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Multi-agentic AI framework for end-to-end atomistic simulations

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Year: 2025
Type: article
Abstract: Autonomous multi-agent AI system coordinates specialized agents to perform complex materials property calculations from natural language prompts.
Source: Digital Discovery
DOI: 10.1039/d5dd00435g
Authors: Aikaterini Vriza, Uma Kornu, Aditya Koneru, Henry Chan, Subramanian K. R. S. Sankaranarayanan
Institutions: Argonne National Laboratory, Center for Nanoscale Materials, University of Illinois Chicago, Argonne Leadership Computing Facility
Language: English

Topic: Machine Learning in Materials Science
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences

Open Access status: diamond

Funders: U.S. Department of Energy, National Energy Research Scientific Computing Center, Office of Science, Basic Energy Sciences, Argonne National Laboratory, Lawrence Berkeley National Laboratory
Awards: G102163711, G107546177, G1079818582, G1143651532, G122673668, G1286236842, G1286251239, G1313983767, G1664757510, G1677143136, G2287611682, G262962599, G2638771445, G30714459, G3075337988, G3083819904, G4158950854, G419881185, G426311843, G42916606, G4501827968, G4573907496, G498139845, G5076365615, G5387317844, G6089394659, G650090426, G6848031779, G6918803902, G7354628648, G7583137537, G8053029320, G969889393, G993149817
OpenAlex ID: W7111352005
FWCI: 1.687
Cites: 28
Cited by: 8
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