论文标题
部分可观测时空混沌系统的无模型预测
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
论文作者
论文摘要
逆转录合成是药物发现的主要任务。通过许多现有方法,它被称为生成图的问题。具体而言,这些方法首先识别反应中心,并相应地打破靶分子以产生合成子。反应物是通过顺序添加到合成图或直接添加适当的离开组来生成反应物。但是,两种策略都遭受了添加原子以来会导致长期的预测序列,从而增加了产生难度,同时添加离开组只能考虑训练集中的序列,从而导致泛化。在本文中,我们提出了一个新颖的端到端图生成模型,用于返回合成预测,该模型依次识别反应中心,生成合成子,并将基序添加到合成子中以生成反应物。由于化学有意义的基序比原子大,比离开组更小,因此与添加原子相比,与添加离开组相比,我们的方法的预测复杂性较低。基准数据集上的实验表明,所提出的模型显着胜过先前的最新算法。
Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to generate synthons. Reactants are generated by either adding atoms sequentially to synthon graphs or directly adding proper leaving groups. However, both two strategies suffer since adding atoms results in a long prediction sequence which increases generation difficulty, while adding leaving groups can only consider the ones in the training set which results in poor generalization. In this paper, we propose a novel end-to-end graph generation model for retrosynthesis prediction, which sequentially identifies the reaction center, generates the synthons, and adds motifs to the synthons to generate reactants. Since chemically meaningful motifs are bigger than atoms and smaller than leaving groups, our method enjoys lower prediction complexity than adding atoms and better generalization than adding leaving groups. Experiments on a benchmark dataset show that the proposed model significantly outperforms previous state-of-the-art algorithms.