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 paper, we propose a novel
template-free approach called G2Gs by transforming a target molecular graph
into a set of reactant molecular graphs. G2Gs first splits the target molecular
graph into a set of synthons by identifying the reaction centers, and then
translates the synthons to the final reactant graphs via a variational graph
translation framework. Experimental results show that G2Gs significantly
outperforms existing template-free approaches by up to 63% in terms of the
top-1 accuracy and achieves a performance close to that of state-of-the-art
template based approaches, but does not require domain knowledge and is much
more scalable.

本文提出了一种基于分子图转换的无模板逆合成预测方法 G2Gs，可以将一个目标分子图转化为一组反应物分子图，通过识别反应中心将目标分子图分解为一组合成子，再通过图形翻译技术将它们转化为反应物图。实验结果表明，G2Gs 的表现接近于最先进的基于模板的方法，且不需要领域知识且更加可扩展。