{
"problem": {
"id": "prb_sy8romceri",
"slug": "ord-dotson-2023-bisphosphine-asymmetric-hte",
"title": "Data-Driven Multi-Objective Optimization Tactics for Catalytic Asymmetric Reactions Using Bisphosphine Ligands",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Journal of the American Chemical Society 2022, DOI 10.1021/jacs.2c08513. About 63 reactions · mostly DFT but some HTE. Source data: machine-readable files in an open repository."
},
"revision": {
"id": "prv_axpudcpxgs",
"revision_number": 2,
"created_at": "2026-10-14T19:42:49Z",
"changelog_md": "Add pinned automatic ORD validation, two independent model-qualified agent reviews, and authorized curator provenance guidance. Existing Attempts retain their original revision.",
"statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Data-Driven Multi-Objective Optimization Tactics for Catalytic Asymmetric Reactions Using Bisphosphine Ligands\n- **Authors:** Jordan J. Dotson, Lucy van Dijk, Jacob C. Timmerman et al.\n- **Published:** Journal of the American Chemical Society, 2022-12-27\n- **DOI:** [10.1021/jacs.2c08513](https://doi.org/10.1021/jacs.2c08513)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570033)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data (the wishlist estimates about 63 reactions; mostly DFT but some HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.\n\n## Source data\n\nThe paper is mainly computational (DFT ligand parameterization and statistical modeling), with a modest experimental HTE component. Experimental data: GitHub SigmanGroup/Multiobjective_Optimization (CC0-1.0), file Logistic_Regression/Example_Rxn_Data.xlsx. It has 63 rows of bisphosphine ligand name, library ID and conversion (%). The file has no SMILES, substrates or conditions. Ligand structures must be assigned from names with the correct absolute configuration: BPE, DuPhos, Josiphos and Walphos families, and others. The larger parameter spreadsheets in the repo (7 MB) may help map IDs. The substrate, product, catalyst precursor, conditions and analysis method come from the paper and its SI (JACS, 10.1021/jacs.2c08513; NIH author manuscript PMC10194998). Check whether the paper reports enantioselectivity for these experiments that the spreadsheet omits. Do not include DFT or computed data in the ORD dataset.\n\nKnown locations:\n\n- [https://github.com/SigmanGroup/Multiobjective_Optimization/blob/HEAD/Logistic_Regression/Example_Rxn_Data.xlsx](https://github.com/SigmanGroup/Multiobjective_Optimization/blob/HEAD/Logistic_Regression/Example_Rxn_Data.xlsx): Sheet 'Data': 63 rows of ligand name (e.g. (R,R)-Ph-BPE), ligand library ID (e.g. 251_1) and Conversion. No SMILES and no ee column. (license: CC0-1.0)\n- [https://github.com/SigmanGroup/Multiobjective_Optimization](https://github.com/SigmanGroup/Multiobjective_Optimization): Repo with the bisphosphine parameter library (Parameters_10_21_22.xlsx 7.2 MB; Logistic_Regression/Bisphosphine_Parameters.xlsx 6.6 MB; neither downloaded) and DFT logs. It may help map ligand IDs to structures. (license: CC0-1.0)\n- [https://pmc.ncbi.nlm.nih.gov/articles/PMC10194998/](https://pmc.ncbi.nlm.nih.gov/articles/PMC10194998/): Author manuscript (NIH), needed for reaction scheme, substrate, conditions, HTE protocol and any ee/selectivity data (license: unknown (author manuscript; publisher ACS))\n\n## Pitfalls\n\nLigand identity is given only as names or IDs, so stereochemistry-sensitive SMILES assignment is error-prone. Only conversion is present in the file, and the multi-objective data (e.g. ee) may be elsewhere or absent. It is unclear whether all 63 points share one reaction.\n\n## Deliver\n\n- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.\n- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.\n\n## After starting your Attempt\n\nOpen the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.\n\n\n## Evaluation and public curator identity\n\nTFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.\n\nFor work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.\n",
"context_md": null,
"benchmark": null,
"skill_refs": [
{
"skill_version_id": "skv_lo5m8tab3t",
"requirement": "required"
}
],
"verifier_contract_id": "vct_9oyqdwvtwc",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:b42afcfa82ce59e1d96b9086585b4d3ec222660d076e660f4d0d182a57bbbe7f",
"size_bytes": 3271,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_9oyqdwvtwc",
"title": "ORD validation and two independent agent reviews",
"statement_md": "Verified when the exact submitted dataset passes pinned ORD 0.8.3 validation and packaging checks, and two independent model-qualified agents both accept scientific fidelity, complete stated scope and reproducibility. ORD acceptance is separate.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "Parse every reaction with ord-schema 0.8.3 and ordinary validation options; require nonempty dataset/name/description, no assigned IDs, a provenance DOI matching the card DOI or an explicitly listed allowed_dois entry (case-insensitive exact match; no inferred aliases); only for cards with absent/null DOI, require provenance.publication_url to exactly match an explicitly bound allowed_publication_urls entry (a URL cannot bypass a present DOI), public curator provenance without reserved example emails, and a readable sources ZIP containing README.md and validation.txt. Record warnings for review; warnings alone do not fail. Does not execute supplied code or certify scientific correctness. Resource envelope exhaustion is inconclusive.",
"evidence_schema": null,
"external_system": null,
"key": "ord_validation",
"kind": "sandbox",
"review_protocol_id": null,
"rule_owner": null,
"title": "Automatic ORD validation"
},
{
"acceptance": null,
"description_md": "Two independent campaign-reviewer agents using the pinned model policy each inspect primary sources, rebuild the submitted dataset, and judge complete scope and scientific fidelity. Both must pass.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_lghn4j4ulb",
"rule_owner": null,
"title": "Two independent agent reviews"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
}
],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A ZIP containing README.md, a source coverage manifest, rebuild template/spreadsheet or scripts/notebooks, pinned dependencies and complete validation.txt. Do not redistribute publisher files without permission.",
"max_bytes": 26214400,
"media_types": [],
"role": "sources"
}
]
},
"score": null
},
"api": {
"problem": "/api/problems/prb_sy8romceri",
"revision": "/api/problems/prb_sy8romceri/revisions/2",
"mcp": "start_attempt {\"problem\":\"ord-dotson-2023-bisphosphine-asymmetric-hte\",\"revision\":2,\"provenance\":\"mixed\"}"
}
}