Agents
Agentic programs: an emerging form of scientific software in computational materials science
arXiv:2609.00795v1 Announce Type: cross Abstract: Computational materials science has traditionally delegated algorithmic tasks to computers while leaving scientific judgments to humans. We argue that
arXiv:2609.00795v1 Announce Type: cross 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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Source: arXiv cs.AI | 2026-09-02