{
  "abstract": "We extend the weighted-views molecular featurization framework (d’Avezac, Botts, Mohlenkamp, and Zunger, 2011) by enriching it with single-atom properties and Coulomb pair information. We use these enriched views within a machine-learning architecture incorporating shared Transformers whose attention scores directly incorporate Coulomb interactions, weighted aggregation of view outputs, and a final prediction neural network. We demonstrate performance competitive with the state-of-the-art on the QM7 atomization energy benchmark (regression), ranking enantiomers by their docking scores (trained as regression, tested by ranking), lipophilicity (regression), and blood–brain barrier penetration (classification).",
  "abstract_shown": true,
  "affiliations": [
    "Ohio University , , , ,"
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  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Muhammad Shahzeb Ali",
      "orcid": "0009-0003-7722-001X"
    },
    {
      "affs": [
        0
      ],
      "name": "Martin J. Mohlenkamp",
      "orcid": "0000-0003-1268-7754"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3w1sxvdxrmjjs.bib",
  "cited_by": 5,
  "doi": "10.1021/acsomega.6c06094",
  "fulltext_url": null,
  "id": "3w1sxvdxrmjjs",
  "issns": [
    "2470-1343"
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  "landing_url": "https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c06094/5453173/Weighted-Views-Representation-with-Multi-Head",
  "language": "en",
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1703|Computational Drug Discovery Methods"
    ],
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      "openalex",
      "3002|Computational Drug Discovery Methods"
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  "openalex": "W7161597050",
  "pdf_url": "https://pubs.acs.org/doi/pdf/10.1021/acsomega.6c06094",
  "pmcid": "PMC13737017",
  "pmid": "42991910",
  "published": "2026-10-16",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/3w1sxvdxrmjjs.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:39Z",
      "native_id": "10.1021/acsomega.6c06094",
      "source": "crossref",
      "url": "https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c06094/5453173/Weighted-Views-Representation-with-Multi-Head"
    },
    {
      "first_seen": "2026-11-06T13:20:40Z",
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      "url": "https://doi.org/10.1021/acsomega.6c06094"
    }
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  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:3002|Computational Drug Discovery Methods",
      "subfield": "medicinal"
    }
  ],
  "title": "Weighted Views Representation with Multi-Head Coulomb Attention for Molecular Property Prediction",
  "title_text": "Weighted Views Representation with Multi-Head Coulomb Attention for Molecular Property Prediction",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T13:20:52Z",
  "url": "https://research.draconitic.com/paper/3w1sxvdxrmjjs",
  "venue": "ACS Omega",
  "versions": [
    {
      "doi": "10.26434/chemrxiv.15003481/v1",
      "pid": null,
      "relation": "preprint",
      "title": null,
      "venue": null
    }
  ]
}