报告题目

Autonomous AI Agents for Performing AI-Driven Computational Chemistry Simulations Online

报告人

Prof. Pavlo O. Dral

报告人单位

Xiamen University, Nicolaus Copernicus University in Toruń, Aitomistic

报告时间

2025年11月10日（星期一）09:30

报告地点

高新校区3号学科楼205会议室

主办单位

精准智能化学全国重点实验室

报告摘要

I will present our current progress towards autonomous computational chemistry simulations with AI agents using the wide range of machine learning and quantum chemical tools. Often, the simulations can finish not just without human intervention but also with high speed and accuracy due to the use of the robust machine learning-based approaches such as AIQM (often approaching coupled-cluster accuracy at a fraction of cost of DFT methods) and OMNI-P series methods (supporting training and prediction at multiple levels of theory and various electronic states). Supported simulations include structure optimization and thermochemistry, molecular dynamics, chemical reaction mechanisms exploration, and calculations of IR, Raman, and UV/vis spectra. Most of the developments are accessible in open-source MLatom (https://github.com/dralgroup/mlatom) and online at Aitomistic Hub (https://aitomistic.xyz, free basic use).

报告人简介

Pavlo O. Dral is a professor at Xiamen University in China and Nicolaus Copernicus University in Toruń, Poland, as well as a co-founder of Aitomistic. His research is focused on AI for computational chemistry, including autonomous simulations with AI agents, online computing platforms, and the development of the MLatom software ecosystem (downloaded over 100k times). Pavlo O. Dral is the author of ca. 100 publications and preprints, cited more than 7500 times (h-index 32), including publications in Nat. Comm., Adv. Sci., and Nat. Rev. Chem. He serves on the Editorial Boards of Machine Learning: Science and Technology, Artificial Intelligence Chemistry, and SciPost Chemistry. Pavlo O. Dral edited and co-authored the book Quantum Chemistry in the Age of Machine Learning. He was the gold medal winner of the 36th International Chemistry Olympiad, 2004, Kiel, Germany. Pavlo O. Dral was awarded an International Senior Scientist (2026) and an Outstanding Youth (Overseas, 2021) titles by the National Natural Science Foundation of China. More information is available on Dral’s group website dr-dral.com.