Summary
Tao Li of University of Delaware is supported by an award from the Chemical Theory, Models and Computational Methods program to develop an artificial intelligence (AI) agent framework for autonomous scientific simulations in computational chemistry and related fields. Although computational simulations play a central role in modern scientific discovery, mastering each computational package requires substantial domain knowledge, which remains a major bottleneck in modern research workflows. While large-language-model-based AI agents have been reported to automate computational simulations using
