Graph networks for molecular design

Deep learning methods applied to chemistry can be used to accelerate the discovery of new molecules. This work introduces GraphINVENT, a platform developed for graph-based molecular design using graph neural networks (GNNs). GraphINVENT uses a tiered deep neural network architecture to probabilistically generate new molecules a single bond at a time. All models implemented in GraphINVENT can quickly learn to build molecules resembling the training set molecules without any explicit programming of chemical rules. The models have been benchmarked using the MOSES distribution-based metrics, showing how GraphINVENT models compare well with state-of-the-art generative models. This work compares six different GNN-based generative models in GraphINVENT, and shows that ultimately the gated-graph neural network performs best against the metrics considered here

A Systematic Survey on Deep Generative Models for Graph Generation

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the distributions of given graphs and generating more novel graphs. Owing to its wide range of applications, generative models for graphs have a rich history, which, however, are traditionally hand-crafted and only capable of modeling a few statistical properties of graphs. Recent advances in deep generative models for graph generation is an important step towards improving the fidelity of generated graphs and paves the way for new kinds of applications. This article provides an extensive overview of the literature in the field of deep generative models for the graph generation. Firstly, the formal definition of deep generative models for the graph generation as well as preliminary knowledge is provided. Secondly, two taxonomies of deep generative models for unconditional, and conditional graph generation respectively are proposed; the existing works of each are compared and analyzed. After that, an overview of the evaluation metrics in this specific domain is provided. Finally, the applications that deep graph generation enables are summarized and five promising future research directions are highlighted