机器化学家的挑战和机遇

Challenges and opportunities of machine chemists

本文总结了国家自然科学基金委资助下,中国科学技术大学线上举办的“机器科学家青年论坛”战略研讨会的学术交流内容和研讨成果.本文主要聚焦在机器科学家领域的一个重要分支——机器化学家.首先介绍了国内外机器化学家领域的最新研究进展,即从硬件设施、智能化程度、实验能力等多层面进行了对比;接着探讨了机器化学家领域的未来发展趋势,提出5个层级的发展模式;最后,说明了机器化学家领域未来面临的一些重要挑战和机遇,即需构筑精准数据平台,设计针对自然科学的描述符和AI算法,以及构建统一的机器指令集、模板和模型库.此外,还凝练了机器化学家领域拟解决的重大关键科学问题,提出了加强学科发展布局的战略性资助建议.

This paper has summarized the main academic communications from the forum titled as“Young Forum of Robotic AI Chemist”which was granted by National Natural Science Foundation of China(NSFC)and held in Hefei in 2022.This strategy seminar mainly focused on an important branch of the field of robotic AI scientists-robotic AI chemists.Firstly,the latest research progress in the field of robotic AI chemists is introduced,which involves hardware facilities,intelligent degree and experimental ability.Secondly,the development trend of robotic AI chemists is discussed,and five possible levels of developing models are proposed.Finally,some important challenges and opportunities faced by this field are proposed,which mainly contains the need to build accurate data platforms,the need to design descriptors and AI algorithms for natural science,and the need to build unified machine instruction sets,templates and model libraries.At the same time,this paper also summarizes the key scientific problems to be solved in this filed,and some strategic suggestions for strengthening the support of NSFC are proposed.