2 papers
cs.AI2026
Agent-MD: Selective LLM Intervention with Event-Driven Escalation for Stateful GCMC--MD Campaigns
Yijie Wang, Zhen-Yu Yin, Zhenheng Tang +1
Long-running molecular simulation campaigns require repeated continuation from saved states, provenance-aware progression, adaptive assessment, and occasional interpretation of wor…
cond-mat.mtrl-sci2026
Unveiling the Role of Friction in Coarse-Grained Clay: A Hybrid Framework Integrating Long-Range Interactions and Granular Contact Mechanics
Wang-Qi Xu, Yijie Wang, Zhen-Yu Yin
Given the predominant role of inter-particle physicochemical forces in governing clay behavior, researchers have increasingly utilized coarse-grained molecular dynamics (CGMD) simu…