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

arXiv:2609.00795 · cond-mat.mtrl-sci, cs.AI · Submitted 2026-09-01 · Read on arXiv

cond-mat.mtrl-sci, cs.AI

Submitted: 2026-09-01

Updated: 2026-09-01

Comments: 8 pages, 3 figures

Code: https://github.com/openai/codex

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Verification — 13× in this paper · explained in 2 episodes
• Failure Modes — 3× in this paper · explained in 3 episodes
• Fidelity — 2× in this paper · explained in 2 episodes
• Ab Initio — 1× in this paper · explained in 1 episode
• Adam — 1× in this paper · explained in 2 episodes
• Agent Harness — 1× in this paper · explained in 2 episodes
• Agentic AI — 1× in this paper · explained in 1 episode
• Agentic Coding — 1× in this paper · explained in 1 episode
• Agentic Framework — 1× in this paper · explained in 6 episodes
• Benchmarking — 1× in this paper · explained in 3 episodes
• Consistency — 1× in this paper · explained in 3 episodes
• Distillation — 1× in this paper · explained in 2 episodes
• Hallucination — 1× in this paper · explained in 3 episodes
• Human-in-the-Loop — 1× in this paper · explained in 3 episodes
• Knowledge Distillation — 1× in this paper · explained in 11 episodes
• Physical Constraints — 1× in this paper · explained in 7 episodes

Sources

• CASCADE: Cumulative Agentic Skill Creation through Autonomous Development and Evolution
• Accelerating scientific discovery with Co-Scientist
• Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials
• A Robust Agentic Framework for Expert-Level Automation of Atomistic Simulations
• Harnessing AtomisticSkills for Agentic Atomistic Research

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