![\"Slide](\"https://www.googleapis.com/download/storage/v1/b/kaggle-user-content/o/inbox%2F224674%2F53f40ec4718c0dab9c0eb747728925ae%2Fslide%201.png?generation=1567084000793466&alt=media\")
I used SchNet models from SchNetPack. The notebook for 1JHN is available from this link.
\n\n
![\"Slide](\"https://www.googleapis.com/download/storage/v1/b/kaggle-user-content/o/inbox%2F224674%2F819fdf2b2b7d03dbbc49d6502139e628%2Fslide%202.png?generation=1567084094339157&alt=media\")
![\"Slide](\"https://www.googleapis.com/download/storage/v1/b/kaggle-user-content/o/inbox%2F224674%2F9f6e3dbdd63a073dd7e7fb4f4f7ba64b%2Fslide%203.png?generation=1567084180507117&alt=media\")
![\"Slide](\"https://www.googleapis.com/download/storage/v1/b/kaggle-user-content/o/inbox%2F224674%2Ffc2292ec0d8065469d092414fce5c9ec%2Fslide%204.png?generation=1567084247618833&alt=media\")
![\"Slide](\"https://www.googleapis.com/download/storage/v1/b/kaggle-user-content/o/inbox%2F224674%2F3708ad0cf1709d6c7abdcf863beb401c%2Fslide%205.png?generation=1567119800569793&alt=media\")
Potential Energy\nChemical Shielding
", "messages": [ { "id": "611846", "postDate": "08/29/2019 13:13:52", "content": "I used SchNet models from SchNetPack. The notebook for 1JHN is available from this link.
\n\n
Potential Energy\nChemical Shielding
", "rawMarkdown": "I used SchNet models from SchNetPack. The notebook for 1JHN is available from [this link](https://www.kaggle.com/tonyyy/vanilla-schnet).\n\n\n\n\n\n \n\n\n\n\n\n## Related Kernels\n[Potential Energy](https://www.kaggle.com/tonyyy/schnet-champs)\n[Chemical Shielding](https://www.kaggle.com/tonyyy/schnet-magnetic-shielding)", "votes": null }, { "id": "611913", "postDate": "08/29/2019 13:54:42", "content": "We were so afraid of your next sub that never came. Why didn't you pursue this further?
", "rawMarkdown": "We were so afraid of your next sub that never came. Why didn't you pursue this further?", "votes": null }, { "id": "611942", "postDate": "08/29/2019 14:10:51", "content": "We looked at SchNet during the last week of the competition, but determined that it would take too long to build a decent model. However, it did seem to offer perhaps the best fit for the problem. Lgb could only take us so far ~ -2.1, so we evaluated other options, of which SchNet seemed the best. Wish we had started with it a month before.
", "rawMarkdown": "We looked at SchNet during the last week of the competition, but determined that it would take too long to build a decent model. However, it did seem to offer perhaps the best fit for the problem. Lgb could only take us so far ~ -2.1, so we evaluated other options, of which SchNet seemed the best. Wish we had started with it a month before.", "votes": null }, { "id": "611955", "postDate": "08/29/2019 14:21:39", "content": "Looking forward to read that notebook and have a great SchNet baseline :)
", "rawMarkdown": "Looking forward to read that notebook and have a great SchNet baseline :)", "votes": null }, { "id": "612482", "postDate": "08/29/2019 20:13:58", "content": "The notebook for 1JHN: https://www.kaggle.com/tonyyy/vanilla-schnet
", "rawMarkdown": "The notebook for 1JHN: https://www.kaggle.com/tonyyy/vanilla-schnet", "votes": null }, { "id": "612635", "postDate": "08/29/2019 23:05:46", "content": "I have added my results.
", "rawMarkdown": "I have added my results.", "votes": null }, { "id": "612689", "postDate": "08/30/2019 00:14:20", "content": "Thanks for the share and notebook @tonyyy , very insightful.
", "rawMarkdown": "Thanks for the share and notebook @tonyyy , very insightful.", "votes": null } ], "comments": [ { "id": 611913, "author_name": "cpmpml", "author_url": "", "post_date": "08/29/2019 13:54:42", "content": "We were so afraid of your next sub that never came. Why didn't you pursue this further?
", "votes": null, "replies": [] }, { "id": 611942, "author_name": "wjholst", "author_url": "", "post_date": "08/29/2019 14:10:51", "content": "We looked at SchNet during the last week of the competition, but determined that it would take too long to build a decent model. However, it did seem to offer perhaps the best fit for the problem. Lgb could only take us so far ~ -2.1, so we evaluated other options, of which SchNet seemed the best. Wish we had started with it a month before.
", "votes": null, "replies": [] }, { "id": 611955, "author_name": "jesucristo", "author_url": "", "post_date": "08/29/2019 14:21:39", "content": "Looking forward to read that notebook and have a great SchNet baseline :)
", "votes": null, "replies": [] }, { "id": 612482, "author_name": "tonyyy", "author_url": "", "post_date": "08/29/2019 20:13:58", "content": "The notebook for 1JHN: https://www.kaggle.com/tonyyy/vanilla-schnet
", "votes": null, "replies": [] }, { "id": 612635, "author_name": "tonyyy", "author_url": "", "post_date": "08/29/2019 23:05:46", "content": "I have added my results.
", "votes": null, "replies": [] }, { "id": 612689, "author_name": "michelml", "author_url": "", "post_date": "08/30/2019 00:14:20", "content": "Thanks for the share and notebook @tonyyy , very insightful.
", "votes": null, "replies": [] } ], "raw_markdown_by_id": { "611846": "I used SchNet models from SchNetPack. The notebook for 1JHN is available from [this link](https://www.kaggle.com/tonyyy/vanilla-schnet).\n\n\n\n\n\n \n\n\n\n\n\n## Related Kernels\n[Potential Energy](https://www.kaggle.com/tonyyy/schnet-champs)\n[Chemical Shielding](https://www.kaggle.com/tonyyy/schnet-magnetic-shielding)", "611913": "We were so afraid of your next sub that never came. Why didn't you pursue this further?", "611942": "We looked at SchNet during the last week of the competition, but determined that it would take too long to build a decent model. However, it did seem to offer perhaps the best fit for the problem. Lgb could only take us so far ~ -2.1, so we evaluated other options, of which SchNet seemed the best. Wish we had started with it a month before.", "611955": "Looking forward to read that notebook and have a great SchNet baseline :)", "612482": "The notebook for 1JHN: https://www.kaggle.com/tonyyy/vanilla-schnet", "612635": "I have added my results.", "612689": "Thanks for the share and notebook @tonyyy , very insightful." }, "source": "existing_discussion", "complete": true, "competition_id": 14313, "competition_slug": "champs-scalar-coupling", "team_id": 3228704, "solution_url": "/competitions/champs-scalar-coupling/writeups/vanilla-schnet-tony-y-22nd-place-solution-vanilla-" }