报告题目：AI-Driven Catalyst Design: Our Recent Development in Chemical Theories and Applications
报 告 人：萧德泉 博士
报告时间：2025年7月14日（星期一）10:00~11:00
报告地点：新能源大楼315会议室
报告摘要：
Designing sustainable heterogenous catalysts is the key for developing chemical processes to convert lignin into value-added chemicals such as biofuels. However, catalyst design remains a grand challenge in computation or experiment, due to the vast numbers of possible variables (e.g., chemical compositions and particle size of catalytic domains) in the chemical space of catalytic structure. In this talk, we demonstrate an effective integrative approach of heterogenous catalyst design, guided by the inverse molecular design theory in the framework of tight-binding electronic structure theory [J. Phys. Chem. 123(46), 2019, 10019]. The inverse molecular design (IMD) theory aims at searching for optimum catalytic properties using deterministic optimization techniques along the hypersurface of catalysis-structure, and then mapping out the catalytic structures at the optimum points, leading to a very efficient way to accelerate catalyst design. By this approach, we designed a novel CuFeZn alloy catalyst for converting lignin into value-added chemicals via hydrogenation. By catalyst characterizations and reaction analysis in experiments, the designed catalyst was verified with significantly improved activity compared to the reference Cu catalyst. This degraded lignin products can be used for biofuel production via hydrodeoxygenation. Our results indicated that the inverse molecular design approach is a promising artificial intelligent solution to accelerate the search of optimum catalysts for converting lignin to value-added chemicals. In addition, we will explore the principle of designing dehydrogenation catalysts for H2production from lignin derived chemicals guided by the inverse molecular design approach.
报告人简介：
萧德泉博士于2009年在美国杜克大学获得理论与计算化学博士学位，于2009到2013年在耶鲁大学做博士后工作。他于2013年在纽黑文大学开始了助理教授的生涯，进行独立科研与教学工作，他于2024年获得终身制正教授职务。2019到2025年，他曾两次获得纽黑文大学的巴克曼主任特聘教授的荣誉。他曾经担任4年的美国宇航局康乃狄格州基金管理委员会的委员。现在是自然（Springer nature）出版社Discover Catalysis杂志的北美区主编。参与了美国和欧洲政府的多个科研基金的评审工作，也是多个学术权威杂志的审稿人。自2021年开始，他已经担任了4年的系主任工作。
萧德泉课主要从事研究原创性的关于“分子或者化合物设计”的化学理论，是“分子反向设计法”以及“该方法连用的AI驱动的分子设计方法”的开创者。他用这个理论方法来研发催化剂，高分子材料，和药物分子，并通过实验来验证他所设计的分子或者化合物。自2013年开始，他的课题组得到政府与企业各类资助科研项目合计金额540万美金，其中包括美国能源部，农业部，卫生部，自然资金等政府部门。与4家企业有药物分子开发的合作经验。同时与耶鲁大学教授合作的药物研发项目获得过康乃狄格州政府项目扶持。与安徽万朗有5年多的关于新材料设计的合作，期间该公司于2022年在上海上市。
萧德泉课题组共发表120篇科研论文。根据Google学者的统计，他的文章被引用8,845次，其中有54篇文章至少被引用54次以上。