AI RESEARCH
PolyJarvis: LLM Agent for Autonomous Polymer MD Simulations
arXiv CS.CL
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ArXi:2604.02537v1 Announce Type: new All-atom molecular dynamics (MD) simulations can predict polymer properties from molecular structure, yet their execution requires specialized expertise in force field selection, system construction, equilibration, and property extraction. We present PolyJarvis, an agent that couples a large language model (LLM) with the RadonPy simulation platform through Model Context Protocol (MCP) servers, enabling end-to-end polymer property prediction from natural language input.