2 papers
cs.CE2026
MDAgent2: Large Language Model for Code Generation and Knowledge Q&A in Molecular Dynamics
Zhuofan Shi, Hubao A, Yufei Shao +8
Molecular dynamics (MD) simulations are essential for understanding atomic-scale behaviors in materials science, yet writing LAMMPS scripts remains highly specialized and time-cons…
cs.AI2026
M3-BENCH: Process-Aware Evaluation of LLM Agents' Social Behaviors in Mixed-Motive Games
Sixiong Xie, Zhuofan Shi, Haiyang Shen +2
Existing benchmarks for LLM agents' social behavior typically focus on a single capability dimension and evaluate only behavioral outcomes, overlooking process signals from reasoni…