I'm not sure how to use this data, I attempted to join the test data set with the atomic structures, then compare the atom's structures with what's in the dipole moment set. In pseudocode:
\n\nBased on that criteria, I haven't been able to find any dipole moments in the test data. which makes me thing that I must be using it wrong. Please help.
\n\nedit: train data, not test data.
\n\nalso this is how im evaluating it: \nhttps://imgur.com/a/VAAmXAY\nhttps://imgur.com/8XhMdyP
", "messages": [ { "id": "541617", "postDate": "06/02/2019 18:33:43", "content": "I'm not sure how to use this data, I attempted to join the test data set with the atomic structures, then compare the atom's structures with what's in the dipole moment set. In pseudocode:
\n\nBased on that criteria, I haven't been able to find any dipole moments in the test data. which makes me thing that I must be using it wrong. Please help.
\n\nedit: train data, not test data.
\n\nalso this is how im evaluating it: \nhttps://imgur.com/a/VAAmXAY\nhttps://imgur.com/8XhMdyP
", "rawMarkdown": "I'm not sure how to use this data, I attempted to join the test data set with the atomic structures, then compare the atom's structures with what's in the dipole moment set. In pseudocode:\n\n 1. import test data.\n2. import atomic structure data.\n3. join the two so that i have [x_0, y_0, z_0, x_1, y_1, z_1].\n4. import dipole data.\n5. for every molecule, check to see if atom_0's and atom_1's structure data matches what's in the dipole data.\n\nBased on that criteria, I haven't been able to find any dipole moments in the test data. which makes me thing that I must be using it wrong. Please help.\n\nedit: train data, not test data.\n\nalso this is how im evaluating it: \nhttps://imgur.com/a/VAAmXAY\nhttps://imgur.com/8XhMdyP", "votes": null }, { "id": "541620", "postDate": "06/02/2019 18:43:07", "content": "The primary factors affecting dipoles are the types of molecules that the bond is between. So, you could provide to lgbm the number of F, O, H, C, and N atoms around each of the molecules of interest.
", "rawMarkdown": "The primary factors affecting dipoles are the types of molecules that the bond is between. So, you could provide to lgbm the number of F, O, H, C, and N atoms around each of the molecules of interest.", "votes": null }, { "id": "541639", "postDate": "06/02/2019 19:54:38", "content": "Hi!\nThe problem here is that the dipole moments are given only for the molecules in the training set! So it's normal that you don't have any dipole moments for the test data. I had the same issue and there's actually no way around it.\nAnd it's the same for the magnetic shield tensor and other datasets. The only dataset that you can use for BOTH the train and test sets is the structures.csv
\n\nAnd if you're wondering what's the point in having data for the training set only, it was answered by the organizing team that it was given as additional information, in case we wanted to design or own structural features based on these information.
\n\nHope this helps!
", "rawMarkdown": "Hi!\nThe problem here is that the dipole moments are given only for the molecules in the training set! So it's normal that you don't have any dipole moments for the test data. I had the same issue and there's actually no way around it.\nAnd it's the same for the magnetic shield tensor and other datasets. The only dataset that you can use for BOTH the train and test sets is the structures.csv\n\nAnd if you're wondering what's the point in having data for the training set only, it was answered by the organizing team that it was given as additional information, in case we wanted to design or own structural features based on these information.\n\nHope this helps!", "votes": null }, { "id": "541642", "postDate": "06/02/2019 19:58:35", "content": "Look again at the data page. It says
\n\n\n", "rawMarkdown": "Look again at the data page. It says\n> NOTE: additional data is provided for the molecules in Train only!", "votes": null }, { "id": "541676", "postDate": "06/02/2019 22:02:07", "content": "NOTE: additional data is provided for the molecules in Train only!
\n
sorry, that's what I meant.
", "rawMarkdown": "sorry, that's what I meant.", "votes": null }, { "id": "541678", "postDate": "06/02/2019 22:03:46", "content": "sorry, that's what I meant.
", "rawMarkdown": "sorry, that's what I meant.", "votes": null }, { "id": "541890", "postDate": "06/03/2019 06:51:52", "content": "Just a suggestion - if you meant train data and not test data, Then you might have to rethink your steps 1b. and 1 d. which I believe is incorrect.
\n\nI think it may help to understand what is contained in the file dipole_moments.csv (described on the Data tab):
\n\ndipole_moments.csv - contains the molecular electric dipole moments. These are three dimensional vectors that indicate the charge distribution in the molecule. The first column (molecule_name) are the names of the molecule, the second to fourth column are the X, Y and Z components respectively of the dipole moment.
", "rawMarkdown": "Just a suggestion - if you meant train data and not test data, Then you might have to rethink your steps 1b. and 1 d. which I believe is incorrect.\n\nI think it may help to understand what is contained in the file dipole_moments.csv (described on the Data tab):\n\ndipole_moments.csv - contains the molecular electric dipole moments. These are three dimensional vectors that indicate the charge distribution in the molecule. The first column (molecule_name) are the names of the molecule, the second to fourth column are the X, Y and Z components respectively of the dipole moment.", "votes": null } ], "comments": [ { "id": 541620, "author_name": "petersk20", "author_url": "", "post_date": "06/02/2019 18:43:07", "content": "The primary factors affecting dipoles are the types of molecules that the bond is between. So, you could provide to lgbm the number of F, O, H, C, and N atoms around each of the molecules of interest.
", "votes": null, "replies": [] }, { "id": 541639, "author_name": "borisdee", "author_url": "", "post_date": "06/02/2019 19:54:38", "content": "Hi!\nThe problem here is that the dipole moments are given only for the molecules in the training set! So it's normal that you don't have any dipole moments for the test data. I had the same issue and there's actually no way around it.\nAnd it's the same for the magnetic shield tensor and other datasets. The only dataset that you can use for BOTH the train and test sets is the structures.csv
\n\nAnd if you're wondering what's the point in having data for the training set only, it was answered by the organizing team that it was given as additional information, in case we wanted to design or own structural features based on these information.
\n\nHope this helps!
", "votes": null, "replies": [ { "id": 541678, "author_name": "arkwll", "author_url": "", "post_date": "06/02/2019 22:03:46", "content": "sorry, that's what I meant.
", "votes": null, "replies": [] } ] }, { "id": 541642, "author_name": "matthewmasters", "author_url": "", "post_date": "06/02/2019 19:58:35", "content": "Look again at the data page. It says
\n\n\n", "votes": null, "replies": [ { "id": 541676, "author_name": "arkwll", "author_url": "", "post_date": "06/02/2019 22:02:07", "content": "NOTE: additional data is provided for the molecules in Train only!
\n
sorry, that's what I meant.
", "votes": null, "replies": [] } ] }, { "id": 541890, "author_name": "sherkhan86", "author_url": "", "post_date": "06/03/2019 06:51:52", "content": "Just a suggestion - if you meant train data and not test data, Then you might have to rethink your steps 1b. and 1 d. which I believe is incorrect.
\n\nI think it may help to understand what is contained in the file dipole_moments.csv (described on the Data tab):
\n\ndipole_moments.csv - contains the molecular electric dipole moments. These are three dimensional vectors that indicate the charge distribution in the molecule. The first column (molecule_name) are the names of the molecule, the second to fourth column are the X, Y and Z components respectively of the dipole moment.
", "votes": null, "replies": [] } ], "raw_markdown_by_id": { "541617": "I'm not sure how to use this data, I attempted to join the test data set with the atomic structures, then compare the atom's structures with what's in the dipole moment set. In pseudocode:\n\n 1. import test data.\n2. import atomic structure data.\n3. join the two so that i have [x_0, y_0, z_0, x_1, y_1, z_1].\n4. import dipole data.\n5. for every molecule, check to see if atom_0's and atom_1's structure data matches what's in the dipole data.\n\nBased on that criteria, I haven't been able to find any dipole moments in the test data. which makes me thing that I must be using it wrong. Please help.\n\nedit: train data, not test data.\n\nalso this is how im evaluating it: \nhttps://imgur.com/a/VAAmXAY\nhttps://imgur.com/8XhMdyP", "541620": "The primary factors affecting dipoles are the types of molecules that the bond is between. So, you could provide to lgbm the number of F, O, H, C, and N atoms around each of the molecules of interest.", "541639": "Hi!\nThe problem here is that the dipole moments are given only for the molecules in the training set! So it's normal that you don't have any dipole moments for the test data. I had the same issue and there's actually no way around it.\nAnd it's the same for the magnetic shield tensor and other datasets. The only dataset that you can use for BOTH the train and test sets is the structures.csv\n\nAnd if you're wondering what's the point in having data for the training set only, it was answered by the organizing team that it was given as additional information, in case we wanted to design or own structural features based on these information.\n\nHope this helps!", "541642": "Look again at the data page. It says\n> NOTE: additional data is provided for the molecules in Train only!", "541676": "sorry, that's what I meant.", "541678": "sorry, that's what I meant.", "541890": "Just a suggestion - if you meant train data and not test data, Then you might have to rethink your steps 1b. and 1 d. which I believe is incorrect.\n\nI think it may help to understand what is contained in the file dipole_moments.csv (described on the Data tab):\n\ndipole_moments.csv - contains the molecular electric dipole moments. These are three dimensional vectors that indicate the charge distribution in the molecule. The first column (molecule_name) are the names of the molecule, the second to fourth column are the X, Y and Z components respectively of the dipole moment." }, "source": "meta" }