Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks

J Chem Inf Model. 2020 Jan 27;60(1):47-55. doi: 10.1021/acs.jcim.9b00949. Epub 2019 Dec 24.

Abstract

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes; however, at present, it is cumbersome and cannot provide satisfactory results. In this study, we have developed a template-free self-corrected retrosynthesis predictor (SCROP) to predict retrosynthesis using transformer neural networks. In the method, the retrosynthesis planning was converted to a machine translation problem from the products to molecular linear notations of the reactants. By coupling with a neural network-based syntax corrector, our method achieved an accuracy of 59.0% on a standard benchmark data set, which outperformed other deep learning methods by >21% and template-based methods by >6%. More importantly, our method was 1.7 times more accurate than other state-of-the-art methods for compounds not appearing in the training set.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chemistry Techniques, Synthetic / methods*
  • Datasets as Topic
  • Neural Networks, Computer*