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