Deep generative models for graphs have exhibited promising performance in ever-increasing domains such as design of molecules (i.e, graph of atoms) and structure prediction of proteins (i.e., graph of amino acids). Existing work typically focuses on static rather than dynamic graphs, which are actually very important in the applications such as protein folding, molecule reactions, and human mobility. Extending existing deep generative models from static to dynamic graphs is a challenging task, which requires to handle the factorization of static and dynamic characteristics as well as mutual interactions among node and edge patterns. Here, this paper proposes a novel framework of factorized deep generative models to achieve interpretable dynamic graph generation. Various generative models are proposed to characterize conditional independence among node, edge, static, and dynamic factors. Then, variational optimization strategies as well as dynamic graph decoders are proposed based on newly designed factorized variational autoencoders and recurrent graph deconvolutions. Extensive experiments on multiple datasets demonstrate the effectiveness of the proposed models.
翻译:在分子设计(如原子图)和蛋白质结构预测(如氨基酸图)等日益增长的领域,深基因模型表现出了有希望的性能,现有工作一般侧重于静态图而不是动态图,这些在蛋白折叠、分子反应和人类流动性等应用中实际上非常重要。将现有的深基因模型从静态图扩大到动态图是一项艰巨的任务,需要处理静态和动态特征的因子化以及节点和边缘模式之间的相互作用。本文提出了一个因素化深基因模型的新框架,以实现可解释的动态图生成。提出了各种基因模型,以说明节点、边缘、静态和动态因素之间的有条件独立性。随后,根据新设计的因子化变异自动调节器和经常图形变异器提出了变异优化战略和动态图解析器。关于多个数据集的广泛实验显示了拟议模型的有效性。