{
  "abstract": "A prediction residual has both magnitude and sign, yet materials-screening studies usually treat only its magnitude as informative. Here we show that residual sign localizes systematic underprediction of low-pressure carbon dioxide (CO2) adsorption to a compact, low-accessibility region of metalorganic-framework (MOF) descriptor space. We analyze 7,306 MOFs in a topology-held-out test set, keeping related framework topologies out of training. A one-sided 90% calibration defines the expected underprediction tail; critically, that tail is not distributed uniformly across materials space. Strong-underprediction incidence falls from 27.6% to 4.0% across accessible-volume-fraction quintiles and from 26.5% to 2.7% across accessible-surface-area quintiles, while rising from 4.2% to 24.7% with density. Individual discrepancies reach 6.35 mmol g−1. Literature-derived structural annotations of leading Mg-and Ca-containing cases motivate the testable hypothesis that global geometric descriptors can miss favorable first adsorption environments in compact frameworks; they do not establish a distinct microscopic adsorption mechanism. A calibrated lower-bound screen provides a separate practical corollary for conservative candidate prioritization. The central result is not the expected size of a positive-error tail, but its structured location in descriptor space. Retaining residual direction therefore provides a chemically interpretable diagnostic of model failure and identifies the next discriminating calculation or experiment.",
  "abstract_shown": true,
  "affiliations": [
    "Auckland Bioengineering Institute",
    "University of Auckland",
    "Lucy Cavendish College",
    "University of Cambridge",
    "School of Chemical Engineering, Faculty of Engineering",
    "University of Tehran"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Mohammadsadegh Salimian Rizi"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Angelo Di Bella"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Shayan Abaei",
      "orcid": "0009-0001-5794-0314"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Natalia Lydia Papadantonaki"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Mehrdad Asgari"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3a4g6pxke27x9.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010251/v1",
  "fulltext_url": null,
  "id": "3a4g6pxke27x9",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010251/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": "W7221534640",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-12",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/3a4g6pxke27x9.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15010251",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010251/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "Directional Prediction Errors Reveal Systematic Underprediction of Low-Pressure Carbon Dioxide Adsorption in Compact Metal–Organic Frameworks",
  "title_text": "Directional Prediction Errors Reveal Systematic Underprediction of Low-Pressure Carbon Dioxide Adsorption in Compact Metal–Organic Frameworks",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/3a4g6pxke27x9",
  "venue": "ChemRxiv",
  "versions": []
}