Distance-awareNS/DNS/.
Financial transactions constitute connections between entities and through these connections a large scale heterogeneous weighted graph is formulated. In this labyrinth of interactions that are continuously updated, there exists a variety of similarity-based patterns that can provide insights into the dynamics of the financial system. With the current work, we propose the application of Graph Representation Learning in a scalable dynamic setting as a means of capturing these patterns in a meaningful and robust way. We proceed to perform a rigorous qualitative analysis of the latent trajectories to extract real world insights from the proposed representations and their evolution over time that is to our knowledge the first of its kind in the financial sector. Shifts in the latent space are associated with known economic events and in particular the impact of the recent Covid-19 pandemic to consumer patterns. Capturing such patterns indicates the value added to financial modeling through the incorporation of latent graph representations.
Graph neural networks are promising architecture for learning and inference with graph-structured data. Yet difficulties in modelling the ``parts'' and their ``interactions'' still persist in terms of graph classification, where graph-level representations are usually obtained by squeezing the whole graph into a single vector through graph pooling. From complex systems point of view, mixing all the parts of a system together can affect both model interpretability and predictive performance, because properties of a complex system arise largely from the interaction among its components. We analyze the intrinsic difficulty in graph classification under the unified concept of ``resolution dilemmas'' with learning theoretic recovery guarantees, and propose ``SLIM'', an inductive neural network model for Structural Landmarking and Interaction Modelling. It turns out, that by solving the resolution dilemmas, and leveraging explicit interacting relation between component parts of a graph to explain its complexity, SLIM is more interpretable, accurate, and offers new insight in graph representation learning.
Graph representation learning is gaining popularity in a wide range of applications, such as social networks analysis, computational biology, and recommender systems. However, different with positive results from many academic studies, applying graph neural networks (GNNs) in a real-world application is still challenging due to non-stationary environments. The underlying distribution of streaming data changes unexpectedly, resulting in different graph structures (a.k.a., concept drift). Therefore, it is essential to devise a robust graph learning technique so that the model does not overfit to the training graphs. In this work, we present Hop Sampling, a straightforward regularization method that can effectively prevent GNNs from overfishing. The hop sampling randomly selects the number of propagation steps rather than fixing it, and by doing so, it encourages the model to learn meaningful node representation for all intermediate propagation layers and to experience a variety of plausible graphs that are not in the training set. Particularly, we describe the use case of our method in recommender systems, a representative example of the real-world non-stationary case. We evaluated hop sampling on a large-scale real-world LINE dataset and conducted an online A/B/n test in LINE Coupon recommender systems of LINE Wallet Tab. Experimental results demonstrate that the proposed scheme improves the prediction accuracy of GNNs. We observed hop sampling provides 7.97% and 16.93% improvements for NDCG and MAP compared to non-regularized GNN models in our online service. Furthermore, models using hop sampling alleviate the oversmoothing issue in GNNs enabling a deeper model as well as more diversified representation.
Representation learning models for graphs are a successful family of techniques that project nodes into feature spaces that can be exploited by other machine learning algorithms. Since many real-world networks are inherently dynamic, with interactions among nodes changing over time, these techniques can be defined both for static and for time-varying graphs. Here, we build upon the fact that the skip-gram embedding approach implicitly performs a matrix factorization, and we extend it to perform implicit tensor factorization on different tensor representations of time-varying graphs. We show that higher-order skip-gram with negative sampling (HOSGNS) is able to disentangle the role of nodes and time, with a small fraction of the number of parameters needed by other approaches. We empirically evaluate our approach using time-resolved face-to-face proximity data, showing that the learned time-varying graph representations outperform state-of-the-art methods when used to solve downstream tasks such as network reconstruction, and to predict the outcome of dynamical processes such as disease spreading. The source code and data are publicly available at https://github.com/simonepiaggesi/hosgns.
Graph Representation Learning (GRL) has experienced significant progress as a means to extract structural information in a meaningful way for subsequent learning tasks. Current approaches including shallow embeddings and Graph Neural Networks have mostly been tested with node classification and link prediction tasks. In this work, we provide an application oriented perspective to a set of popular embedding approaches and evaluate their representational power with respect to real-world graph properties. We implement an extensive empirical data-driven framework to challenge existing norms regarding the expressive power of embedding approaches in graphs with varying patterns along with a theoretical analysis of the limitations we discovered in this process. Our results suggest that "one-to-fit-all" GRL approaches are hard to define in real-world scenarios and as new methods are being introduced they should be explicit about their ability to capture graph properties and their applicability in datasets with non-trivial structural differences.
Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.
The recent GRAPH-BERT model introduces a new approach to learning graph representations merely based on the attention mechanism. GRAPH-BERT provides an opportunity for transferring pre-trained models and learned graph representations across different tasks within the same graph dataset. In this paper, we will further investigate the graph-to-graph transfer of a universal GRAPH-BERT for graph representation learning across different graph datasets, and our proposed model is also referred to as the G5 for simplicity. Many challenges exist in learning G5 to adapt the distinct input and output configurations for each graph data source, as well as the information distributions differences. G5 introduces a pluggable model architecture: (a) each data source will be pre-processed with a unique input representation learning component; (b) each output application task will also have a specific functional component; and (c) all such diverse input and output components will all be conjuncted with a universal GRAPH-BERT core component via an input size unification layer and an output representation fusion layer, respectively. The G5 model removes the last obstacle for cross-graph representation learning and transfer. For the graph sources with very sparse training data, the G5 model pre-trained on other graphs can still be utilized for representation learning with necessary fine-tuning. What's more, the architecture of G5 also allows us to learn a supervised functional classifier for data sources without any training data at all. Such a problem is also named as the Apocalypse Learning task in this paper. Two different label reasoning strategies, i.e., Cross-Source Classification Consistency Maximization (CCCM) and Cross-Source Dynamic Routing (CDR), are introduced in this paper to address the problem.
Graph representation learning nowadays becomes fundamental in analyzing graph-structured data. Inspired by recent success of contrastive methods, in this paper, we propose a novel framework for unsupervised graph representation learning by leveraging a contrastive objective at the node level. Specifically, we generate two graph views by corruption and learn node representations by maximizing the agreement of node representations in these two views. To provide diverse node contexts for the contrastive objective, we propose a hybrid scheme for generating graph views on both structure and attribute levels. Besides, we provide theoretical justification behind our motivation from two perspectives, mutual information and the classical triplet loss. We perform empirical experiments on both transductive and inductive learning tasks using a variety of real-world datasets. Experimental experiments demonstrate that despite its simplicity, our proposed method consistently outperforms existing state-of-the-art methods by large margins. Moreover, our unsupervised method even surpasses its supervised counterparts on transductive tasks, demonstrating its great potential in real-world applications.
Graph Attention Network (GAT) and GraphSAGE are neural network architectures that operate on graph-structured data and have been widely studied for link prediction and node classification. One challenge raised by GraphSAGE is how to smartly combine neighbour features based on graph structure. GAT handles this problem through attention, however the challenge with GAT is its scalability over large and dense graphs. In this work, we proposed a new architecture to address these issues that is more efficient and is capable of incorporating different edge type information. It generates node representations by attending to neighbours sampled from weighted multi-step transition probabilities. We conduct experiments on both transductive and inductive settings. Experiments achieved comparable or better results on several graph benchmarks, including the Cora, Citeseer, Pubmed, PPI, Twitter, and YouTube datasets.
Recent years have witnessed the emergence and development of graph neural networks (GNNs), which have been shown as a powerful approach for graph representation learning in many tasks, such as node classification and graph classification. The research on the robustness of these models has also started to attract attentions in the machine learning field. However, most of the existing work in this area focus on the GNNs for node-level tasks, while little work has been done to study the robustness of the GNNs for the graph classification task. In this paper, we aim to explore the vulnerability of the Hierarchical Graph Pooling (HGP) Neural Networks, which are advanced GNNs that perform very well in the graph classification in terms of prediction accuracy. We propose an adversarial attack framework for this task. Specifically, we design a surrogate model that consists of convolutional and pooling operators to generate adversarial samples to fool the hierarchical GNN-based graph classification models. We set the preserved nodes by the pooling operator as our attack targets, and then we perturb the attack targets slightly to fool the pooling operator in hierarchical GNNs so that they will select the wrong nodes to preserve. We show the adversarial samples generated from multiple datasets by our surrogate model have enough transferability to attack current state-of-art graph classification models. Furthermore, we conduct the robust train on the target models and demonstrate that the retrained graph classification models are able to better defend against the attack from the adversarial samples. To the best of our knowledge, this is the first work on the adversarial attack against hierarchical GNN-based graph classification models.
Graph representation learning has been extensively studied in recent years. Despite its potential in generating continuous embeddings for various networks, both the effectiveness and efficiency to infer high-quality representations toward large corpus of nodes are still challenging. Sampling is a critical point to achieve the performance goals. Prior arts usually focus on sampling positive node pairs, while the strategy for negative sampling is left insufficiently explored. To bridge the gap, we systematically analyze the role of negative sampling from the perspectives of both objective and risk, theoretically demonstrating that negative sampling is as important as positive sampling in determining the optimization objective and the resulted variance. To the best of our knowledge, we are the first to derive the theory and quantify that the negative sampling distribution should be positively but sub-linearly correlated to their positive sampling distribution. With the guidance of the theory, we propose MCNS, approximating the positive distribution with self-contrast approximation and accelerating negative sampling by Metropolis-Hastings. We evaluate our method on 5 datasets that cover extensive downstream graph learning tasks, including link prediction, node classification and personalized recommendation, on a total of 19 experimental settings. These relatively comprehensive experimental results demonstrate its robustness and superiorities.
Combining graph representation learning with multi-view data (side information) for recommendation is a trend in industry. Most existing methods can be categorized as \emph{multi-view representation fusion}; they first build one graph and then integrate multi-view data into a single compact representation for each node in the graph. However, these methods are raising concerns in both engineering and algorithm aspects: 1) multi-view data are abundant and informative in industry and may exceed the capacity of one single vector, and 2) inductive bias may be introduced as multi-view data are often from different distributions. In this paper, we use a \emph{multi-view representation alignment} approach to address this issue. Particularly, we propose a multi-task multi-view graph representation learning framework (M2GRL) to learn node representations from multi-view graphs for web-scale recommender systems. M2GRL constructs one graph for each single-view data, learns multiple separate representations from multiple graphs, and performs alignment to model cross-view relations. M2GRL chooses a multi-task learning paradigm to learn intra-view representations and cross-view relations jointly. Besides, M2GRL applies homoscedastic uncertainty to adaptively tune the loss weights of tasks during training. We deploy M2GRL at Taobao and train it on 57 billion examples. According to offline metrics and online A/B tests, M2GRL significantly outperforms other state-of-the-art algorithms. Further exploration on diversity recommendation in Taobao shows the effectiveness of utilizing multiple representations produced by \method{}, which we argue is a promising direction for various industrial recommendation tasks of different focus.
There has been a surge of recent interest in learning representations for graph-structured data. Graph representation learning methods have generally fallen into three main categories, based on the availability of labeled data. The first, network embedding (such as shallow graph embedding or graph auto-encoders), focuses on learning unsupervised representations of relational structure. The second, graph regularized neural networks, leverages graphs to augment neural network losses with a regularization objective for semi-supervised learning. The third, graph neural networks, aims to learn differentiable functions over discrete topologies with arbitrary structure. However, despite the popularity of these areas there has been surprisingly little work on unifying the three paradigms. Here, we aim to bridge the gap between graph neural networks, network embedding and graph regularization models. We propose a comprehensive taxonomy of representation learning methods for graph-structured data, aiming to unify several disparate bodies of work. Specifically, we propose a Graph Encoder Decoder Model (GRAPHEDM), which generalizes popular algorithms for semi-supervised learning on graphs (e.g. GraphSage, Graph Convolutional Networks, Graph Attention Networks), and unsupervised learning of graph representations (e.g. DeepWalk, node2vec, etc) into a single consistent approach. To illustrate the generality of this approach, we fit over thirty existing methods into this framework. We believe that this unifying view both provides a solid foundation for understanding the intuition behind these methods, and enables future research in the area.