AI RESEARCH
MDGYM: Benchmarking AI Agents on Molecular Simulations
arXiv CS.AI
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ArXi:2605.08941v1 Announce Type: new The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to stress-test this claim; it requires translating physical intuition into syntactically and semantically correct input scripts, reasoning about initial and boundary conditions, diagnosing numerically unstable trajectories, and interpreting outputs against known physical behavior and laws. We.