{
  "abstract": "Automated construction of chemical reaction networks is limited by the combinatorial growth of possible molecules, intermediates, and formal transformations. We present alchemy, an open-source Python workflow for systematic enumeration and screening of small-molecule radical reaction networks. Within an explicitly bounded graph space, alchemy generates connected, neutral C/N/H molecular graphs with single, double, or triple bonds and specified radical counts; RDKit sanitisation and canonicalisation then remove graph-invalid and duplicate records. Reaction candidates are constructed without learned reaction templates by combining bond-dissociation records into rearrangement and transfer stoichiometries. Parallel generation, disk-backed storage, machine-learning prediction of molecular Gibbs free energies, and Kuzu graph representation make the resulting formal network searchable. In a trimethylamine case study limited to at most five heavy atoms and one unpaired electron per reaction side, the workflow generated 41,735 unique molecular graphs and 60,035 first-generation radical-transfer records. A PaiNN model trained and tested on OpenBabel-generated QM9 geometries supplies rapid ranking scores, but QM9 contains no open-shell species and therefore cannot validate predictions for the radical chemistry enumerated here. alchemy therefore provides a reproducible route to efficient reaction-space enumeration while retaining practical filters for chemical plausibility and downstream mechanistic analysis.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "name": "Le Minh Vu"
    },
    {
      "name": "Priya Sharmesh"
    },
    {
      "name": "Mega Kar"
    },
    {
      "name": "Truyen Tran"
    },
    {
      "name": "Sherif Abdulkader Tawfik",
      "orcid": "0000-0003-3592-1419"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3vpawqjqbeq1d.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008558/v1",
  "fulltext_url": null,
  "id": "3vpawqjqbeq1d",
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  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008558/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": "W7212030652",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008558/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-09",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/3vpawqjqbeq1d.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008558",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008558/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "alchemy: systematic enumeration and thermodynamic screening of small-molecule radical reaction networks",
  "title_text": "alchemy: systematic enumeration and thermodynamic screening of small-molecule radical reaction networks",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/3vpawqjqbeq1d",
  "venue": "ChemRxiv",
  "versions": []
}