CS Peer Talks

A Graph to Graphs Framework for Retrosynthesis Prediction

  • Chence Shi, Turing Class
  • Time: 2020-04-29 17:00
  • Host: PKU Turing Class Research Committee
  • Venue: Online Talk


A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computationally expensive and also suffer from the problem of coverage. In this talk, we will first give a brief introduction to computer-aided drug discovery. We will then present a novel template-free approach for retrosynthesis prediction called G2Gs. G2Gs formulates the problem as a graph to graphs translation task and transforms a target molecular graph into a set of reactant molecular graphs. G2Gs achieves the state-of-the-art performance and does not require any domain knowledge.