Effective Entry-Wise Flow for Molecule Generation

Qifan Zhang, Junjie Yao, Yuquan Yang, Yizhou Shi, Wei Gao, Xiaoling Wang

Abstract: Molecule generation is a critical process in the fields of drug discovery and materials science. Recently, generative models based on normalizing flows have demonstrated significant potential in this domain. These models are particularly suited for handling the symmetrical and complex chemical structures often encountered in molecular datasets. Despite their promising nature, normalizing flow-based models for molecule generation face considerable challenges. The complexity of molecule representation, the rigorous demands of optimization, and the scarcity of training labels in molecular datasets contribute to these difficulties. Additionally, adequately and comprehensively learning the distribution of molecular datasets remains a formidable task. In this paper, we delve into the intricate entry-wise modules in vanilla flows, introducing an effective variation of flow-based models. Our proposed approach innovatively encapsulates affine coupling transformations within normalizing flows. Furthermore, we deconstruct existing invertible flow models, integrating them with newly developed entry-wise transformations. Our experimental studies demonstrate that these proposed entry-wise modules, when incorporated into standard flow-based models, surpass other generative models in performance on various representative datasets and generation tasks. Notably, in the context of low-resourced molecular graph generation, our model achieves remarkable performance compared to its counterparts.

External IDs:dblp:conf/icde/ZhangYYSGW24