{
  "abstract": "Low-gap conjugated polymers are widely studied for optoelectronic applications, but their vast repeat-unit space makes exhaustive quantum-chemical screening impractical. We developed SizeResGraph, a directed-bond graph neural network with a bounded size-dependent readout, to rank thiophene-containing repeat units by their hydrogen-capped GFN2-xTB HOMO–LUMO gaps. The model learned from 9,905 labeled structures curated from 540,650 public records. Across 10 scaffold partitions and five training seeds, SizeResGraph matched Chemprop D-MPNN within a prespecified ±0.010 eV RMSE equivalence margin. An end-to-end run ranked 419,564 prospective structures in 500.9 s using one RTX 4090 and 16 CPU threads. Direct GFN2-xTB calculations confirmed strong enrichment of the low-gap tail, with Low 5% hit fractions of 88.6% for SizeResGraph and 81.8% for equal-budget Chemprop. In a prediction-independent systematic sample, SizeResGraph predictions showed strong rank agreement with B3LYP-D4/def2-SVP gaps (ρ = 0.836). SizeResGraph combined with targeted quantum-chemical verification therefore provides a scalable route from large repeat-unit libraries to tractable sets of low-gap candidates.",
  "abstract_shown": true,
  "affiliations": [
    "Guangdong Pharmaceutical University , , 280 Waihuan East Road, Higher Education Mega Center , ,"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Bowen Shi"
    },
    {
      "affs": [
        0
      ],
      "name": "Shuyan Zhang"
    },
    {
      "affs": [
        0
      ],
      "name": "Jiongzhou Wu"
    },
    {
      "affs": [
        0
      ],
      "name": "Jinghao Fang"
    },
    {
      "affs": [
        0
      ],
      "name": "Jin Yang",
      "orcid": "0000-0002-1654-5414"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9f54zmysnmt0c.bib",
  "cited_by": 0,
  "doi": "10.1021/acsomega.6c08651",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13718239/?tool=EBI",
  "id": "9f54zmysnmt0c",
  "issns": [
    "2470-1343"
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  "landing_url": "https://pubs.acs.org/acsodf/article/11/42/65604/5452212/SizeResGraph-Guided-GFN2-xTB-Screening-of-Low-Gap",
  "language": "eng",
  "licence": "CC-BY-NC-ND-4.0",
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  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
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      "2505|Machine Learning in Materials Science"
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  "pdf_url": "https://pubs.acs.org/doi/pdf/10.1021/acsomega.6c08651",
  "pmcid": "PMC13718239",
  "pmid": "42959713",
  "published": "2026-10-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/9f54zmysnmt0c.ris",
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      "source": "crossref",
      "url": "https://pubs.acs.org/acsodf/article/11/42/65604/5452212/SizeResGraph-Guided-GFN2-xTB-Screening-of-Low-Gap"
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    {
      "first_seen": "2026-10-31T00:20:37Z",
      "native_id": "PMC:PMC13718239",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13718239"
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    {
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      "url": "https://europepmc.org/article/MED/42959713"
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    {
      "first_seen": "2026-11-02T12:22:19Z",
      "native_id": "PMC13718239",
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      "url": "https://doi.org/10.1021/acsomega.6c08651"
    }
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  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Machine Learning in Materials Science",
      "subfield": "materials-polymers"
    }
  ],
  "title": "SizeResGraph-Guided GFN2-xTB Screening of Low-Gap Thiophene-Containing Polymer Repeat Units",
  "title_text": "SizeResGraph-Guided GFN2-xTB Screening of Low-Gap Thiophene-Containing Polymer Repeat Units",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:22:19Z",
  "url": "https://research.draconitic.com/paper/9f54zmysnmt0c",
  "venue": "ACS Omega",
  "versions": []
}