Embedding-Based Deep Neural Network and Convolutional Neural Network Graph Classifiers

One of the most significant graph data analysis tasks is graph classification, as graphs are complex data structures used for illustrating relationships between entity pairs. Graphs are essential in many domains, such as the description of chemical molecules, biological networks, social relationships, etc. Real-world graphs are complicated and large. As a result, there is a need to find a way to represent or encode a graph's structure so that it can be easily utilized by machine learning models. Therefore, graph embedding is considered one of the most powerful solutions for graph representation. Inspired by the Doc2Vec model in Natural Language Processing (NLP), this paper first investigates different ways of (sub)graph embedding to represent each graph or subgraph as a fixed-length feature vector, which is then used as input to any classifier. Thus, two supervised classifiers-a deep neural network (DNN) and a convolutional neural network (CNN)-are proposed to enhance graph classification. Experimental results on five benchmark datasets indicate that the proposed models obtain competitive results and are superior to some traditional classification methods and deep-learning-based approaches on three out of five benchmark datasets, with an impressive accuracy rate of 94% on the NCI1 dataset.