Molecular Attributes Transfer from Non-Parallel Data

30 Nov 2021  ·  Shuangjia Zheng, Ying Song, Zhang Pan, Chengtao Li, Le Song, Yuedong Yang ·

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.

PDF Abstract
No code implementations yet. Submit your code now


  Add Datasets introduced or used in this paper

Results from the Paper

  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.


No methods listed for this paper. Add relevant methods here