Learning From Graph-Structured Data: Addressing Design Issues and Exploring Practical Applications in Graph Representation Learning

Abstract

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review of the latest advancements in graph representation learning and Graph Neural Networks (GNNs). GNNs, tailored to handle graph-structured data, excel in deriving insights and predictions from intricate relational information, making them invaluable for tasks involving such data. Graph representation learning, a pivotal approach in analyzing graph-structured data, facilitates numerous downstream tasks and applications across machine learning, data mining, biomedicine, and healthcare. Our work delves into the capabilities of GNNs, examining their foundational designs and their application in addressing real-world challenges. We introduce a GNN equipped with an advanced high-order pooling function, adept at capturing complex node interactions within graph-structured data. This pooling function significantly enhances the GNN's efficacy in both node- and graph-level tasks. Additionally, we propose a molecular graph generative model with a GNN as its core framework. This GNN backbone is proficient in learning invariant and equivariant molecular characteristics. Employing these features, the molecular graph generative model is capable of simultaneously learning and generating molecular graphs with atom-bond structures and precise atom positions. Our models undergo thorough experimental evaluations and comparisons with established methods, showcasing their superior performance in addressing diverse real-world challenges with various datasets.