{
  "abstract": "Photoredox catalysis offers powerful opportunities for organic synthesis, yet its broader application remains limited by the difficulty of identifying viable synthetic routines and conditions. Here, we present an experimentally validated, machine-learning-assisted workflow that combines literature-precedent retrieval with reaction-condition recommendation to support chemist-guided design of photoredox transformations. With 11,069 curated literature-derived reaction records, a variational autoencoder organizes photoredox reactions in a learned latent space to enable reaction-space navigation and retrieval of traceable synthetic precedents, while random-forest classifiers recommend feasible catalyst and reagent classes for proposed reactant-product pairs. External validation on unseen literature examples and experimental validation of selected model-guided proposals demonstrates the practical utility of the workflow. It further enabled three unreported photoredox transformations, highlighting its possibility for generating experimentally testable synthetic hypotheses.",
  "abstract_shown": true,
  "affiliations": [
    "The Institute for Advanced Studies (IAS), Wuhan University, Wuhan 430072, China.",
    "HOURS Inc., Suzhou 215000, China.",
    "Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery, Yantai 264117, China.",
    "Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.",
    "Department of Biomolecular Systems, Max Planck Institute of Colloids and Interfaces, Potsdam 14476, Germany.",
    "Howard University College of Pharmacy, 2300 Fourth Street NW, Washington, District of Columbia 20059, United States.",
    "State Key Laboratory of Drug Research & Center of Pharmaceutics, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 12,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Xiaoyu Ye"
    },
    {
      "affs": [
        0
      ],
      "name": "Jiaxin Xu"
    },
    {
      "affs": [
        1
      ],
      "name": "Xiaohui Tian"
    },
    {
      "affs": [
        0
      ],
      "name": "Dongyuan Fan"
    },
    {
      "affs": [
        0
      ],
      "name": "Jingdi Ran"
    },
    {
      "affs": [
        2
      ],
      "name": "Xiaodong Zeng"
    },
    {
      "affs": [
        3
      ],
      "name": "Yunqi Cai"
    },
    {
      "affs": [
        4
      ],
      "name": "Peter H Seeberger",
      "orcid": "0000-0003-3394-8466"
    },
    {
      "affs": [
        1
      ],
      "name": "Zuo Zeng"
    },
    {
      "affs": [
        5
      ],
      "name": "Xiang Simon Wang"
    },
    {
      "affs": [
        6,
        2
      ],
      "name": "Yuling Xiao"
    },
    {
      "affs": [
        0
      ],
      "name": "Yi-Hung Chen",
      "orcid": "0000-0001-6731-1119"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b0snaha2mq80c.bib",
  "cited_by": 0,
  "doi": "10.1021/jacsau.6c00471",
  "fulltext_url": "https://europepmc.org/articles/PMC13714848",
  "id": "b0snaha2mq80c",
  "issns": [
    "2691-3704"
  ],
  "landing_url": "https://europepmc.org/article/MED/42953598",
  "language": "eng",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Article"
    ],
    [
      "openalex",
      "1605|Radical Photochemical Reactions"
    ]
  ],
  "openalex": "W7214158872",
  "pdf_url": "https://europepmc.org/articles/PMC13714848?pdf=render",
  "pmcid": "PMC13714848",
  "pmid": "42953598",
  "published": "2026-09-24",
  "publisher": "American Chemical Society",
  "ris": "https://research.draconitic.com/paper/b0snaha2mq80c.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:41Z",
      "native_id": "MED:42953598",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42953598"
    },
    {
      "first_seen": "2026-11-01T12:22:16Z",
      "native_id": "PMC13714848",
      "source": "pmc",
      "url": "https://doi.org/10.1021/jacsau.6c00471"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Radical Photochemical Reactions",
      "subfield": "organic"
    }
  ],
  "title": "Machine Learning-Guided Strategy Selection and Condition Prediction for Photoredox Catalysis.",
  "title_text": "Machine Learning-Guided Strategy Selection and Condition Prediction for Photoredox Catalysis.",
  "type": "peer-reviewed",
  "updated_at": "2026-11-01T12:22:16Z",
  "url": "https://research.draconitic.com/paper/b0snaha2mq80c",
  "venue": "JACS Au",
  "versions": []
}