GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
Fuente:
arXiv
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| Main Authors: | Soleymanibrojeni, Mohammad, Aydin, Roland, Guedes-Sobrinho, Diego, Dias, Alexandre C., Piotrowski, Maurício J., Wenzel, Wolfgang, Rêgo, Celso Ricardo Caldeira |
|---|---|
| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | |
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