{
  "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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.00795",
  "author_total": 5,
  "authors": [
    {
      "name": "Yunsung Lim"
    },
    {
      "name": "Haekwan Jeon"
    },
    {
      "name": "Jaesun Kim"
    },
    {
      "name": "Jisu Kim"
    },
    {
      "name": "Seungwu Han"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/a3h09hb5jnb97.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.00795",
  "fulltext_url": null,
  "id": "a3h09hb5jnb97",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.00795",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "cs.AI"
    ],
    [
      "openalex",
      "2505|Machine Learning in Materials Science"
    ]
  ],
  "openalex": "W7206199170",
  "pdf_url": "https://arxiv.org/pdf/2609.00795",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/a3h09hb5jnb97.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:00Z",
      "native_id": "2609.00795",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.00795"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Agentic programs: an emerging form of scientific software in computational materials science",
  "title_text": "Agentic programs: an emerging form of scientific software in computational materials science",
  "type": "preprint",
  "updated_at": "2026-10-30T12:18:00Z",
  "url": "https://research.draconitic.com/paper/a3h09hb5jnb97",
  "venue": "arXiv",
  "versions": []
}