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

MolGAN: An implicit generative model for small molecular graphs

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in the discrete and vast space of chemical structures. We introduce MolGAN, an implicit, likelihood-free generative model for small molecular graphs that circumvents the need for expensive graph matching procedures or node ordering heuristics of previous likelihood-based methods. Our method adapts generative adversarial networks (GANs) to operate directly on graph-structured data. We combine our approach with a reinforcement learning objective to encourage the generation of molecules with specific desired chemical properties. In experiments on the QM9 chemical database, we demonstrate that our model is capable of generating close to 100% valid compounds. MolGAN compares favorably both to recent proposals that use string-based (SMILES) representations of molecules and to a likelihood-based method that directly generates graphs, albeit being susceptible to mode collapse.Comment: 11 pages, 3 figures, 3 table

MoFlow: An Invertible Flow Model for Generating Molecular Graphs

Generating molecular graphs with desired chemical properties driven by deep graph generative models provides a very promising way to accelerate drug discovery process. Such graph generative models usually consist of two steps: learning latent representations and generation of molecular graphs. However, to generate novel and chemically-valid molecular graphs from latent representations is very challenging because of the chemical constraints and combinatorial complexity of molecular graphs. In this paper, we propose MoFlow, a flow-based graph generative model to learn invertible mappings between molecular graphs and their latent representations. To generate molecular graphs, our MoFlow first generates bonds (edges) through a Glow based model, then generates atoms (nodes) given bonds by a novel graph conditional flow, and finally assembles them into a chemically valid molecular graph with a posthoc validity correction. Our MoFlow has merits including exact and tractable likelihood training, efficient one-pass embedding and generation, chemical validity guarantees, 100\% reconstruction of training data, and good generalization ability. We validate our model by four tasks: molecular graph generation and reconstruction, visualization of the continuous latent space, property optimization, and constrained property optimization. Our MoFlow achieves state-of-the-art performance, which implies its potential efficiency and effectiveness to explore large chemical space for drug discovery

Keeping it Simple: Language Models can learn Complex Molecular Distributions

Deep generative models of molecules have grown immensely in popularity, trained on relevant datasets, these models are used to search through chemical space. The downstream utility of generative models for the inverse design of novel functional compounds depends on their ability to learn a training distribution of molecules. The most simple example is a language model that takes the form of a recurrent neural network and generates molecules using a string representation. More sophisticated are graph generative models, which sequentially construct molecular graphs and typically achieve state of the art results. However, recent work has shown that language models are more capable than once thought, particularly in the low data regime. In this work, we investigate the capacity of simple language models to learn distributions of molecules. For this purpose, we introduce several challenging generative modeling tasks by compiling especially complex distributions of molecules. On each task, we evaluate the ability of language models as compared with two widely used graph generative models. The results demonstrate that language models are powerful generative models, capable of adeptly learning complex molecular distributions -- and yield better performance than the graph models. Language models can accurately generate: distributions of the highest scoring penalized LogP molecules in ZINC15, multi-modal molecular distributions as well as the largest molecules in PubChem

A hierarchy of recurrent networks for speech recognition

Generative models for sequential data based on directed graphs of Restricted Boltzmann Machines (RBMs) are able to accurately model high dimensional sequences as recently shown. In these models, temporal dependencies in the input are discovered by either buffering previous visible variables or by recurrent connections of the hidden variables. Here we propose a modification of these models, the Temporal Reservoir Machine (TRM). It utilizes a recurrent artificial neural network (ANN) for integrating information from the input over time. This information is then fed into a RBM at each time step. To avoid difficulties of recurrent network learning, the ANN remains untrained and hence can be thought of as a random feature extractor. Using the architecture of multi-layer RBMs (Deep Belief Networks), the TRMs can be used as a building block for complex hierarchical models. This approach unifies RBM-based approaches for sequential data modeling and the Echo State Network, a powerful approach for black-box system identification. The TRM is tested on a spoken digits task under noisy conditions, and competitive performances compared to previous models are observed