{
  "id": 94017,
  "title": "About atom indexes",
  "url": "/competitions/champs-scalar-coupling/discussion/94017",
  "author_name": "",
  "post_date": "2019-06-01T01:31:48.724235900Z",
  "votes": null,
  "comment_count": 1,
  "views": 0,
  "content": "<p>Ok guys, when I aggregate <code>train.csv</code> with <code>structures.csv</code>, I get the following DataFrame:\n<img src=\"https://i.imgur.com/8D379bx.png\" alt=\"DataFrame with atom labels\"></p>\n\n<p>I don't know if I understood the labeling between <code>atom_index_0</code> and <code>atom_0</code>, but I'm correct assumpting that <code>atom_index</code> columns are necessary to help identify more than one pair in the same molecule?</p>\n\n<p>FIrst look make me think that <code>atom_index</code> cols was related to <code>atom_</code> cols, representing some kind of label encoding.</p>\n\n<p>If I'm correct, my models shouldn't consider the influence of a possible third atom coupled with the evaluated pair?</p>",
  "messages": [
    {
      "id": "540743",
      "postDate": "06/01/2019 01:31:48",
      "content": "<p>Ok guys, when I aggregate <code>train.csv</code> with <code>structures.csv</code>, I get the following DataFrame:\n<img src=\"https://i.imgur.com/8D379bx.png\" alt=\"DataFrame with atom labels\"></p>\n\n<p>I don't know if I understood the labeling between <code>atom_index_0</code> and <code>atom_0</code>, but I'm correct assumpting that <code>atom_index</code> columns are necessary to help identify more than one pair in the same molecule?</p>\n\n<p>FIrst look make me think that <code>atom_index</code> cols was related to <code>atom_</code> cols, representing some kind of label encoding.</p>\n\n<p>If I'm correct, my models shouldn't consider the influence of a possible third atom coupled with the evaluated pair?</p>",
      "rawMarkdown": "Ok guys, when I aggregate `train.csv` with `structures.csv`, I get the following DataFrame:\n![DataFrame with atom labels](https://i.imgur.com/8D379bx.png)\n\nI don't know if I understood the labeling between `atom_index_0` and `atom_0`, but I'm correct assumpting that `atom_index` columns are necessary to help identify more than one pair in the same molecule?\n\nFIrst look make me think that `atom_index` cols was related to `atom_` cols, representing some kind of label encoding.\n\nIf I'm correct, my models shouldn't consider the influence of a possible third atom coupled with the evaluated pair?",
      "votes": null
    },
    {
      "id": "540761",
      "postDate": "06/01/2019 02:43:55",
      "content": "<p>Each atom is assigned a number in the molecule which is the atom_index.  Atom_0/atom_1 show the type of atom at that index.  You should create features that consider the influence of third atoms.</p>",
      "rawMarkdown": "Each atom is assigned a number in the molecule which is the atom_index.  Atom_0/atom_1 show the type of atom at that index.  You should create features that consider the influence of third atoms.",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 540761,
      "author_name": "petersk20",
      "author_url": "",
      "post_date": "06/01/2019 02:43:55",
      "content": "<p>Each atom is assigned a number in the molecule which is the atom_index.  Atom_0/atom_1 show the type of atom at that index.  You should create features that consider the influence of third atoms.</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "540743": "Ok guys, when I aggregate `train.csv` with `structures.csv`, I get the following DataFrame:\n![DataFrame with atom labels](https://i.imgur.com/8D379bx.png)\n\nI don't know if I understood the labeling between `atom_index_0` and `atom_0`, but I'm correct assumpting that `atom_index` columns are necessary to help identify more than one pair in the same molecule?\n\nFIrst look make me think that `atom_index` cols was related to `atom_` cols, representing some kind of label encoding.\n\nIf I'm correct, my models shouldn't consider the influence of a possible third atom coupled with the evaluated pair?",
    "540761": "Each atom is assigned a number in the molecule which is the atom_index.  Atom_0/atom_1 show the type of atom at that index.  You should create features that consider the influence of third atoms."
  },
  "source": "meta"
}