报告题目 | Where Al Meets Chemistry: Innovating Energy Materials and Catalysts for a Sustainable Future |
报告人 | 王翕君 博士 |
报告人单位 | Department of Chemical & Biological Engineering, Northwestern University |
报告时间 | 2024年9月18日 (星期三) 下午14:00 |
报告地点 | 物质科研B楼1301会议室 |
主办单位 | 精准智能化学重点实验室 |
报告摘要 | As global energy demands increase and environmental challenges intensify, the need forsustainable solutions becomes increasingly urgent. Innovation in energy materials and catalysis plays a critical role in meeting these challenges. However, conventional material design strategies, often relying on trial-and-error or heuristic methods, are inefficient and suboptimal. Recent advances in computational modeling, data science, and Al are transforming material research, with quantum chemistry-particularly density functional theory (DFT)-and machine learning (ML) playing central roles in this innovation. This new research paradigm offers deeper insights into structure-property relationships, automating material screening, and addressing the accuracy-efficiency trade-off that limits traditional computational chemistry methods. In this context, my work focuses on three key aspects: 1) Bridging Ml and chemical Knowledge: Advanced descriptor engineering for interpretable and quantitative predictions of molecular interactions with catalytic surfaces, 2) ML-Powered High-Throughput Screening: Accelerating rapid and precise material discovery. 3) Developing a ML Potential-Driven Sorption-Relaxation Method for Modeling H2O Uptake in Flexible Metal-Organic Frameworks (MOFs). These efforts promote the integration of ML with chemistry, materials science, and energy research, paving the way for innovative solutions to ensure a sustainable future. |
报告人简介 | 王翕君博士，美国西北大学助理研究员，中国科学技术大学与美国加州大学圣塔芭芭拉分校联合培养博士。长期从事理论化学和机器学习在多个能源与环境交叉领域的应用研究，如光、电催化，纳米材料，化学链等。已在Science、J. Am. Chem. Soc.、Energy Environ. Sci.、Nat. Commun.等顶尖学术期刊发表论文70余篇，获他引4300余次，H指数32。受邀担任AI Chemistry和Nanomaterials客座编辑，J. Am. Chem. Soc.、Phys. Rev. Lett.、Nat. Commun.等42家主流期刊审稿人。获美国西北大学国际纳米技术研究所杰出研究员奖、Publons全球顶级审稿专家奖。 |
