{
  "abstract": "Machine-learned exchange–correlation functionals promise accuracy beyond traditional forms, yet so far they trade interpretability for flexibility. Here we introduce DL-xDH26, a glass-box foundation model for density functional development on the fifth rung of Jacob’s ladder, with separate exchange and correlation expert towers, interpretable enhancement-factor and shift parameters relative to a physical base, and exact degree-one homogeneity. Trained exclusively on relative energies, it recovers atomic exchange and correlation energies and their quantum shell structure, and produces smooth, size-consistent dissociation curves without dispersion corrections, while reaching errors below 1 kcal/mol on the GMTKN55 and MGCDB84 benchmark suites. Lightweight fine-tuning then specializes the same backbone to cyclization reactions, distorted organic geometries, and organometallic reaction energetics while retaining its broad accuracy.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "name": "Sheng Bi"
    },
    {
      "name": "Shiqi Liu"
    },
    {
      "name": "Igor Ying Zhang",
      "orcid": "0000-0002-8703-1912"
    },
    {
      "name": "Xin Xu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/92a8b3acvh6p1.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008506/v1",
  "fulltext_url": null,
  "id": "92a8b3acvh6p1",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008506/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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7211931810",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008506/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-08",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/92a8b3acvh6p1.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008506",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008506/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "A glass-box foundation model for density functional theory",
  "title_text": "A glass-box foundation model for density functional theory",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/92a8b3acvh6p1",
  "venue": "ChemRxiv",
  "versions": []
}