{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=128982646",
  "ord_data_issue": null,
  "title": "Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set",
  "doi": "10.1021/acs.joc.5c01641",
  "journal": "JOC",
  "publication_date": "2025-09-03",
  "authors": [
    "Shen Wang",
    "Yining Liu",
    "Weiren Zhao",
    "Yang Li"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 50000,
  "experiment_type": "literature review",
  "ord_priority": "High",
  "ord_difficulty": "Easy",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "yes",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://github.com/AIChem-ShenWang/HeckLit-Code/tree/main/data/Heck",
      "what": "Heck processed data.xlsx (1.6 MB, 10,002 rows, 22 columns incl. SMILES, conditions, Yield, Reaction ID, Reference), Heck raw data.xlsx (10.3 MB, not downloaded), Heck_fp.xlsx (41 MB fingerprints), JCP processed/raw data (a separate dataset from Das et al., J. Chem. Phys. 2022), README describing the Reaxys export",
      "license": "none declared (GitHub reports no licence); content derived from Reaxys"
    },
    {
      "url": "https://doi.org/10.1021/acs.joc.5c01641",
      "what": "J. Org. Chem. article",
      "license": "ACS publisher licence (Crossref stm-asf; closed access)"
    }
  ],
  "notes": "Source: J. Org. Chem. 2025, DOI 10.1021/acs.joc.5c01641 (HeckLit, a literature-derived Heck yield dataset). The data is at github.com/AIChem-ShenWang/HeckLit-Code under data/Heck. 'Heck processed data.xlsx' has about 10,000 rows with SMILES for reactants, reagents, catalysts and solvents, plus temperature, time, yield, a Reaxys Reaction ID and the original literature or patent reference. Missing values are written as '/'. Per the repository README, the data was built from a Reaxys export, and the repository declares no licence, so redistribution rights must be confirmed before curation. Exclude the JCP files in the same folder: they come from a different publication. Each ORD reaction should cite its original source reference as well as the HeckLit paper.",
  "verification_caveats": "The data is literature-derived: each row comes from a different patent or paper, so conditions are heterogeneous, yields are as reported by the original sources, and products were not characterised by the dataset authors. Multiple condition rows share an rxn_index. Metal catalysts appear as charge-separated multi-fragment SMILES. The card's size (50,000) does not match the processed sheet (about 10,000 rows). The raw sheet (10 MB) was not inspected."
}