Agent-MD: Selective LLM Intervention with Event-Driven Escalation for Stateful GCMC--MD Campaigns

arXiv:2608.07637 · cs.AI, cond-mat.mtrl-sci · Submitted 2026-08-07 · Read on arXiv

Yijie Wang, Zhen-Yu Yin, Zhenheng Tang, Xiaowen Chu

cs.AI, cond-mat.mtrl-sci

Submitted: 2026-08-07

Updated: 2026-08-11

Comments: 7 figures, 2 tables

Code: https://github.com/yj-wang14/Agent-MD

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Provenance — 30× in this paper · explained in 5 episodes
• Composition — 13× in this paper · explained in 2 episodes
• Large Language Model (LLM) — 3× in this paper · explained in 3 episodes
• Accuracy — 2× in this paper · explained in 1 episode
• Consistency — 2× in this paper · explained in 3 episodes
• Hysteresis — 2× in this paper · explained in 3 episodes
• AI Agents — 1× in this paper · explained in 2 episodes
• Artificial Intelligence (AI) — 1× in this paper · explained in 2 episodes
• Data Provenance — 1× in this paper · explained in 3 episodes
• Molecular Dynamics (MD) Simulations — 1× in this paper · explained in 2 episodes

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