MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

In three linesMDForge is an LLM agent automating molecular dynamics (MD) pipeline design through code generation and multi-agent expert debate. On three SAMPL benchmarks, it matches human expert performance and discovers a novel CB[7] binder confirmed by wet-lab NMR as a high-affinity, picomolar ligand.

Summary generated by Claude — human-verified