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.

本研究提出了一种基于流的图生成模型 MoFlow，它具有准确和可追踪的似然训练、高效的一次嵌入和生成、化学有效性保证、对训练数据的 100% 重构以及较好的泛化能力，而且该模型在分子图生成、性质优化和受约束性质优化等四项任务中均表现最新的性能。