MDForge uses an LLM agent with multi-agent debate to densify sparse simulator feedback for automatic MD pipeline design, matching human experts on SAMPL benchmarks and identifying a lab-confirmed picomolar CB[7] binder.
Yilun Du, Shuang Li, Antonio Torralba, Joshua B
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MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback
MDForge uses an LLM agent with multi-agent debate to densify sparse simulator feedback for automatic MD pipeline design, matching human experts on SAMPL benchmarks and identifying a lab-confirmed picomolar CB[7] binder.