论文标题
GraphAF:一种基于流动的自回旋模型,用于分子图生成
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation
论文作者
论文摘要
分子图生成是药物发现的基本问题,并且一直在吸引日益增长的关注。该问题具有挑战性,因为它不仅需要产生化学有效的分子结构,而且还需要在此期间优化其化学性能。受到深层生成模型的最新进展的启发,在本文中,我们提出了一个基于流动的自动回归模型,用于GraphAf。 GraphAF结合了自回旋和基于流的方法和享受的优势:(1)高模型灵活性以进行数据密度估计; (2)有效的训练并行计算; (3)迭代抽样过程,该过程允许利用化学域知识进行价值检查。实验结果表明,即使没有化学知识规则和具有化学规则的100%有效分子,GraphAF也能够产生68%的化学有效分子。 GraphAF的训练过程比现有的最新方法GCPN快两倍。在通过增强学习进行了微调以实现目标定向属性优化的模型之后,GraphAF在化学属性优化和受约束属性优化方面实现了最新的性能。
Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep generative models, in this paper we propose a flow-based autoregressive model for graph generation called GraphAF. GraphAF combines the advantages of both autoregressive and flow-based approaches and enjoys: (1) high model flexibility for data density estimation; (2) efficient parallel computation for training; (3) an iterative sampling process, which allows leveraging chemical domain knowledge for valency checking. Experimental results show that GraphAF is able to generate 68% chemically valid molecules even without chemical knowledge rules and 100% valid molecules with chemical rules. The training process of GraphAF is two times faster than the existing state-of-the-art approach GCPN. After fine-tuning the model for goal-directed property optimization with reinforcement learning, GraphAF achieves state-of-the-art performance on both chemical property optimization and constrained property optimization.