Graph Deconvolutional Generation

Abstract: Graph generation is an extremely important task, as graphs are found throughout different areas of science and engineering. In this work, we focus on the modern equivalent of the Erdos-Renyi random graph model: the graph variational autoencoder (GVAE). This model assumes edges and nodes are independent in order to generate entire graphs at a time using a multi-layer perceptron decoder. As a result of these assumptions, GVAE has difficulty matching the training distribution and relies on an expensive graph matching procedure. We improve this class of models by building a message passing neural network into GVAE's encoder and decoder. We demonstrate our model on the specific task of generating small organic molecules