AIBullisharXiv – CS AI · 15h ago7/10
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AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations
AutoDFT is a closed-loop multi-agent framework that automates density functional theory (DFT) calculations by embedding LLM reasoning throughout the entire computational lifecycle, rather than just the planning phase. The system achieves 94.1% success on a 34-task benchmark and enables non-experts to obtain reliable computational chemistry results by dynamically adapting to failures and unexpected outcomes.
🧠 GPT-5