https://socratic.org/questions/what-factors-affect-coupling-constants\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant\nhttps://www.ucl.ac.uk/nmr/NMR_lecture_notes/L3_3_97_web.pdf\nhttps://www.chem.wisc.edu/areas/reich/nmr/05-hmr-05-3j.htm
\n\nI don't know why the dipole moments/mulliken charges/potential energies/magnetic shielding tensors are included. Maybe one can compute hybridization from some of these?
\n\nMy personal belief is that you could predict the J-coupling just from calculating chemical properties based on various structural parameters. I'm very interested to see how this competition plays out.
\n\nEdit: experimental J-couplings: https://www.chem.wisc.edu/areas/reich/nmr/10-cdata-05-jch.htm
\n\nEdit 2: A thesis found by @tobikaggle : https://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf
", "messages": [ { "id": "540506", "postDate": "05/31/2019 15:33:42", "content": "https://socratic.org/questions/what-factors-affect-coupling-constants\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant\nhttps://www.ucl.ac.uk/nmr/NMR_lecture_notes/L3_3_97_web.pdf\nhttps://www.chem.wisc.edu/areas/reich/nmr/05-hmr-05-3j.htm
\n\nI don't know why the dipole moments/mulliken charges/potential energies/magnetic shielding tensors are included. Maybe one can compute hybridization from some of these?
\n\nMy personal belief is that you could predict the J-coupling just from calculating chemical properties based on various structural parameters. I'm very interested to see how this competition plays out.
\n\nEdit: experimental J-couplings: https://www.chem.wisc.edu/areas/reich/nmr/10-cdata-05-jch.htm
\n\nEdit 2: A thesis found by @tobikaggle : https://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf
", "rawMarkdown": "https://socratic.org/questions/what-factors-affect-coupling-constants\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant\nhttps://www.ucl.ac.uk/nmr/NMR_lecture_notes/L3_3_97_web.pdf\nhttps://www.chem.wisc.edu/areas/reich/nmr/05-hmr-05-3j.htm\n\nI don't know why the dipole moments/mulliken charges/potential energies/magnetic shielding tensors are included. Maybe one can compute hybridization from some of these?\n\nMy personal belief is that you could predict the J-coupling just from calculating chemical properties based on various structural parameters. I'm very interested to see how this competition plays out.\n\nEdit: experimental J-couplings: https://www.chem.wisc.edu/areas/reich/nmr/10-cdata-05-jch.htm\n\nEdit 2: A thesis found by @tobikaggle : https://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf", "votes": null }, { "id": "541042", "postDate": "06/01/2019 15:52:03", "content": "Nice stash of links u got there! Might prove helpful
", "rawMarkdown": "Nice stash of links u got there! Might prove helpful", "votes": null }, { "id": "541588", "postDate": "06/02/2019 17:41:27", "content": "Great reads!\nMany thanx
", "rawMarkdown": "Great reads!\nMany thanx", "votes": null }, { "id": "542339", "postDate": "06/03/2019 18:08:11", "content": "Thanks for the links!!
", "rawMarkdown": "Thanks for the links!!", "votes": null }, { "id": "542383", "postDate": "06/03/2019 20:01:24", "content": "If you take a look at the literature on ML in materials science, you'll find that a lot of studies are dedicated to calculating potential energies, mulliken charges, etc.\nSo I'm guessing that one way of getting a higher score would be to first train a ML algorithm to predict the total energy, mulliken charges, etc. on the train set, then use these predictions as new features to predict the magnetic coupling.
\n\nSo basically a ML pipeline.
", "rawMarkdown": "If you take a look at the literature on ML in materials science, you'll find that a lot of studies are dedicated to calculating potential energies, mulliken charges, etc.\nSo I'm guessing that one way of getting a higher score would be to first train a ML algorithm to predict the total energy, mulliken charges, etc. on the train set, then use these predictions as new features to predict the magnetic coupling.\n\nSo basically a ML pipeline.", "votes": null }, { "id": "545981", "postDate": "06/06/2019 05:32:42", "content": "if you know mulliken charges, you can almost perfectly predict coupling constants. so if you can predict mulliken charges you also solved the problem.
", "rawMarkdown": "if you know mulliken charges, you can almost perfectly predict coupling constants. so if you can predict mulliken charges you also solved the problem.", "votes": null }, { "id": "546131", "postDate": "06/06/2019 09:31:32", "content": "\" J coupling is proportional to the product of gyromagnetic ratios of the isotopes involved.\" taken from the NMR wiki. Maybe this will also help?
", "rawMarkdown": "\" J coupling is proportional to the product of gyromagnetic ratios of the isotopes involved.\" taken from [the NMR wiki](http://nmrwiki.org/wiki/index.php?title=Scalar_coupling). Maybe this will also help?", "votes": null }, { "id": "546341", "postDate": "06/06/2019 13:48:07", "content": "Hi Fulowa,
\n\nDo you mind expanding on this a bit? Can you point me to some reference about how to do so?
", "rawMarkdown": "Hi Fulowa, \n\nDo you mind expanding on this a bit? Can you point me to some reference about how to do so?", "votes": null }, { "id": "552630", "postDate": "06/14/2019 08:31:30", "content": "good job
", "rawMarkdown": "good job", "votes": null }, { "id": "552708", "postDate": "06/14/2019 11:28:37", "content": "Thanks for this helpful link.
", "rawMarkdown": "Thanks for this helpful link.", "votes": null }, { "id": "583107", "postDate": "07/24/2019 03:33:31", "content": "Hello,
\n\nWhat does the 'atom_index' column in mulliken charge dataset, magnetic sheilding dataset and structures dataset refers to?? In other datasets(train,test), there are two columns: atom_index_1 and atom_index_2 columns??
\n\nAdditionally what does the 'atom' column in structures dataset refers to??
", "rawMarkdown": "Hello,\n\nWhat does the 'atom_index' column in **mulliken charge dataset**, ***magnetic sheilding dataset*** and **structures dataset** refers to?? In other datasets(train,test), there are two columns: atom_index_1 and atom_index_2 columns??\n\nAdditionally what does the 'atom' column in structures dataset refers to??", "votes": null }, { "id": "583162", "postDate": "07/24/2019 05:47:13", "content": "The scalar coupling constant is the attribute of a pair of atoms, so you need to specify two atoms using their indices. Mulliken charge is the attribute of a single atom, so one index is enough. Atom column is for an element from the periodic table.
", "rawMarkdown": "The scalar coupling constant is the attribute of a pair of atoms, so you need to specify two atoms using their indices. Mulliken charge is the attribute of a single atom, so one index is enough. Atom column is for an element from the periodic table.", "votes": null }, { "id": "583189", "postDate": "07/24/2019 06:26:10", "content": "Thanks!
", "rawMarkdown": "Thanks!", "votes": null } ], "comments": [ { "id": 541042, "author_name": "mkozic", "author_url": "", "post_date": "06/01/2019 15:52:03", "content": "Nice stash of links u got there! Might prove helpful
", "votes": null, "replies": [] }, { "id": 541588, "author_name": "habedi", "author_url": "", "post_date": "06/02/2019 17:41:27", "content": "Great reads!\nMany thanx
", "votes": null, "replies": [] }, { "id": 542339, "author_name": "mjfagan", "author_url": "", "post_date": "06/03/2019 18:08:11", "content": "Thanks for the links!!
", "votes": null, "replies": [] }, { "id": 542383, "author_name": "borisdee", "author_url": "", "post_date": "06/03/2019 20:01:24", "content": "If you take a look at the literature on ML in materials science, you'll find that a lot of studies are dedicated to calculating potential energies, mulliken charges, etc.\nSo I'm guessing that one way of getting a higher score would be to first train a ML algorithm to predict the total energy, mulliken charges, etc. on the train set, then use these predictions as new features to predict the magnetic coupling.
\n\nSo basically a ML pipeline.
", "votes": null, "replies": [] }, { "id": 545981, "author_name": "fulowa", "author_url": "", "post_date": "06/06/2019 05:32:42", "content": "if you know mulliken charges, you can almost perfectly predict coupling constants. so if you can predict mulliken charges you also solved the problem.
", "votes": null, "replies": [ { "id": 546341, "author_name": "fnands", "author_url": "", "post_date": "06/06/2019 13:48:07", "content": "Hi Fulowa,
\n\nDo you mind expanding on this a bit? Can you point me to some reference about how to do so?
", "votes": null, "replies": [] } ] }, { "id": 546131, "author_name": "juneskiafc", "author_url": "", "post_date": "06/06/2019 09:31:32", "content": "\" J coupling is proportional to the product of gyromagnetic ratios of the isotopes involved.\" taken from the NMR wiki. Maybe this will also help?
", "votes": null, "replies": [] }, { "id": 552630, "author_name": "al3chen", "author_url": "", "post_date": "06/14/2019 08:31:30", "content": "good job
", "votes": null, "replies": [] }, { "id": 552708, "author_name": "shivamanhar", "author_url": "", "post_date": "06/14/2019 11:28:37", "content": "Thanks for this helpful link.
", "votes": null, "replies": [] }, { "id": 583107, "author_name": "machinelearning2019", "author_url": "", "post_date": "07/24/2019 03:33:31", "content": "Hello,
\n\nWhat does the 'atom_index' column in mulliken charge dataset, magnetic sheilding dataset and structures dataset refers to?? In other datasets(train,test), there are two columns: atom_index_1 and atom_index_2 columns??
\n\nAdditionally what does the 'atom' column in structures dataset refers to??
", "votes": null, "replies": [ { "id": 583162, "author_name": "somnambwl", "author_url": "", "post_date": "07/24/2019 05:47:13", "content": "The scalar coupling constant is the attribute of a pair of atoms, so you need to specify two atoms using their indices. Mulliken charge is the attribute of a single atom, so one index is enough. Atom column is for an element from the periodic table.
", "votes": null, "replies": [] }, { "id": 583189, "author_name": "machinelearning2019", "author_url": "", "post_date": "07/24/2019 06:26:10", "content": "Thanks!
", "votes": null, "replies": [] } ] } ], "raw_markdown_by_id": { "540506": "https://socratic.org/questions/what-factors-affect-coupling-constants\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant\nhttps://www.ucl.ac.uk/nmr/NMR_lecture_notes/L3_3_97_web.pdf\nhttps://www.chem.wisc.edu/areas/reich/nmr/05-hmr-05-3j.htm\n\nI don't know why the dipole moments/mulliken charges/potential energies/magnetic shielding tensors are included. Maybe one can compute hybridization from some of these?\n\nMy personal belief is that you could predict the J-coupling just from calculating chemical properties based on various structural parameters. I'm very interested to see how this competition plays out.\n\nEdit: experimental J-couplings: https://www.chem.wisc.edu/areas/reich/nmr/10-cdata-05-jch.htm\n\nEdit 2: A thesis found by @tobikaggle : https://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf", "541042": "Nice stash of links u got there! Might prove helpful", "541588": "Great reads!\nMany thanx", "542339": "Thanks for the links!!", "542383": "If you take a look at the literature on ML in materials science, you'll find that a lot of studies are dedicated to calculating potential energies, mulliken charges, etc.\nSo I'm guessing that one way of getting a higher score would be to first train a ML algorithm to predict the total energy, mulliken charges, etc. on the train set, then use these predictions as new features to predict the magnetic coupling.\n\nSo basically a ML pipeline.", "545981": "if you know mulliken charges, you can almost perfectly predict coupling constants. so if you can predict mulliken charges you also solved the problem.", "546131": "\" J coupling is proportional to the product of gyromagnetic ratios of the isotopes involved.\" taken from [the NMR wiki](http://nmrwiki.org/wiki/index.php?title=Scalar_coupling). Maybe this will also help?", "546341": "Hi Fulowa, \n\nDo you mind expanding on this a bit? Can you point me to some reference about how to do so?", "552630": "good job", "552708": "Thanks for this helpful link.", "583107": "Hello,\n\nWhat does the 'atom_index' column in **mulliken charge dataset**, ***magnetic sheilding dataset*** and **structures dataset** refers to?? In other datasets(train,test), there are two columns: atom_index_1 and atom_index_2 columns??\n\nAdditionally what does the 'atom' column in structures dataset refers to??", "583162": "The scalar coupling constant is the attribute of a pair of atoms, so you need to specify two atoms using their indices. Mulliken charge is the attribute of a single atom, so one index is enough. Atom column is for an element from the periodic table.", "583189": "Thanks!" }, "source": "meta" }