Application of graph neural network in computational heterogeneous catalysis

Abstract

Heterogeneous catalysis, as a key technology in modern chemical industries, plays a vital role in social progress and economic development. However, its complex reaction process poses challenges to theoretical research. Graph neural networks (GNNs) are gradually becoming a key tool in this field as they can intrinsically learn atomic representation and consider connection relationship, making them naturally applicable to atomic and molecular systems. This article introduces the basic principles, current network architectures, and datasets of GNNs and reviews the application of GNN in heterogeneous catalysis from accelerating the materials screening and exploring the potential energy surface. In the end, we summarize the main challenges and potential application prospects of GNNs in future research endeavors.