{
  "schemaVersion": 1,
  "familyId": "MCB_QM9_A3_49E99A99315E5E96",
  "maskedSmiles": "[*:1](C#N)n1cnnc1",
  "channel": {
    "name": "Dipole magnitude",
    "unit": "D",
    "sourceDataset": "QM9S",
    "theoryLevel": "B3LYP/def-TZVP"
  },
  "candidates": [
    {
      "index": 0,
      "smiles": "N#CCn1cnnc1",
      "referenceValue": 5.3759039083425275
    },
    {
      "index": 1,
      "smiles": "N#CC(=O)n1cnnc1",
      "referenceValue": 1.457241052220207
    }
  ],
  "observations": [
    {
      "id": "source",
      "recordId": "MCB_QM9_A3_49E99A99315E5E96",
      "value": 1.457241052220207,
      "targetIndex": 1,
      "sourceUrl": "https://github.com/DUAL-Xiao/MolP2SBench/blob/1ede82bf68f634097b296b1937d66a9b04bbf269/data/dipole/correct.jsonl#L115",
      "labelUrl": "https://github.com/DUAL-Xiao/MolP2SBench/blob/1ede82bf68f634097b296b1937d66a9b04bbf269/data/dipole/correct.labels.jsonl#L115"
    },
    {
      "id": "counterfactual",
      "recordId": "MCB_QM9_A3CF_1D2CC3D6DB111D41",
      "value": 5.3759039083425275,
      "targetIndex": 0,
      "sourceUrl": "https://github.com/DUAL-Xiao/MolP2SBench/blob/1ede82bf68f634097b296b1937d66a9b04bbf269/data/dipole/counterfactual.jsonl#L223",
      "labelUrl": "https://github.com/DUAL-Xiao/MolP2SBench/blob/1ede82bf68f634097b296b1937d66a9b04bbf269/data/dipole/counterfactual.labels.jsonl#L223"
    }
  ],
  "provenance": {
    "repository": "https://github.com/DUAL-Xiao/MolP2SBench",
    "commit": "1ede82bf68f634097b296b1937d66a9b04bbf269",
    "paperSection": "Appendix I.3, p. 27 of the supplied 44-page manuscript",
    "sourceOrigin": "Computed QM9S dipole vector norm; not a measured spectrum.",
    "verifiedOn": "2026-10-08",
    "files": [
      {
        "path": "data/dipole/correct.jsonl",
        "sha256": "79432a654b9d2cd36adfe1f37218d61fe60e594281aaac8a321176f40a05a5cc"
      },
      {
        "path": "data/dipole/correct.labels.jsonl",
        "sha256": "502ee28721998316b9001754f7df46dc181bd23b02d8f5ad9f58e5367e264e5c"
      },
      {
        "path": "data/dipole/counterfactual.jsonl",
        "sha256": "196441b4a81bc6347219cf060236df42fdc83520aef0bdb992e582979c62ff04"
      },
      {
        "path": "data/dipole/counterfactual.labels.jsonl",
        "sha256": "84019bed498f0f26bc8aab6121ec09cce6418c60be2ebe40c39de7403d0568a2"
      }
    ],
    "upstreamLicense": "MolP2SBench has no standalone LICENSE at the pinned snapshot. Underlying QM9S release version 3 lists CC BY 4.0 (checked 2026-10-11). This platform’s teaching adaptation is shared with project-lead authorization. Original source terms remain separate; this grants no blanket license to the full upstream benchmark.",
    "underlyingDataUrl": "https://figshare.com/articles/dataset/QM9S_dataset/24235333",
    "underlyingPaperDoi": "https://doi.org/10.1038/s43588-023-00550-y",
    "benchmarkPaper": {
      "title": "MolP2SBench: Do LLMs Really Reason from Molecular Properties to Structure?",
      "authors": [
        "Yuhang Xie",
        "Zhiyi Shi",
        "Zeyi Zhang",
        "Zhisheng Qi",
        "Yushun Dong",
        "Yu Wang",
        "Xiongye Xiao"
      ],
      "url": "https://arxiv.org/abs/2610.12522",
      "arxivId": "2610.12522",
      "year": 2026,
      "submittedOn": "2026-10-08",
      "verifiedOn": "2026-10-11",
      "metadataSource": "https://arxiv.org/abs/2610.12522v1"
    },
    "teachingScope": {
      "observations": 2,
      "candidates": 2,
      "families": 1,
      "sourceFamilies": 136,
      "sourceCandidateRange": [
        2,
        4
      ],
      "releasedConditions": [
        "correct",
        "shuffled",
        "counterfactual"
      ]
    }
  },
  "limits": [
    "One public teaching family, selected after inspecting a documented failure; not a representative performance sample.",
    "Labels and feedback are public. Repeating this example after seeing the reference is not a hidden test or evidence of improvement.",
    "A changed answer is not by itself proof of evidence use; a wrong answer does not identify its cause.",
    "No model calls, self-modification runs or new molecular calculations are performed by this demo."
  ]
}