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 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.