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.CL2025
LLMs-Powered Accurate Extraction, Querying and Intelligent Management of Literature derived 2D Materials Data
Lijun Shang, Yadong Yu, Wenqiang Kang +7
Two-dimensional (2D) materials have showed widespread applications in energy storage and conversion owning to their unique physicochemical, and electronic properties. Most of the v…