GNN-Retro: Retrosynthetic Planning with Graph Neural Networks

Peng Han, Peilin Zhao, Chan Lu, Junzhou Huang, Jiaxiang Wu, Shuo Shang, Bin Yao, Xiangliang Zhang

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Retrosynthetic planning plays an important role in the field of organic chemistry, which could generate a synthetic route for the target product. The synthetic route is a series of reactions which are started from the available molecules. The most challenging problem in the generation of the synthetic route is the large search space of the candidate reactions. Estimating the cost of candidate reactions has been proved effectively to prune the search space, which could achieve a higher accuracy with the same search iteration. And the estimation of one reaction is comprised of the estimations of all its reactants. So, how to estimate the cost of these reactants will directly influence the quality of results. To get a better performance, we propose a new framework, named GNN-Retro, for retrosynthetic planning problem by combining graph neural networks(GNN) and the latest search algorithm. The structure of GNN in our framework could incorporate the information of neighboring molecules, which will improve the estimation accuracy of our framework. The experiments on the USPTO dataset show that our framework could outperform the state-of-the-art methods with a large margin under the same settings.
Original languageEnglish (US)
Title of host publicationProceedings of the AAAI Conference on Artificial Intelligence
PublisherAssociation for the Advancement of Artificial Intelligence (AAAI)
Pages4014-4021
Number of pages8
DOIs
StatePublished - Jun 28 2022

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