Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications, where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on the existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this article, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art GNNs into four categories, namely, recurrent GNNs, convolutional GNNs, graph autoencoders, and spatial–temporal GNNs. We further discuss the applications of GNNs across various domains and summarize the open-source codes, benchmark data sets, and model evaluation of GNNs. Finally, we propose potential research directions in this rapidly growing field.

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A Comprehensive Survey on Graph Neural Networks

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures (like the dependency trees of sentences and the scene graphs of images) is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are neural models that capture the dependence of graphs via message passing between the nodes of graphs. In recent years, variants of GNNs such as graph convolutional network (GCN), graph attention network (GAT), graph recurrent network (GRN) have demonstrated ground-breaking performances on many deep learning tasks. In this survey, we propose a general design pipeline for GNN models and discuss the variants of each component, systematically categorize the applications, and propose four open problems for future research.

Graph Neural Networks: A Review of Methods and Applications

We explore in this chapter questions of existence and uniqueness for solutions to stochastic differential equations and offer a study of their properties. This endeavor is really a study of diffusion processes. Loosely speaking, the term diffusion is attributed to a Markov process which has continuous sample paths and can be characterized in terms of its infinitesimal generator.

Stochastic Differential Equations

5分で分かる!? 有名論文ナナメ読み：Jacob Devlin et al. : BERT : Pre-training of Deep Bidirectional Transformers for Language Understanding

Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by~\citezhang2018gaan.

https://dl.acm.org/doi/pdf/10.1145/3292500.3330925

Cluster-GCN: An Efficient Algorithm for Training Deep and Large Graph Convolutional Networks

Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by [16]. Our codes are publicly available at this https URL.

Recent studies have revealed the vulnerability of deep neural networks: A small adversarial perturbation that is imperceptible to human can easily make a well-trained deep neural network misclassify. This makes it unsafe to apply neural networks in security-critical applications. In this paper, we propose a new defense algorithm called Random Self-Ensemble (RSE) by combining two important concepts: randomness and ensemble. To protect a targeted model, RSE adds random noise layers to the neural network to prevent the strong gradient-based attacks, and ensembles the prediction over random noises to stabilize the performance. We show that our algorithm is equivalent to ensemble an infinite number of noisy models $f_\epsilon $ without any additional memory overhead, and the proposed training procedure based on noisy stochastic gradient descent can ensure the ensemble model has a good predictive capability. Our algorithm significantly outperforms previous defense techniques on real data sets. For instance, on CIFAR-10 with VGG network (which has 92% accuracy without any attack), under the strong C&W attack within a certain distortion tolerance, the accuracy of unprotected model drops to less than 10%, the best previous defense technique has $48\%$ accuracy, while our method still has $86\%$ prediction accuracy under the same level of attack. Finally, our method is simple and easy to integrate into any neural network.

/pdf/towards-robust-neural-networks-via-random-self-ensemble-2w3xh8tixa.pdf

Towards Robust Neural Networks via Random Self-ensemble

Recent studies have revealed the vulnerability of deep neural networks: A small adversarial perturbation that is imperceptible to human can easily make a well-trained deep neural network misclassify. This makes it unsafe to apply neural networks in security-critical applications. In this paper, we propose a new defense algorithm called Random Self-Ensemble (RSE) by combining two important concepts: {\bf randomness} and {\bf ensemble}. To protect a targeted model, RSE adds random noise layers to the neural network to prevent the strong gradient-based attacks, and ensembles the prediction over random noises to stabilize the performance. We show that our algorithm is equivalent to ensemble an infinite number of noisy models $f_\epsilon$ without any additional memory overhead, and the proposed training procedure based on noisy stochastic gradient descent can ensure the ensemble model has a good predictive capability. Our algorithm significantly outperforms previous defense techniques on real data sets. For instance, on CIFAR-10 with VGG network (which has 92\% accuracy without any attack), under the strong C\&W attack within a certain distortion tolerance, the accuracy of unprotected model drops to less than 10\%, the best previous defense technique has $48\%$ accuracy, while our method still has $86\%$ prediction accuracy under the same level of attack. Finally, our method is simple and easy to integrate into any neural network.

Neural Ordinary Differential Equation (Neural ODE) has been proposed as a continuous approximation to the ResNet architecture. Some commonly used regularization mechanisms in discrete neural networks (e.g. dropout, Gaussian noise) are missing in current Neural ODE networks. In this paper, we propose a new continuous neural network framework called Neural Stochastic Differential Equation (Neural SDE) network, which naturally incorporates various commonly used regularization mechanisms based on random noise injection. Our framework can model various types of noise injection frequently used in discrete networks for regularization purpose, such as dropout and additive/multiplicative noise in each block. We provide theoretical analysis explaining the improved robustness of Neural SDE models against input perturbations/adversarial attacks. Furthermore, we demonstrate that the Neural SDE network can achieve better generalization than the Neural ODE and is more resistant to adversarial and non-adversarial input perturbations.

Xuanqing Liu

Papers

Cluster-GCN: An Efficient Algorithm for Training Deep and Large Graph Convolutional Networks

Cluster-GCN: An Efficient Algorithm for Training Deep and Large Graph Convolutional Networks

Towards Robust Neural Networks via Random Self-ensemble

Towards Robust Neural Networks via Random Self-ensemble

Neural SDE: Stabilizing Neural ODE Networks with Stochastic Noise