Self-attention mechanism in graph neural networks (GNNs) led to state-of-the-art performance on many graph representation learning tasks. Currently, at every layer, attention is computed between connected pairs of nodes and depends solely on the representation of the two nodes. However, such attention mechanism does not account for nodes that are not directly connected but provide important network context. Here we propose Multi-hop Attention Graph Neural Network (MAGNA), a principled way to incorporate multi-hop context information into every layer of attention computation. MAGNA diffuses the attention scores across the network, which increases the receptive field for every layer of the GNN. Unlike previous approaches, MAGNA uses a diffusion prior on attention values, to efficiently account for all paths between the pair of disconnected nodes. We demonstrate in theory and experiments that MAGNA captures large-scale structural information in every layer, and has a low-pass effect that eliminates noisy high-frequency information from graph data. Experimental results on node classification as well as the knowledge graph completion benchmarks show that MAGNA achieves state-of-the-art results: MAGNA achieves up to 5.7 percent relative error reduction over the previous state-of-the-art on Cora, Citeseer, and Pubmed. MAGNA also obtains the best performance on a large-scale Open Graph Benchmark dataset. On knowledge graph completion MAGNA advances state-of-the-art on WN18RR and FB15k-237 across four different performance metrics.
While the advent of Graph Neural Networks (GNNs) has greatly improved node and graph representation learning in many applications, the neighborhood aggregation scheme exposes additional vulnerabilities to adversaries seeking to extract node-level information about sensitive attributes. In this paper, we study the problem of protecting sensitive attributes by information obfuscation when learning with graph structured data. We propose a framework to locally filter out pre-determined sensitive attributes via adversarial training with the total variation and the Wasserstein distance. Our method creates a strong defense against inference attacks, while only suffering small loss in task performance. Theoretically, we analyze the effectiveness of our framework against a worst-case adversary, and characterize an inherent trade-off between maximizing predictive accuracy and minimizing information leakage. Experiments across multiple datasets from recommender systems, knowledge graphs and quantum chemistry demonstrate that the proposed approach provides a robust defense across various graph structures and tasks, while producing competitive GNN encoders for downstream tasks.
Graph representation learning has attracted lots of attention recently. Existing graph neural networks fed with the complete graph data are not scalable due to limited computation and memory costs. Thus, it remains a great challenge to capture rich information in large-scale graph data. Besides, these methods mainly focus on supervised learning and highly depend on node label information, which is expensive to obtain in the real world. As to unsupervised network embedding approaches, they overemphasize node proximity instead, whose learned representations can hardly be used in downstream application tasks directly. In recent years, emerging self-supervised learning provides a potential solution to address the aforementioned problems. However, existing self-supervised works also operate on the complete graph data and are biased to fit either global or very local (1-hop neighborhood) graph structures in defining the mutual information based loss terms. In this paper, a novel self-supervised representation learning method via Subgraph Contrast, namely \textsc{Subg-Con}, is proposed by utilizing the strong correlation between central nodes and their sampled subgraphs to capture regional structure information. Instead of learning on the complete input graph data, with a novel data augmentation strategy, \textsc{Subg-Con} learns node representations through a contrastive loss defined based on subgraphs sampled from the original graph instead. Compared with existing graph representation learning approaches, \textsc{Subg-Con} has prominent performance advantages in weaker supervision requirements, model learning scalability, and parallelization. Extensive experiments verify both the effectiveness and the efficiency of our work compared with both classic and state-of-the-art graph representation learning approaches on multiple real-world large-scale benchmark datasets from different domains.
Recently, the interest of graph representation learning has been rapidly increasing in recommender systems. However, most existing studies have focused on improving accuracy, but in real-world systems, the recommendation diversity should be considered as well to improve user experiences. In this paper, we propose the diversity-emphasized node embedding div2vec, which is a random walk-based unsupervised learning method like DeepWalk and node2vec. When generating random walks, DeepWalk and node2vec sample nodes of higher degree more and nodes of lower degree less. On the other hand, div2vec samples nodes with the probability inversely proportional to its degree so that every node can evenly belong to the collection of random walks. This strategy improves the diversity of recommendation models. Offline experiments on the MovieLens dataset showed that our new method improves the recommendation performance in terms of both accuracy and diversity. Moreover, we evaluated the proposed model on two real-world services, WATCHA and LINE Wallet Coupon, and observed the div2vec improves the recommendation quality by diversifying the system.
The diagnosis process of colorectal cancer mainly focuses on the localization and characterization of abnormal growths in the colon tissue known as polyps. Despite recent advances in deep object localization, the localization of polyps remains challenging due to the similarities between tissues, and the high level of artifacts. Recent studies have shown the negative impact of the presence of artifacts in the polyp detection task, and have started to take them into account within the training process. However, the use of prior knowledge related to the spatial interaction of polyps and artifacts has not yet been considered. In this work, we incorporate artifact knowledge in a post-processing step. Our method models this task as an inductive graph representation learning problem, and is composed of training and inference steps. Detected bounding boxes around polyps and artifacts are considered as nodes connected by a defined criterion. The training step generates a node classifier with ground truth bounding boxes. In inference, we use this classifier to analyze a second graph, generated from artifact and polyp predictions given by region proposal networks. We evaluate how the choices in the connectivity and artifacts affect the performance of our method and show that it has the potential to reduce the false positives in the results of a region proposal network.
Unsupervised (or self-supervised) graph representation learning is essential to facilitate various graph data mining tasks when external supervision is unavailable. The challenge is to encode the information about the graph structure and the attributes associated with the nodes and edges into a low dimensional space. Most existing unsupervised methods promote similar representations across nodes that are topologically close. Recently, it was shown that leveraging additional graph-level information, e.g., information that is shared among all nodes, encourages the representations to be mindful of the global properties of the graph, which greatly improves their quality. However, in most graphs, there is significantly more structure that can be captured, e.g., nodes tend to belong to (multiple) clusters that represent structurally similar nodes. Motivated by this observation, we propose a graph representation learning method called Graph InfoClust (GIC), that seeks to additionally capture cluster-level information content. These clusters are computed by a differentiable K-means method and are jointly optimized by maximizing the mutual information between nodes of the same clusters. This optimization leads the node representations to capture richer information and nodal interactions, which improves their quality. Experiments show that GIC outperforms state-of-art methods in various downstream tasks (node classification, link prediction, and node clustering) with a 0.9% to 6.1% gain over the best competing approach, on average.
We propose a Healthcare Graph Convolutional Network (HealGCN) to offer disease self-diagnosis service for online users based on Electronic Healthcare Records (EHRs). Two main challenges are focused in this paper for online disease diagnosis: (1) serving cold-start users via graph convolutional networks and (2) handling scarce clinical description via a symptom retrieval system. To this end, we first organize the EHR data into a heterogeneous graph that is capable of modeling complex interactions among users, symptoms and diseases, and tailor the graph representation learning towards disease diagnosis with an inductive learning paradigm. Then, we build a disease self-diagnosis system with a corresponding EHR Graph-based Symptom Retrieval System (GraphRet) that can search and provide a list of relevant alternative symptoms by tracing the predefined meta-paths. GraphRet helps enrich the seed symptom set through the EHR graph when confronting users with scarce descriptions, hence yield better diagnosis accuracy. At last, we validate the superiority of our model on a large-scale EHR dataset.
Normalization is known to help the optimization of deep neural networks. Curiously, different architectures require specialized normalization methods. In this paper, we study what normalization is effective for Graph Neural Networks (GNNs). First, we adapt and evaluate the existing methods from other domains to GNNs. Faster convergence is achieved with InstanceNorm compared to BatchNorm and LayerNorm. We provide an explanation by showing that InstanceNorm serves as a preconditioner for GNNs, but such preconditioning effect is weaker with BatchNorm due to the heavy batch noise in graph datasets. Second, we show that the shift operation in InstanceNorm results in an expressiveness degradation of GNNs for highly regular graphs. We address this issue by proposing GraphNorm with a learnable shift. Empirically, GNNs with GraphNorm converge faster compared to GNNs using other normalization. GraphNorm also improves the generalization of GNNs, achieving better performance on graph classification benchmarks.
Graphs or networks are a very convenient way to represent data with lots of interaction. Recently, Machine Learning on Graph data has gained a lot of traction. In particular, vertex classification and missing edge detection have very interesting applications, ranging from drug discovery to recommender systems. To achieve such tasks, tremendous work has been accomplished to learn embedding of nodes and edges into finite-dimension vector spaces. This task is called Graph Representation Learning. However, Graph Representation Learning techniques often display prohibitive time and memory complexities, preventing their use in real-time with business size graphs. In this paper, we address this issue by leveraging a degeneracy property of Graphs - the K-Core Decomposition. We present two techniques taking advantage of this decomposition to reduce the time and memory consumption of walk-based Graph Representation Learning algorithms. We evaluate the performances, expressed in terms of quality of embedding and computational resources, of the proposed techniques on several academic datasets. Our code is available at https://github.com/SBrandeis/kcore-embedding
Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous graph neural networks (GNN) require a large number of labeled nodes, which may not be accessible in real-world graph data. In this paper, we present a novel cluster-aware graph neural network (CAGNN) model for unsupervised graph representation learning using self-supervised techniques. In CAGNN, we perform clustering on the node embeddings and update the model parameters by predicting the cluster assignments. Moreover, we observe that graphs often contain inter-class edges, which mislead the GNN model to aggregate noisy information from neighborhood nodes. We further refine the graph topology by strengthening intra-class edges and reducing node connections between different classes based on cluster labels, which better preserves cluster structures in the embedding space. We conduct comprehensive experiments on two benchmark tasks using real-world datasets. The results demonstrate the superior performance of the proposed model over existing baseline methods. Notably, our model gains over 7% improvements in terms of accuracy on node clustering over state-of-the-arts.
Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, expressive power of GNNs is limited by the 1-Weisfeiler-Lehman (WL) test and thus GNNs generate identical representations for graph substructures that may in fact be very different. More powerful GNNs, proposed recently by mimicking higher-order-WL tests, only focus on representing entire graphs and they are computationally inefficient as they cannot utilize sparsity of the underlying graph. Here we propose and mathematically analyze a general class of structure-related features, termed Distance Encoding (DE). DE assists GNNs in representing any set of nodes, while providing strictly more expressive power than the 1-WL test. DE captures the distance between the node set whose representation is to be learned and each node in the graph. To capture the distance DE can apply various graph-distance measures such as shortest path distance or generalized PageRank scores. We propose two ways for GNNs to use DEs (1) as extra node features, and (2) as controllers of message aggregation in GNNs. Both approaches can utilize the sparse structure of the underlying graph, which leads to computational efficiency and scalability. We also prove that DE can distinguish node sets embedded in almost all regular graphs where traditional GNNs always fail. We evaluate DE on three tasks over six real networks: structural role prediction, link prediction, and triangle prediction. Results show that our models outperform GNNs without DE by up-to 15\% in accuracy and AUROC. Furthermore, our models also significantly outperform other state-of-the-art methods especially designed for the above tasks.
RNA 3D motifs are recurrent substructures, modelled as networks of base pair interactions, which are crucial for understanding structure-function relationships. The task of automatically identifying such motifs is computationally hard, and remains a key challenge in the field of RNA structural biology and network analysis. State of the art methods solve special cases of the motif problem by constraining the structural variability in occurrences of a motif, and narrowing the substructure search space. Here, we relax these constraints by posing the motif finding problem as a graph representation learning and clustering task. This framing takes advantage of the continuous nature of graph representations to model the flexibility and variability of RNA motifs in an efficient manner. We propose a set of node similarity functions, clustering methods, and motif construction algorithms to recover flexible RNA motifs. Our tool, VeRNAl can be easily customized by users to desired levels of motif flexibility, abundance and size. We show that VeRNAl is able to retrieve and expand known classes of motifs, as well as to propose novel motifs.
Graphs have been widely used to represent complex data in many applications. Efficient and effective analysis of graphs is important for graph-based applications. However, most graph analysis tasks are combinatorial optimization (CO) problems, which are NP-hard. Recent studies have focused a lot on the potential of using machine learning (ML) to solve graph-based CO problems. Most recent methods follow the two-stage framework. The first stage is graph representation learning, which embeds the graphs into low-dimension vectors. The second stage uses ML to solve the CO problems using the embeddings of the graphs learned in the first stage. The works for the first stage can be classified into two categories, graph embedding (GE) methods and end-to-end (E2E) learning methods. For GE methods, learning graph embedding has its own objective, which may not rely on the CO problems to be solved. The CO problems are solved by independent downstream tasks. For E2E learning methods, the learning of graph embeddings does not have its own objective and is an intermediate step of the learning procedure of solving the CO problems. The works for the second stage can also be classified into two categories, non-autoregressive methods and autoregressive methods. Non-autoregressive methods predict a solution for a CO problem in one shot. A non-autoregressive method predicts a matrix that denotes the probability of each node/edge being a part of a solution of the CO problem. The solution can be computed from the matrix. Autoregressive methods iteratively extend a partial solution step by step. At each step, an autoregressive method predicts a node/edge conditioned to current partial solution, which is used to its extension. In this survey, we provide a thorough overview of recent studies of the graph learning-based CO methods. The survey ends with several remarks on future research directions.
Aiming at better representing multivariate relationships, this paper investigates a motif dimensional framework for higher-order graph learning. The graph learning effectiveness can be improved through OFFER. The proposed framework mainly aims at accelerating and improving higher-order graph learning results. We apply the acceleration procedure from the dimensional of network motifs. Specifically, the refined degree for nodes and edges are conducted in two stages: (1) employ motif degree of nodes to refine the adjacency matrix of the network; and (2) employ motif degree of edges to refine the transition probability matrix in the learning process. In order to assess the efficiency of the proposed framework, four popular network representation algorithms are modified and examined. By evaluating the performance of OFFER, both link prediction results and clustering results demonstrate that the graph representation learning algorithms enhanced with OFFER consistently outperform the original algorithms with higher efficiency.
While Graph Neural Network (GNN) has shown superiority in learning node representations of homogeneous graphs, leveraging GNN on heterogeneous graphs remains a challenging problem. The dominating reason is that GNN learns node representations by aggregating neighbors' information regardless of node types. Some work is proposed to alleviate such issue by exploiting relations or meta-path to sample neighbors with distinct categories, then use attention mechanism to learn different importance for different categories. However, one limitation is that the learned representations for different types of nodes should own different feature spaces, while all the above work still project node representations into one feature space. Moreover, after exploring massive heterogeneous graphs, we identify a fact that multiple nodes with the same type always connect to a node with another type, which reveals the many-to-one schema, a.k.a. the hierarchical tree structure. But all the above work cannot preserve such tree structure, since the exact multi-hop path correlation from neighbors to the target node would be erased through aggregation. Therefore, to overcome the limitations of the literature, we propose T-GNN, a tree structure-aware graph neural network model for graph representation learning. Specifically, the proposed T-GNN consists of two modules: (1) the integrated hierarchical aggregation module and (2) the relational metric learning module. The integrated hierarchical aggregation module aims to preserve the tree structure by combining GNN with Gated Recurrent Unit to integrate the hierarchical and sequential neighborhood information on the tree structure to node representations. The relational metric learning module aims to preserve the heterogeneity by embedding each type of nodes into a type-specific space with distinct distribution based on similarity metrics.
Recent advances in information extraction have motivated the automatic construction of huge Knowledge Graphs (KGs) by mining from large-scale text corpus. However, noisy facts are unavoidably introduced into KGs that could be caused by automatic extraction. To validate the correctness of facts (i.e., triplets) inside a KG, one possible approach is to map the triplets into vector representations by capturing the semantic meanings of facts. Although many representation learning approaches have been developed for knowledge graphs, these methods are not effective for validation. They usually assume that facts are correct, and thus may overfit noisy facts and fail to detect such facts. Towards effective KG validation, we propose to leverage an external human-curated KG as auxiliary information source to help detect the errors in a target KG. The external KG is built upon human-curated knowledge repositories and tends to have high precision. On the other hand, although the target KG built by information extraction from texts has low precision, it can cover new or domain-specific facts that are not in any human-curated repositories. To tackle this challenging task, we propose a cross-graph representation learning framework, i.e., CrossVal, which can leverage an external KG to validate the facts in the target KG efficiently. This is achieved by embedding triplets based on their semantic meanings, drawing cross-KG negative samples and estimating a confidence score for each triplet based on its degree of correctness. We evaluate the proposed framework on datasets across different domains. Experimental results show that the proposed framework achieves the best performance compared with the state-of-the-art methods on large-scale KGs.
We prove a Chernoff-type bound for sums of matrix-valued random variables sampled via a regular (aperiodic and irreducible) finite Markov chain. Specially, consider a random walk on a regular Markov chain and a Hermitian matrix-valued function on its state space. Our result gives exponentially decreasing bounds on the tail distributions of the extreme eigenvalues of the sample mean matrix. Our proof is based on the matrix expander (regular undirected graph) Chernoff bound [Garg et al. STOC '18] and scalar Chernoff-Hoeffding bounds for Markov chains [Chung et al. STACS '12]. Our matrix Chernoff bound for Markov chains can be applied to analyze the behavior of co-occurrence statistics for sequential data, which have been common and important data signals in machine learning. We show that given a regular Markov chain with $n$ states and mixing time $\tau$, we need a trajectory of length $O(\tau (\log{(n)}+\log{(\tau)})/\epsilon^2)$ to achieve an estimator of the co-occurrence matrix with error bound $\epsilon$. We conduct several experiments and the experimental results are consistent with the exponentially fast convergence rate from theoretical analysis. Our result gives the first bound on the convergence rate of the co-occurrence matrix and the first sample complexity analysis in graph representation learning.
In order to perform network analysis tasks, representations that capture the most relevant information in the graph structure are needed. However, existing methods do not learn representations that can be interpreted in a straightforward way and that are robust to perturbations to the graph structure. In this work, we address these two limitations by proposing node2coords, a representation learning algorithm for graphs, which learns simultaneously a low-dimensional space and coordinates for the nodes in that space. The patterns that span the low dimensional space reveal the graph's most important structural information. The coordinates of the nodes reveal the proximity of their local structure to the graph structural patterns. In order to measure this proximity by taking into account the underlying graph, we propose to use Wasserstein distances. We introduce an autoencoder that employs a linear layer in the encoder and a novel Wasserstein barycentric layer at the decoder. Node connectivity descriptors, that capture the local structure of the nodes, are passed through the encoder to learn the small set of graph structural patterns. In the decoder, the node connectivity descriptors are reconstructed as Wasserstein barycenters of the graph structural patterns. The optimal weights for the barycenter representation of a node's connectivity descriptor correspond to the coordinates of that node in the low-dimensional space. Experimental results demonstrate that the representations learned with node2coords are interpretable, lead to node embeddings that are stable to perturbations of the graph structure and achieve competitive or superior results compared to state-of-the-art methods in node classification.
Face parsing infers a pixel-wise label to each facial component, which has drawn much attention recently. Previous methods have shown their efficiency in face parsing, which however overlook the correlation among different face regions. The correlation is a critical clue about the facial appearance, pose, expression etc., and should be taken into account for face parsing. To this end, we propose to model and reason the region-wise relations by learning graph representations, and leverage the edge information between regions for optimized abstraction. Specifically, we encode a facial image onto a global graph representation where a collection of pixels ("regions") with similar features are projected to each vertex. Our model learns and reasons over relations between the regions by propagating information across vertices on the graph. Furthermore, we incorporate the edge information to aggregate the pixel-wise features onto vertices, which emphasizes on the features around edges for fine segmentation along edges. The finally learned graph representation is projected back to pixel grids for parsing. Experiments demonstrate that our model outperforms state-of-the-art methods on the widely used Helen dataset, and also exhibits the superior performance on the large-scale CelebAMask-HQ and LaPa dataset. The code is available at https://github.com/tegusi/EAGRNet.
Disease-gene association through Genome-wide association study (GWAS) is an arduous task for researchers. Investigating single nucleotide polymorphisms (SNPs) that correlate with specific diseases needs statistical analysis of associations. Considering the huge number of possible mutations, in addition to its high cost, another important drawback of GWAS analysis is the large number of false-positives. Thus, researchers search for more evidence to cross-check their results through different sources. To provide the researchers with alternative low-cost disease-gene association evidence, computational approaches come into play. Since molecular networks are able to capture complex interplay among molecules in diseases, they become one of the most extensively used data for disease-gene association prediction. In this survey, we aim to provide a comprehensive and an up-to-date review of network-based methods for disease gene prediction. We also conduct an empirical analysis on 14 state-of-the-art methods. To summarize, we first elucidate the task definition for disease gene prediction. Secondly, we categorize existing network-based efforts into network diffusion methods, traditional machine learning methods with handcrafted graph features and graph representation learning methods. Thirdly, an empirical analysis is conducted to evaluate the performance of the selected methods across seven diseases. We also provide distinguishing findings about the discussed methods based on our empirical analysis. Finally, we highlight potential research directions for future studies on disease gene prediction.