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 introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it contains a variety of recently published methods from the domains of relational learning and 3D data processing. PyTorch Geometric achieves high data throughput by leveraging sparse GPU acceleration, by providing dedicated CUDA kernels and by introducing efficient mini-batch handling for input examples of different size. In this work, we present the library in detail and perform a comprehensive comparative study of the implemented methods in homogeneous evaluation scenarios.

Fast Graph Representation Learning with PyTorch Geometric

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

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How Powerful are Graph Neural Networks

Time Series Classification (TSC) is an important and challenging problem in data mining. With the increase of time series data availability, hundreds of TSC algorithms have been proposed. Among these methods, only a few have considered Deep Neural Networks (DNNs) to perform this task. This is surprising as deep learning has seen very successful applications in the last years. DNNs have indeed revolutionized the field of computer vision especially with the advent of novel deeper architectures such as Residual and Convolutional Neural Networks. Apart from images, sequential data such as text and audio can also be processed with DNNs to reach state-of-the-art performance for document classification and speech recognition. In this article, we study the current state-of-the-art performance of deep learning algorithms for TSC by presenting an empirical study of the most recent DNN architectures for TSC. We give an overview of the most successful deep learning applications in various time series domains under a unified taxonomy of DNNs for TSC. We also provide an open source deep learning framework to the TSC community where we implemented each of the compared approaches and evaluated them on a univariate TSC benchmark (the UCR/UEA archive) and 12 multivariate time series datasets. By training 8730 deep learning models on 97 time series datasets, we propose the most exhaustive study of DNNs for TSC to date.

https://link.springer.com/content/pdf/10.1007/s10618-019-00619-1.pdf

Deep learning for time series classification: a review

Neural networks are typically designed to deal with data in tensor forms. In this paper, we propose a novel neural network architecture accepting graphs of arbitrary structure. Given a dataset containing graphs in the form of (G,y) where G is a graph and y is its class, we aim to develop neural networks that read the graphs directly and learn a classification function. There are two main challenges: 1) how to extract useful features characterizing the rich information encoded in a graph for classification purpose, and 2) how to sequentially read a graph in a meaningful and consistent order. To address the first challenge, we design a localized graph convolution model and show its connection with two graph kernels. To address the second challenge, we design a novel SortPooling layer which sorts graph vertices in a consistent order so that traditional neural networks can be trained on the graphs. Experiments on benchmark graph classification datasets demonstrate that the proposed architecture achieves highly competitive performance with state-of-the-art graph kernels and other graph neural network methods. Moreover, the architecture allows end-to-end gradient-based training with original graphs, without the need to first transform graphs into vectors.

https://www.aaai.org/ocs/index.php/AAAI/AAAI18/paper/download/17146/16755

An End-to-End Deep Learning Architecture for Graph Classification

Time series classification (TSC), the problem of predicting class labels of time series, has been around for decades within the community of data mining and machine learning, and found many important applications such as biomedical engineering and clinical prediction. However, it still remains challenging and falls short of classification accuracy and efficiency. Traditional approaches typically involve extracting discriminative features from the original time series using dynamic time warping (DTW) or shapelet transformation, based on which an off-the-shelf classifier can be applied. These methods are ad-hoc and separate the feature extraction part with the classification part, which limits their accuracy performance. Plus, most existing methods fail to take into account the fact that time series often have features at different time scales. To address these problems, we propose a novel end-to-end neural network model, Multi-Scale Convolutional Neural Networks (MCNN), which incorporates feature extraction and classification in a single framework. Leveraging a novel multi-branch layer and learnable convolutional layers, MCNN automatically extracts features at different scales and frequencies, leading to superior feature representation. MCNN is also computationally efficient, as it naturally leverages GPU computing. We conduct comprehensive empirical evaluation with various existing methods on a large number of benchmark datasets, and show that MCNN advances the state-of-the-art by achieving superior accuracy performance than other leading methods.

Multi-Scale Convolutional Neural Networks for Time Series Classification

With increased use of electronic medical records (EMRs), data mining on medical data has great potential to improve the quality of hospital treatment and increase the survival rate of patients. Early readmission prediction enables early intervention, which is essential to preventing serious or life-threatening events, and act as a substantial contributor to reduce healthcare costs. Existing works on predicting readmission often focus on certain vital signs and diseases by extracting statistical features. They also fail to consider skewness of class labels in medical data and different costs of misclassification errors. In this paper, we recur to the merits of convolutional neural networks (CNN) to automatically learn features from time series of vital sign, and categorical feature embedding to effectively encode feature vectors with heterogeneous clinical features, such as demographics, hospitalization history, vital signs, and laboratory tests. Then, both learnt features via CNN and statistical features via feature embedding are fed into a multilayer perceptron (MLP) for prediction. We use a cost-sensitive formulation to train MLP during prediction to tackle the imbalance and skewness challenge. We validate the proposed approach on two real medical datasets from Barnes-Jewish Hospital, and all data is taken from historical EMR databases and reflects the kinds of data that would realistically be available at the clinical prediction system in hospitals. We find that early prediction of readmission is possible and when compared with state-of-the-art existing methods used by hospitals, our methods perform significantly better. For example, using the general hospital wards data for 30-day readmission prediction, the area under the curve (AUC) for the proposed model was 0.70, significantly higher than all the baseline methods. Based on these results, a system is being deployed in hospital settings with the proposed forecasting algorithms to support treatment.

Predicting Hospital Readmission via Cost-Sensitive Deep Learning

Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study deep generative models for DAGs, and propose a novel DAG variational autoencoder (D-VAE). To encode DAGs into the latent space, we leverage graph neural networks. We propose an asynchronous message passing scheme that allows encoding the computations on DAGs, rather than using existing simultaneous message passing schemes to encode local graph structures. We demonstrate the effectiveness of our proposed DVAE through two tasks: neural architecture search and Bayesian network structure learning. Experiments show that our model not only generates novel and valid DAGs, but also produces a smooth latent space that facilitates searching for DAGs with better performance through Bayesian optimization.

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D-VAE: A Variational Autoencoder for Directed Acyclic Graphs

Additive tree models (ATMs) are widely used for data mining and machine learning. Important examples of ATMs include random forest, adaboost (with decision trees as weak learners), and gradient boosted trees, and they are often referred to as the best off-the-shelf classifiers. Though capable of attaining high accuracy, ATMs are not well interpretable in the sense that they do not provide actionable knowledge for a given instance. This greatly limits the potential of ATMs on many applications such as medical prediction and business intelligence, where practitioners need suggestions on actions that can lead to desirable outcomes with minimum costs.To address this problem, we present a novel framework to post-process any ATM classifier to extract an optimal actionable plan that can change a given input to a desired class with a minimum cost. In particular, we prove the NP-hardness of the optimal action extraction problem for ATMs and formulate this problem in an integer linear programming formulation which can be efficiently solved by existing packages. We also empirically demonstrate the effectiveness of the proposed framework by conducting comprehensive experiments on challenging real-world datasets.

Zhicheng Cui

Papers

An End-to-End Deep Learning Architecture for Graph Classification

Multi-Scale Convolutional Neural Networks for Time Series Classification

Predicting Hospital Readmission via Cost-Sensitive Deep Learning

D-VAE: A Variational Autoencoder for Directed Acyclic Graphs

Optimal Action Extraction for Random Forests and Boosted Trees