GENIUS is an agentic AI framework that automates generation, validation, and repair of Quantum ESPRESSO DFT input files, succeeding on ~80% of 295 benchmarks with 76% autonomous repairs and lower cost than LLM-only baselines.
The fundamental principles of reproducibility.Philosophical Transactions of the Royal Society A, 379(2197):20200210, 2021
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GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
GENIUS is an agentic AI framework that automates generation, validation, and repair of Quantum ESPRESSO DFT input files, succeeding on ~80% of 295 benchmarks with 76% autonomous repairs and lower cost than LLM-only baselines.