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cond-mat.mtrl-sci2026
Agentic programs: an emerging form of scientific software in computational materials science
Yunsung Lim, Haekwan Jeon, Jaesun Kim +2
Computational materials science has traditionally delegated algorithmic tasks to computers while leaving scientific judgments to humans. We argue that recent LLM-based agent harnes…
cond-mat.mtrl-sci2026
An Extensible Agentic Framework for Expert-Level Automation of Atomistic Simulations
Yutack Park, Yeonwoo Chung, Jinmu You +3
Traditionally, atomistic simulation has been constrained by the computational scaling limits of ab initio methods and the parameterization overhead of empirical force fields. The r…