Author

K. Vaccaro

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Preprint Jul 2026

MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows

MDArena is introduced, a benchmark of 50 containerized tasks drawn from active biomolecular simulation projects, spanning 29 molecular systems and 14 broad research protocols, including trajectory analysis, complex system preparation, free-energy protocols, and enhanced sampling, indicating that agents frequently make...

N. M. Anand, W. Hsu, K. Vaccaro et al. · 1 citation