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EAGER: An Agent Framework for Autonomous Scientific Simulations — NSF Award to University of Delaware (DE, $300,000)

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 r

Award titleEAGER: An Agent Framework for Autonomous Scientific Simulations
Award ID2620630
AwardeeUniversity of Delaware
CityNEWARK
StateDE
Amount obligated$300,000
Principal investigatorTao Li
ProgramChem Thry, Mdls & Cmptnl Mthds
Start date04/01/2026
AbstractTao 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
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