{
  "id": 93775,
  "title": "molecule_name",
  "url": "/competitions/champs-scalar-coupling/discussion/93775",
  "author_name": "",
  "post_date": "2019-05-29T23:15:12.845866400Z",
  "votes": 6,
  "comment_count": 5,
  "views": 0,
  "content": "<p>The \"molecular name\" feels to be based on QM9 Dataset.</p>\n\n<p><a href=\"https://www.nature.com/articles/sdata201422\">https://www.nature.com/articles/sdata201422</a>\n<a href=\"http://quantum-machine.org/datasets/\">http://quantum-machine.org/datasets/</a>\n<a href=\"https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904\">https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904</a></p>",
  "messages": [
    {
      "id": "539330",
      "postDate": "05/29/2019 23:15:12",
      "content": "<p>The \"molecular name\" feels to be based on QM9 Dataset.</p>\n\n<p><a href=\"https://www.nature.com/articles/sdata201422\">https://www.nature.com/articles/sdata201422</a>\n<a href=\"http://quantum-machine.org/datasets/\">http://quantum-machine.org/datasets/</a>\n<a href=\"https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904\">https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904</a></p>",
      "rawMarkdown": "The \"molecular name\" feels to be based on QM9 Dataset.\n\nhttps://www.nature.com/articles/sdata201422\nhttp://quantum-machine.org/datasets/\nhttps://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904",
      "votes": null
    },
    {
      "id": "539421",
      "postDate": "05/30/2019 03:25:47",
      "content": "<p>That's interesting, thanks for sharing.</p>\n\n<p>It shouldn't be too hard to determine the molecular name via the <code>structures.csv</code> though, which might be a quicker solution than recompiling another index from QM9. </p>",
      "rawMarkdown": "That's interesting, thanks for sharing.\n\nIt shouldn't be too hard to determine the molecular name via the `structures.csv` though, which might be a quicker solution than recompiling another index from QM9.",
      "votes": null
    },
    {
      "id": "539502",
      "postDate": "05/30/2019 06:05:50",
      "content": "<p>Exactly what I was thinking!</p>",
      "rawMarkdown": "Exactly what I was thinking!",
      "votes": null
    },
    {
      "id": "540673",
      "postDate": "05/31/2019 20:38:43",
      "content": "<p>I don't think we are able to use the QM data at all..</p>",
      "rawMarkdown": "I don't think we are able to use the QM data at all..",
      "votes": null
    },
    {
      "id": "549130",
      "postDate": "06/10/2019 10:28:02",
      "content": "<p>Why ?\nSection external data, from the rules :</p>\n\n<blockquote>\n  <p>The following provision supersedes General Competition Rule at section 7 C below: You may use data other than the Competition Data (“External Data”) to develop and test your models and Submissions excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set, including the QM7 and QM9 data sets. However, you will (i) ensure the External Data is available to use by all participants of the competition for purposes of the competition at no cost to the other participants and (ii) post such access to the External Data for the participants to the official competition forum prior to the Entry Deadline.</p>\n</blockquote>",
      "rawMarkdown": "Why ?\nSection external data, from the rules :\n\n&gt; The following provision supersedes General Competition Rule at section 7 C below: You may use data other than the Competition Data (“External Data”) to develop and test your models and Submissions excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set, including the QM7 and QM9 data sets. However, you will (i) ensure the External Data is available to use by all participants of the competition for purposes of the competition at no cost to the other participants and (ii) post such access to the External Data for the participants to the official competition forum prior to the Entry Deadline.",
      "votes": null
    },
    {
      "id": "549191",
      "postDate": "06/10/2019 11:57:45",
      "content": "<p>Exactly. It says you can't use quantum calculations or data... I don't see your point to be honest</p>",
      "rawMarkdown": "Exactly. It says you can't use quantum calculations or data... I don't see your point to be honest",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 539421,
      "author_name": "anishagnihotri",
      "author_url": "",
      "post_date": "05/30/2019 03:25:47",
      "content": "<p>That's interesting, thanks for sharing.</p>\n\n<p>It shouldn't be too hard to determine the molecular name via the <code>structures.csv</code> though, which might be a quicker solution than recompiling another index from QM9. </p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 539502,
      "author_name": "zhang8277",
      "author_url": "",
      "post_date": "05/30/2019 06:05:50",
      "content": "<p>Exactly what I was thinking!</p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 540673,
      "author_name": "lujainfl",
      "author_url": "",
      "post_date": "05/31/2019 20:38:43",
      "content": "<p>I don't think we are able to use the QM data at all..</p>",
      "votes": null,
      "replies": [
        {
          "id": 549130,
          "author_name": "thomashirtz",
          "author_url": "",
          "post_date": "06/10/2019 10:28:02",
          "content": "<p>Why ?\nSection external data, from the rules :</p>\n\n<blockquote>\n  <p>The following provision supersedes General Competition Rule at section 7 C below: You may use data other than the Competition Data (“External Data”) to develop and test your models and Submissions excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set, including the QM7 and QM9 data sets. However, you will (i) ensure the External Data is available to use by all participants of the competition for purposes of the competition at no cost to the other participants and (ii) post such access to the External Data for the participants to the official competition forum prior to the Entry Deadline.</p>\n</blockquote>",
          "votes": null,
          "replies": []
        },
        {
          "id": 549191,
          "author_name": "matthewmasters",
          "author_url": "",
          "post_date": "06/10/2019 11:57:45",
          "content": "<p>Exactly. It says you can't use quantum calculations or data... I don't see your point to be honest</p>",
          "votes": null,
          "replies": []
        }
      ]
    }
  ],
  "raw_markdown_by_id": {
    "539330": "The \"molecular name\" feels to be based on QM9 Dataset.\n\nhttps://www.nature.com/articles/sdata201422\nhttp://quantum-machine.org/datasets/\nhttps://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904",
    "539421": "That's interesting, thanks for sharing.\n\nIt shouldn't be too hard to determine the molecular name via the `structures.csv` though, which might be a quicker solution than recompiling another index from QM9.",
    "539502": "Exactly what I was thinking!",
    "540673": "I don't think we are able to use the QM data at all..",
    "549130": "Why ?\nSection external data, from the rules :\n\n&gt; The following provision supersedes General Competition Rule at section 7 C below: You may use data other than the Competition Data (“External Data”) to develop and test your models and Submissions excluding data from quantum mechanics computations made specifically for the competition, and excluding data from quantum mechanics computations on the molecules from the training and test set, including the QM7 and QM9 data sets. However, you will (i) ensure the External Data is available to use by all participants of the competition for purposes of the competition at no cost to the other participants and (ii) post such access to the External Data for the participants to the official competition forum prior to the Entry Deadline.",
    "549191": "Exactly. It says you can't use quantum calculations or data... I don't see your point to be honest"
  },
  "source": "meta"
}