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    张良顺. 有机合成中化学反应的机器学习[J]. 功能高分子学报, 2021, 34(6): 562-569. doi: 10.14133/j.cnki.1008-9357.20210823002
    引用本文: 张良顺. 有机合成中化学反应的机器学习[J]. 功能高分子学报, 2021, 34(6): 562-569. doi: 10.14133/j.cnki.1008-9357.20210823002
    ZHANG Liangshun. Machine Learning on the Chemical Reaction of Organic Synthesis[J]. Journal of Functional Polymers, 2021, 34(6): 562-569. doi: 10.14133/j.cnki.1008-9357.20210823002
    Citation: ZHANG Liangshun. Machine Learning on the Chemical Reaction of Organic Synthesis[J]. Journal of Functional Polymers, 2021, 34(6): 562-569. doi: 10.14133/j.cnki.1008-9357.20210823002

    有机合成中化学反应的机器学习

    Machine Learning on the Chemical Reaction of Organic Synthesis

    • 摘要: 化学反应预测及合成路线设计是有机合成领域极具挑战性的问题之一。机器学习是近年来新兴的研究方法。针对有机小分子的化学合成,本文综述了机器学习方法在有机合成(包括化学反应数据的收集、化学反应的预测和合成路线的设计等)领域的进展。对于高度复杂的树脂分子,本文论述了基于机器学习合成路线亟待解决的问题,如数据的不完备和偏倚、缺乏规范化的表示、少样本的机器学习方法等。

       

      Abstract: It is a challenging task to predict the outcome of chemical reaction and design the route of synthetic planes in the field of organic synthesis. As a novel strategy, the machine-learning approach has extended to study the task of organic synthesis. Focusing on small organic molecules, this work reviews the progress of organic synthesis by virtue of machine-learning approach, including the dataset collection of chemical reaction, the prediction of chemical reaction and the route of synthetic plans. With respect to the molecules of resin with complicated architecture, this work also comments on the challenging issues for organic synthesis based on machine learning, such as the deficiency and bias of dataset, the ill-defined representation of molecular structures and the machine-learning approach with small dataset.

       

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