Contextual Graph Attention for Answering Logical Queries over Incomplete Knowledge Graphs

Recently, several studies have explored methods for using KG embedding to answer logical queries. These approaches either treat embedding learning and query answering as two separated learning tasks, or fail to deal with the variability of contributions from different query paths. We proposed to leverage a graph attention mechanism to handle the unequal contribution of different query paths. However, commonly used graph attention assumes that the center node embedding is provided, which is unavailable in this task since the center node is to be predicted. To solve this problem we propose a multi-head attention-based end-to-end logical query answering model, called Contextual Graph Attention model(CGA), which uses an initial neighborhood aggregation layer to generate the center embedding, and the whole model is trained jointly on the original KG structure as well as the sampled query-answer pairs. We also introduce two new datasets, DB18 and WikiGeo19, which are rather large in size compared to the existing datasets and contain many more relation types, and use them to evaluate the performance of the proposed model. Our result shows that the proposed CGA with fewer learnable parameters consistently outperforms the baseline models on both datasets as well as Bio dataset.Comment: 8 pages, 3 figures, camera ready version of article accepted to K-CAP 2019, Marina del Rey, California, United State

SCE: Scalable Network Embedding from Sparsest Cut

Large-scale network embedding is to learn a latent representation for each node in an unsupervised manner, which captures inherent properties and structural information of the underlying graph. In this field, many popular approaches are influenced by the skip-gram model from natural language processing. Most of them use a contrastive objective to train an encoder which forces the embeddings of similar pairs to be close and embeddings of negative samples to be far. A key of success to such contrastive learning methods is how to draw positive and negative samples. While negative samples that are generated by straightforward random sampling are often satisfying, methods for drawing positive examples remains a hot topic. In this paper, we propose SCE for unsupervised network embedding only using negative samples for training. Our method is based on a new contrastive objective inspired by the well-known sparsest cut problem. To solve the underlying optimization problem, we introduce a Laplacian smoothing trick, which uses graph convolutional operators as low-pass filters for smoothing node representations. The resulting model consists of a GCN-type structure as the encoder and a simple loss function. Notably, our model does not use positive samples but only negative samples for training, which not only makes the implementation and tuning much easier, but also reduces the training time significantly. Finally, extensive experimental studies on real world data sets are conducted. The results clearly demonstrate the advantages of our new model in both accuracy and scalability compared to strong baselines such as GraphSAGE, G2G and DGI.Comment: KDD 202

Understanding Negative Sampling in Graph Representation Learning

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.Comment: KDD 202

XGNN: Towards Model-Level Explanations of Graph Neural Networks

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible explanations. Thus, they cannot be fully trusted and used in certain application domains if GNN models cannot be explained. In this work, we propose a novel approach, known as XGNN, to interpret GNNs at the model-level. Our approach can provide high-level insights and generic understanding of how GNNs work. In particular, we propose to explain GNNs by training a graph generator so that the generated graph patterns maximize a certain prediction of the model.We formulate the graph generation as a reinforcement learning task, where for each step, the graph generator predicts how to add an edge into the current graph. The graph generator is trained via a policy gradient method based on information from the trained GNNs. In addition, we incorporate several graph rules to encourage the generated graphs to be valid. Experimental results on both synthetic and real-world datasets show that our proposed methods help understand and verify the trained GNNs. Furthermore, our experimental results indicate that the generated graphs can provide guidance on how to improve the trained GNNs

Characteristic Functions on Graphs: Birds of a Feather, from Statistical Descriptors to Parametric Models

In this paper, we propose a flexible notion of characteristic functions defined on graph vertices to describe the distribution of vertex features at multiple scales. We introduce FEATHER, a computationally efficient algorithm to calculate a specific variant of these characteristic functions where the probability weights of the characteristic function are defined as the transition probabilities of random walks. We argue that features extracted by this procedure are useful for node level machine learning tasks. We discuss the pooling of these node representations, resulting in compact descriptors of graphs that can serve as features for graph classification algorithms. We analytically prove that FEATHER describes isomorphic graphs with the same representation and exhibits robustness to data corruption. Using the node feature characteristic functions we define parametric models where evaluation points of the functions are learned parameters of supervised classifiers. Experiments on real world large datasets show that our proposed algorithm creates high quality representations, performs transfer learning efficiently, exhibits robustness to hyperparameter changes, and scales linearly with the input size.Comment: Source code is available at: https://github.com/benedekrozemberczki/FEATHE

GCC: Graph Contrastive Coding for Graph Neural Network Pre-Training

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.Comment: 11 pages, 5 figures, to appear in KDD 2020 proceeding

Towards Deeper Graph Neural Networks

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.Comment: 11 pages, KDD202