The purpose of this post is to share some resources I came across while studying the subject of this competition.
\n\nThey are intended to give an overall view of the concepts underlying this competition, thus they are more physics-oriented than ML-oriented. Some of these links have been taken from other discussion topics I enlisted in the Kaggle Discussions section below.
\n\nI hope this (certainly not exhaustive) list can be useful.
\n\nCheers!
\n\n[1] M.H. Levitt - \"Spin Dynamics: Basics of nuclear magnetic resonance\" (ISBN 978-0-470-51118-3)
\n\n[2] H. Günther - \"NMR Spectroscopy - Basic Principles, Concepts and Applications in Chemistry\" (ISBN: 978-3-527-33000-3)
\n\n[3] H. Fukui - \"The Theory of Nuclear Spin-Spin Couplings\" in Modern Magnetic Resonance. Springer, Dordrecht (2008) (DOI: https://doi.org/10.1007/1-4020-3910-7_9)
\n\n[4] S.A. Joyce et al. \"A first-principles theory of nuclear magnetic resonance J-coupling in solid state systems\" - J. Chem. Phys. 127, 204107 (2007) (DOI: https://doi.org/10.1063/1.2801984) (e-print: https://arxiv.org/pdf/0708.3589.pdf)
\n\n[5] Keith T. Butler et al. \"Machine learning for molecular and materials science\", Nature 559, 547–555 (2018)
\n\n[6] Proton NMR - Khan Academy \nhttps://www.khanacademy.org/science/organic-chemistry/spectroscopy-jay#proton-nmr
\n\n[7] Spin Coupling Constant (J-Coupling) [thanks @mddiaz ]\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y
\n\n[8] What factors affect coupling constants?\nhttps://socratic.org/questions/what-factors-affect-coupling-constants
\n\n[9] Spin-spin splitting and factors influencing coupling constant\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant
\n\n[10] What is shielding and deshielding in NMR? [Thanks @anjum48 ] \nhttps://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example
\n\n[11] Improving NMR methods to solve 3D molecular structure in solution (Ph.D. Thesis)\nhttps://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf
\n\n[12] DFT calculations of NMR indirect spin-spin coupling constants\nhttp://folk.uio.no/helgaker/talks/Fysikk_2001.pdf
\n\n[13] NMR Coupling Constants \nhttp://www.orgchemboulder.com/Labs/Handbook/NMRCoupling.pdf
\n\n[14] Solution from quantum mechanics? by @hengck23 \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93941#latest-543476
\n\n[15] Background information about factors affecting J-coupling by @phucco \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93979#latest-546341
\n\n[16] Background on Scalar Coupling Constant by @osmanyc \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93903#latest-542059
", "messages": [ { "id": 551285, "postDate": "2019-06-12T14:51:59.310Z", "content": "The purpose of this post is to share some resources I came across while studying the subject of this competition.
\n\nThey are intended to give an overall view of the concepts underlying this competition, thus they are more physics-oriented than ML-oriented. Some of these links have been taken from other discussion topics I enlisted in the Kaggle Discussions section below.
\n\nI hope this (certainly not exhaustive) list can be useful.
\n\nCheers!
\n\n[1] M.H. Levitt - \"Spin Dynamics: Basics of nuclear magnetic resonance\" (ISBN 978-0-470-51118-3)
\n\n[2] H. Günther - \"NMR Spectroscopy - Basic Principles, Concepts and Applications in Chemistry\" (ISBN: 978-3-527-33000-3)
\n\n[3] H. Fukui - \"The Theory of Nuclear Spin-Spin Couplings\" in Modern Magnetic Resonance. Springer, Dordrecht (2008) (DOI: https://doi.org/10.1007/1-4020-3910-7_9)
\n\n[4] S.A. Joyce et al. \"A first-principles theory of nuclear magnetic resonance J-coupling in solid state systems\" - J. Chem. Phys. 127, 204107 (2007) (DOI: https://doi.org/10.1063/1.2801984) (e-print: https://arxiv.org/pdf/0708.3589.pdf)
\n\n[5] Keith T. Butler et al. \"Machine learning for molecular and materials science\", Nature 559, 547–555 (2018)
\n\n[6] Proton NMR - Khan Academy \nhttps://www.khanacademy.org/science/organic-chemistry/spectroscopy-jay#proton-nmr
\n\n[7] Spin Coupling Constant (J-Coupling) [thanks @mddiaz ]\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y
\n\n[8] What factors affect coupling constants?\nhttps://socratic.org/questions/what-factors-affect-coupling-constants
\n\n[9] Spin-spin splitting and factors influencing coupling constant\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant
\n\n[10] What is shielding and deshielding in NMR? [Thanks @anjum48 ] \nhttps://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example
\n\n[11] Improving NMR methods to solve 3D molecular structure in solution (Ph.D. Thesis)\nhttps://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf
\n\n[12] DFT calculations of NMR indirect spin-spin coupling constants\nhttp://folk.uio.no/helgaker/talks/Fysikk_2001.pdf
\n\n[13] NMR Coupling Constants \nhttp://www.orgchemboulder.com/Labs/Handbook/NMRCoupling.pdf
\n\n[14] Solution from quantum mechanics? by @hengck23 \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93941#latest-543476
\n\n[15] Background information about factors affecting J-coupling by @phucco \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93979#latest-546341
\n\n[16] Background on Scalar Coupling Constant by @osmanyc \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93903#latest-542059
", "rawMarkdown": "The purpose of this post is to share some resources I came across while studying the subject of this competition.\n\nThey are intended to give an overall view of the concepts underlying this competition, thus they are more physics-oriented than ML-oriented. Some of these links have been taken from other discussion topics I enlisted in the *Kaggle Discussions* section below. \n\nI hope this (certainly not exhaustive) list can be useful.\n\nCheers!\n\n### **Books**\n\n[1] M.H. Levitt - *\"Spin Dynamics: Basics of nuclear magnetic resonance\"* (ISBN 978-0-470-51118-3)\n\n[2] H. Günther - *\"NMR Spectroscopy - Basic Principles, Concepts and Applications in Chemistry\"* (ISBN: 978-3-527-33000-3)\n\n### **Papers**\n\n[3] H. Fukui - *\"The Theory of Nuclear Spin-Spin Couplings\"* in *Modern Magnetic Resonance.* Springer, Dordrecht (2008) (DOI: https://doi.org/10.1007/1-4020-3910-7_9)\n\n[4] S.A. Joyce et al. *\"A first-principles theory of nuclear magnetic resonance J-coupling in solid state systems\"* - J. Chem. Phys. **127**, 204107 (2007) (DOI: https://doi.org/10.1063/1.2801984) (e-print: https://arxiv.org/pdf/0708.3589.pdf)\n\n[5] Keith T. Butler et al. *\"Machine learning for molecular and materials science\"*, Nature **559**, 547–555 (2018)\n\n### **Videos**\n\n[6] Proton NMR - Khan Academy \nhttps://www.khanacademy.org/science/organic-chemistry/spectroscopy-jay#proton-nmr\n\n[7] Spin Coupling Constant (J-Coupling) [thanks @mddiaz ]\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y\n\n\n### **Miscellanea (web-pages, thesis and other stuff)**\n\n[8] What factors affect coupling constants?\nhttps://socratic.org/questions/what-factors-affect-coupling-constants\n\n[9] Spin-spin splitting and factors influencing coupling constant\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant\n\n[10] What is shielding and deshielding in NMR? [Thanks @anjum48 ] \nhttps://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example\n\n[11] Improving NMR methods to solve 3D molecular structure in solution (Ph.D. Thesis)\nhttps://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf\n\n[12] DFT calculations of NMR indirect spin-spin coupling constants\nhttp://folk.uio.no/helgaker/talks/Fysikk_2001.pdf\n\n[13] NMR Coupling Constants \nhttp://www.orgchemboulder.com/Labs/Handbook/NMRCoupling.pdf\n\n### **Kaggle Discussions**\n\n[14] *Solution from quantum mechanics?* by @hengck23 \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93941#latest-543476\n\n[15] *Background information about factors affecting J-coupling* by @phucco \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93979#latest-546341\n\n[16] *Background on Scalar Coupling Constant* by @osmanyc \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93903#latest-542059", "votes": 72 }, { "id": 552328, "postDate": "2019-06-13T18:56:00.457Z", "content": "The best explanation about Scalar Coupling that I have found:\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y
", "rawMarkdown": "The best explanation about Scalar Coupling that I have found:\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y", "votes": 1 }, { "id": 578487, "postDate": "2019-07-17T18:44:42.477Z", "content": "Published 2 days ago, but behind a paywall: https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01570
\n\nA Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
\n\nA deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training dataset by an order of magnitude without additional cost.
", "rawMarkdown": "Published 2 days ago, but behind a paywall: https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01570\n\nA Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography\n\nA deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training dataset by an order of magnitude without additional cost.", "votes": 2 }, { "id": 551340, "postDate": "2019-06-12T15:48:44.690Z", "content": "I think accurately predicting the magnetic shielding effect in each direction for each atom is going to be key to the top scores. Here's a description of what shielding is https://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example
", "rawMarkdown": "I think accurately predicting the magnetic shielding effect in each direction for each atom is going to be key to the top scores. Here's a description of what shielding is https://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example", "votes": 2, "replies": [ { "id": 551354, "postDate": "2019-06-12T16:00:08.887Z", "content": "Just added to the list, thanks
", "rawMarkdown": "Just added to the list, thanks " }, { "id": 552383, "postDate": "2019-06-13T21:10:36.013Z", "content": "Chemical shift (magnetic shielding) doesn't correlate with J-coupling... C, CH, CH2 and CH3 will have different shielding AND different J-couplings (because of substitution effects), but I haven't seen any physics to show they are related.
\n\nDo you have evidence that chemical shift will help improve the models? If so, there are already several ML models out there that can accurately predict chemical shift from the structure.
", "rawMarkdown": "Chemical shift (magnetic shielding) doesn't correlate with J-coupling... C, CH, CH2 and CH3 will have different shielding AND different J-couplings (because of substitution effects), but I haven't seen any physics to show they are related.\n\nDo you have evidence that chemical shift will help improve the models? If so, there are already several ML models out there that can accurately predict chemical shift from the structure." } ] }, { "id": 555278, "postDate": "2019-06-18T17:01:03.547Z", "content": "Ah, didn't know spin coupling constant and scaler coupling constants are same. Thank you.
", "rawMarkdown": "Ah, didn't know spin coupling constant and scaler coupling constants are same. Thank you." }, { "id": 555272, "postDate": "2019-06-18T16:53:23.117Z", "content": "Thanks a lot for the post, Andrea!
\n\nI'm looking through several discussion and couldn't find a clear answer for how the scalar coupling constants were obtained in the training set. Or is this not important to know? As a chemist, I just want to know that those constants are physically sound, at least relatively. I imagine that this same method is used to obtain the actual scalar coupling constant for Mean Absolute Error calculation.
\n\nAny help is appreciated.
\n\nThanks,\nHung.
", "rawMarkdown": "Thanks a lot for the post, Andrea!\n\nI'm looking through several discussion and couldn't find a clear answer for how the scalar coupling constants were obtained in the training set. Or is this not important to know? As a chemist, I just want to know that those constants are physically sound, at least relatively. I imagine that this same method is used to obtain the actual scalar coupling constant for Mean Absolute Error calculation.\n\nAny help is appreciated.\n\nThanks,\nHung.", "replies": [ { "id": 555304, "postDate": "2019-06-18T18:01:02.333Z", "content": "We don't know exactly how they were obtained beyond some kind of quantum mechanical simulation.
\n\nThe calculated scalar couplings aren't \"accurate\". See https://www.kaggle.com/c/champs-scalar-coupling/discussion/94340#543634
", "rawMarkdown": "We don't know exactly how they were obtained beyond some kind of quantum mechanical simulation.\n\nThe calculated scalar couplings aren't \"accurate\". See https://www.kaggle.com/c/champs-scalar-coupling/discussion/94340#543634", "votes": 1 } ] }, { "id": 551292, "postDate": "2019-06-12T14:55:53.490Z", "content": "Great resources! Maybe to compliment the page, a compilated of the winners solution is a good idea.
", "rawMarkdown": "Great resources! Maybe to compliment the page, a compilated of the winners solution is a good idea." }, { "id": 559804, "postDate": "2019-06-24T16:04:30.267Z", "content": "Thanks for your sharing!\nIt helps me to understand technical terms.
", "rawMarkdown": "Thanks for your sharing!\nIt helps me to understand technical terms.", "isDeleted": true }, { "id": 584743, "postDate": "2019-07-26T12:10:05.267Z", "content": "Thanks a lot for the useful resources!
", "rawMarkdown": "Thanks a lot for the useful resources!" }, { "id": 564025, "postDate": "2019-06-28T22:55:43.903Z", "content": "Thank you for sharing.
", "rawMarkdown": "Thank you for sharing." }, { "id": 553831, "postDate": "2019-06-16T12:20:44.540Z", "content": "Thanks for sharing this list. 👍
", "rawMarkdown": "Thanks for sharing this list. 👍 " } ], "comments": [ { "id": 552328, "author_name": "MDDIAZ", "author_url": "", "post_date": "2019-06-13T18:56:00.457000", "content": "The best explanation about Scalar Coupling that I have found:\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y
", "votes": 1, "replies": [] }, { "id": 578487, "author_name": "phucco", "author_url": "", "post_date": "2019-07-17T18:44:42.477000", "content": "Published 2 days ago, but behind a paywall: https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01570
\n\nA Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
\n\nA deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training dataset by an order of magnitude without additional cost.
", "votes": 2, "replies": [] }, { "id": 551340, "author_name": "datasaurus", "author_url": "", "post_date": "2019-06-12T15:48:44.690000", "content": "I think accurately predicting the magnetic shielding effect in each direction for each atom is going to be key to the top scores. Here's a description of what shielding is https://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example
", "votes": 2, "replies": [ { "id": 551354, "author_name": "Andrea Politano", "author_url": "", "post_date": "2019-06-12T16:00:08.887000", "content": "Just added to the list, thanks
", "votes": 0, "replies": [] }, { "id": 552383, "author_name": "phucco", "author_url": "", "post_date": "2019-06-13T21:10:36.013000", "content": "Chemical shift (magnetic shielding) doesn't correlate with J-coupling... C, CH, CH2 and CH3 will have different shielding AND different J-couplings (because of substitution effects), but I haven't seen any physics to show they are related.
\n\nDo you have evidence that chemical shift will help improve the models? If so, there are already several ML models out there that can accurately predict chemical shift from the structure.
", "votes": 0, "replies": [] } ] }, { "id": 555278, "author_name": "Tanmay Pandey", "author_url": "", "post_date": "2019-06-18T17:01:03.547000", "content": "Ah, didn't know spin coupling constant and scaler coupling constants are same. Thank you.
", "votes": 0, "replies": [] }, { "id": 555272, "author_name": "Hung Phan", "author_url": "", "post_date": "2019-06-18T16:53:23.117000", "content": "Thanks a lot for the post, Andrea!
\n\nI'm looking through several discussion and couldn't find a clear answer for how the scalar coupling constants were obtained in the training set. Or is this not important to know? As a chemist, I just want to know that those constants are physically sound, at least relatively. I imagine that this same method is used to obtain the actual scalar coupling constant for Mean Absolute Error calculation.
\n\nAny help is appreciated.
\n\nThanks,\nHung.
", "votes": 0, "replies": [ { "id": 555304, "author_name": "phucco", "author_url": "", "post_date": "2019-06-18T18:01:02.333000", "content": "We don't know exactly how they were obtained beyond some kind of quantum mechanical simulation.
\n\nThe calculated scalar couplings aren't \"accurate\". See https://www.kaggle.com/c/champs-scalar-coupling/discussion/94340#543634
", "votes": 1, "replies": [] } ] }, { "id": 551292, "author_name": "Brun", "author_url": "", "post_date": "2019-06-12T14:55:53.490000", "content": "Great resources! Maybe to compliment the page, a compilated of the winners solution is a good idea.
", "votes": 0, "replies": [] }, { "id": 559804, "author_name": "", "author_url": "", "post_date": "2019-06-24T16:04:30.267000", "content": "Thanks for your sharing!\nIt helps me to understand technical terms.
", "votes": 0, "replies": [] }, { "id": 584743, "author_name": "Raphael Peer", "author_url": "", "post_date": "2019-07-26T12:10:05.267000", "content": "Thanks a lot for the useful resources!
", "votes": 0, "replies": [] }, { "id": 564025, "author_name": "Youngsoo Lee", "author_url": "", "post_date": "2019-06-28T22:55:43.903000", "content": "Thank you for sharing.
", "votes": 0, "replies": [] }, { "id": 553831, "author_name": "Yassine Alouini", "author_url": "", "post_date": "2019-06-16T12:20:44.540000", "content": "Thanks for sharing this list. 👍
", "votes": 0, "replies": [] } ], "raw_markdown_by_id": { "551285": "The purpose of this post is to share some resources I came across while studying the subject of this competition.\n\nThey are intended to give an overall view of the concepts underlying this competition, thus they are more physics-oriented than ML-oriented. Some of these links have been taken from other discussion topics I enlisted in the *Kaggle Discussions* section below. \n\nI hope this (certainly not exhaustive) list can be useful.\n\nCheers!\n\n### **Books**\n\n[1] M.H. Levitt - *\"Spin Dynamics: Basics of nuclear magnetic resonance\"* (ISBN 978-0-470-51118-3)\n\n[2] H. Günther - *\"NMR Spectroscopy - Basic Principles, Concepts and Applications in Chemistry\"* (ISBN: 978-3-527-33000-3)\n\n### **Papers**\n\n[3] H. Fukui - *\"The Theory of Nuclear Spin-Spin Couplings\"* in *Modern Magnetic Resonance.* Springer, Dordrecht (2008) (DOI: https://doi.org/10.1007/1-4020-3910-7_9)\n\n[4] S.A. Joyce et al. *\"A first-principles theory of nuclear magnetic resonance J-coupling in solid state systems\"* - J. Chem. Phys. **127**, 204107 (2007) (DOI: https://doi.org/10.1063/1.2801984) (e-print: https://arxiv.org/pdf/0708.3589.pdf)\n\n[5] Keith T. Butler et al. *\"Machine learning for molecular and materials science\"*, Nature **559**, 547–555 (2018)\n\n### **Videos**\n\n[6] Proton NMR - Khan Academy \nhttps://www.khanacademy.org/science/organic-chemistry/spectroscopy-jay#proton-nmr\n\n[7] Spin Coupling Constant (J-Coupling) [thanks @mddiaz ]\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y\n\n\n### **Miscellanea (web-pages, thesis and other stuff)**\n\n[8] What factors affect coupling constants?\nhttps://socratic.org/questions/what-factors-affect-coupling-constants\n\n[9] Spin-spin splitting and factors influencing coupling constant\nhttps://www.pharmatutor.org/pharma-analysis/spin-spin-splitting-and-factors-influencing-coupling-constant\n\n[10] What is shielding and deshielding in NMR? [Thanks @anjum48 ] \nhttps://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example\n\n[11] Improving NMR methods to solve 3D molecular structure in solution (Ph.D. Thesis)\nhttps://research-information.bristol.ac.uk/files/178198056/Final_Copy_2018_11_06_Dickson_C_PhD.pdf\n\n[12] DFT calculations of NMR indirect spin-spin coupling constants\nhttp://folk.uio.no/helgaker/talks/Fysikk_2001.pdf\n\n[13] NMR Coupling Constants \nhttp://www.orgchemboulder.com/Labs/Handbook/NMRCoupling.pdf\n\n### **Kaggle Discussions**\n\n[14] *Solution from quantum mechanics?* by @hengck23 \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93941#latest-543476\n\n[15] *Background information about factors affecting J-coupling* by @phucco \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93979#latest-546341\n\n[16] *Background on Scalar Coupling Constant* by @osmanyc \nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93903#latest-542059", "552328": "The best explanation about Scalar Coupling that I have found:\nhttps://www.youtube.com/watch?v=CUI9bWH1i1Y", "578487": "Published 2 days ago, but behind a paywall: https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01570\n\nA Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography\n\nA deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training dataset by an order of magnitude without additional cost.", "551340": "I think accurately predicting the magnetic shielding effect in each direction for each atom is going to be key to the top scores. Here's a description of what shielding is https://socratic.org/questions/what-is-shielding-and-deshielding-in-nmr-can-you-give-me-an-example", "555278": "Ah, didn't know spin coupling constant and scaler coupling constants are same. Thank you.", "555272": "Thanks a lot for the post, Andrea!\n\nI'm looking through several discussion and couldn't find a clear answer for how the scalar coupling constants were obtained in the training set. Or is this not important to know? As a chemist, I just want to know that those constants are physically sound, at least relatively. I imagine that this same method is used to obtain the actual scalar coupling constant for Mean Absolute Error calculation.\n\nAny help is appreciated.\n\nThanks,\nHung.", "551292": "Great resources! Maybe to compliment the page, a compilated of the winners solution is a good idea.", "559804": "Thanks for your sharing!\nIt helps me to understand technical terms.", "584743": "Thanks a lot for the useful resources!", "564025": "Thank you for sharing.", "553831": "Thanks for sharing this list. 👍 " } }