PolyJarvis autonomously runs polymer MD simulations from natural language input, producing density predictions within 0.1-4.8% and other properties consistent with expert simulations on four tested polymers.
TheRadonPy serverruns on the user’s workstation and exposes molecular construction, force field assignment, and analysis tools
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PolyJarvis: LLM Agent for Autonomous Polymer MD Simulations
PolyJarvis autonomously runs polymer MD simulations from natural language input, producing density predictions within 0.1-4.8% and other properties consistent with expert simulations on four tested polymers.