Presentation
Accelerating AI Co-Scientists with HPC Infrastructure
DescriptionWe present MOFAI, an agentic AI scientist coupled with high performance computing (HPC) resources for the generation and property prediction of metal-organic frameworks (MOFs). MOFAI exhibits autonomous agents to enable tool-calling of linker generation, MOF assembly, molecular dynamics simulation, and deep learning-based property prediction in asynchronous and distributed fashion. MOFAI demonstrates success in leveraging multi-node computation to progressively discover stable MOFs with high $CO_2$ adsorption by learning from past successful MOFs. This seamless fusion of agentic reasoning with HPC demonstrates a new paradigm for automated scientific discovery, where AI scientists dynamically coordinate computationally intensive, domain-specific tools.
Event Type
Research and ACM SRC Posters
TimeFriday, 21 November 20258:00am - 12:00pm CST
LocationSecond Floor Atrium
Archive
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