2021/11/30 by Shuangjia Zheng, Ying Song, Zheng, Shuangjia +9
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
paper · pdf · doi:10.48550/arxiv.2111.15146
openalex publication_date 2021/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Optimizing chemical molecules for desired properties lies at the core of drug development. Despite initial successes made by deep generative models and reinforcement learning methods, these methods were mostly limited by the requirement of predefined attribute functions or parallel data with manually pre-compiled pairs of original and optimized molecules. In this paper, for the first time, we formulate molecular optimization as a style transfer problem and present a novel generative model that could automatically learn internal differences between two groups of non-parallel data through adversarial training strategies. Our model further enables both preservation of molecular contents and optimization of molecular properties through combining auxiliary guided-variational autoencoders and generative flow techniques. Experiments on two molecular optimization tasks, toxicity modification and synthesizability improvement, demonstrate that our model significantly outperforms several state-of-the-art methods.