The Rise of Machine Learning in Polymer Discovery
The Rise of Machine Learning in Polymer Discovery
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DOI：
10.1002/aisy.202200243
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发表时间：
2023-01
影响因子：
7.4
通讯作者：
Cheng Yan;Guoqiang Li
中科院分区：
文献类型：
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作者：
Cheng Yan;Guoqiang Li
近几十年来，随着计算能力和算法的快速发展，机器学习（ML）在新聚合物发现中展现出巨大的潜力。本文介绍了ML的发展历史，总结了ML加速聚合物发现的基本过程。接下来，回顾了这个过程中的四个步骤，即数据集选择，指纹识别，ML框架和新聚合物生成。最后，提出了ML加速聚合物发现面临的主要挑战，并对ML加速聚合物发现的发展前景进行了展望。希望本文的研究能为初入这一领域的人提供一个有用的工具，并加深已经从事这一领域工作的人对这一领域的了解。
In the recent decades, with rapid development in computing power and algorithms, machine learning (ML) has exhibited its enormous potential in new polymer discovery. Herein, the history of ML is described and the basic process of ML accelerated polymer discovery is summarized. Next, the four steps in this process are reviewed, that is, dataset selection, fingerprinting, ML framework, and new polymer generation. Finally, a couple of main challenges for ML accelerated polymer discovery is presented and the outlooks in this field are prospected. It is expected that this review can service as a useful tool for the people who just step into this field and deepen the understanding for the people who are already in this field.