The Rise of Machine Learning in Polymer Discovery

卷:5

Review

关键词: GLASS-TRANSITION TEMPERATURES;    NEURAL-NETWORK;    CHEMICAL LANGUAGE;    LINE NOTATION;    DESIGN;    PREDICTION;    OPTIMIZATION;    ALGORITHM;    MODELS;    SMILES;   

DOI  :  10.1002/aisy.202200243

来源: SCIE

【 摘 要 】

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.