Building foundation of polymer informatics: ensemble of generators and virtual libraries of diverse functional polymers

2022年，在材料信息学一体机平台XenonPy下，研制了多种类型的聚合物发生器。(1)成功地训练了21类聚合物的基于语言模型的生成器NGram；(2)开发了基于反应的聚合物候选生成器；(3)将实现基于规则的虚拟合成的聚合物生成器。在聚合物产生器资料库不断扩充的基础上，我们的聚合物信息学的应用已经在新的液晶聚合物的设计上进行了测试。发现了五种新的液晶聚合物。其中一种还表现出相对较高的导热系数，显示出可用于工业测试的潜力。我们的成果目前正在为出版做准备。今年的研究成果已经在世界各地发表了七次演讲，明年还会有更多的演讲。此外，我们XenonPy平台的发展也促进了与工业公司的新合作机会。最后但并非最不重要的一点是，我们的工作已经成为另一个聚合物信息学项目RadonPy的基础，该项目旨在产生最大的聚合物开放计算数据库。

In 2022, multiple types of polymer generators have been prepared under the all-in-one materials informatics platform, XenonPy. (1) language-model-based generators, NGrams, for 21 classes of polymers have been successfully trained; (2) reaction-based polymer candidate generator has been developed; (3) polymer generator based on rule-based virtual synthesis is going to be implemented. On top of the on-going expansion of the polymer generator library, application of our polymer informatics has been test on the design of new liquid crystalline polymers. Five new liquid crystalline polymers have been discovered. One of them further demonstrated a relatively high thermal conductivity, showing potential to be tested for industrial use. Our results are currently under preparation for publications. Seven presentations have been given around the world for this year's research achievement, and more will be given in the following year. Also, the development of our XenonPy platform has motivated new collaboration opportunities with the industrial companies. Last but not least, our work has been served as a foundation for another polymer informatics project, called RadonPy, which aims at producing the largest open calculation database for polymers.