SOURCE-LINKED INTELLIGENCE
Agentic programs: an emerging form of scientific software in computational materials science
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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Evidence & attribution
- arXiv · AI, language, vision and robotics · 2026-09-01T06:45:03.000Z
First collected: 2026-09-21T06:11:57.537Z. This is not the publication date.