{
  "abstract": "In materials discovery, computational results generated for one application may retain value for deciding what to investigate next. Here we use a large language model to reinterpret archived adsorption calculations in the context of framework chemistry and pore structure across three metal–organic framework case studies. Xenon affinity directly guided Xe/Kr selection, while dilute-limit methane affinity transferred more effectively than finite-pressure uptake. We then asked whether archived results could suggest new applications without a predefined target. CO2 results prompted four separation directions, CO2/N2, CO2/CH4, C2H2/CO2, and C2H6/CO2, none of which was recovered when the same materials lacked the archived CO2 information. Nine of 15 CO2-informed material–application pairs ranked in the top quarter of corresponding classical screening distributions. Archived simulations can therefore guide what to investigate next, from selecting materials for a known target to opening a new application.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical and Biomolecular Engineering",
    "Korea Advanced Institute of Science and Technology"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Jihan Kim",
      "orcid": "0000-0002-3844-8789"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7z128bk47j2vt.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009527/v1",
  "fulltext_url": null,
  "id": "7z128bk47j2vt",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009527/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7214668940",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009527/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-28",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/7z128bk47j2vt.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009527",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009527/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "Reinterpreting Simulation Results for New Materials Applications with a Large Language Model",
  "title_text": "Reinterpreting Simulation Results for New Materials Applications with a Large Language Model",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/7z128bk47j2vt",
  "venue": "ChemRxiv",
  "versions": []
}