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arXiv · 2609.00795

Agentic programs: an emerging form of scientific software in computational materials science

Yunsung Lim·Haekwan Jeon·Jaesun Kim·Jisu Kim·Seungwu Han
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Abstract

Computational materials science has traditionally delegated algorithmic tasks to computers while leaving scientific judgments to humans. We argue that recent LLM-based agent harnesses enable an emerging form of scientific software, agentic programs, that combine deterministic algorithms with bounded LLM-based judgment, task-specific verification, episodic maturation, and complete delegation in production. We illustrate this concept with DeMARS, an agentic program for constructing atomistic models from experimentally measured disordered crystal structures.

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Yunsung Lim, Haekwan Jeon, Jaesun Kim, Jisu Kim, Seungwu Han. 2026-09-01. Agentic programs: an emerging form of scientific software in computational materials science. https://arxiv.org/abs/2609.00795

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