MDGYM: Benchmarking AI Agents on Molecular Simulations
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 introduce MDGYM, a benchmark of 169 expert-curated MD simulations spanning LAMMPS and GROMACS, two widely used MD packages, across three increasing difficulty levels. We ev...
| Authors | Vinay Kumar, Satyendra Rajput, Mausam et al. |
|---|---|
| Primary category | cs.AI |
| Published | 9 May 2026 |
| Last updated at source | 9 May 2026 |
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