Molecular Representation: Going Long on Fingerprints
Machine learning for chemistry requires a strategy for representing (featurizing) molecules. In this issue of Chem, Sandfort et al. describe an approach that concatenates 24 fingerprint representations into 71,375-dimensional vectors, which are then used for a variety of supervised learning tasks re...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Elsevier BV
2021
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| Online Access: | https://hdl.handle.net/1721.1/131240 |
| _version_ | 1826212231050690560 |
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| author | Pattanaik, Lagnajit Coley, Connor Wilson |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Pattanaik, Lagnajit Coley, Connor Wilson |
| author_sort | Pattanaik, Lagnajit |
| collection | MIT |
| description | Machine learning for chemistry requires a strategy for representing (featurizing) molecules. In this issue of Chem, Sandfort et al. describe an approach that concatenates 24 fingerprint representations into 71,375-dimensional vectors, which are then used for a variety of supervised learning tasks related to chemical reactivity. |
| first_indexed | 2024-09-23T15:18:08Z |
| format | Article |
| id | mit-1721.1/131240 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T15:18:08Z |
| publishDate | 2021 |
| publisher | Elsevier BV |
| record_format | dspace |
| spelling | mit-1721.1/1312402022-09-29T14:04:38Z Molecular Representation: Going Long on Fingerprints Pattanaik, Lagnajit Coley, Connor Wilson Massachusetts Institute of Technology. Department of Chemical Engineering Machine learning for chemistry requires a strategy for representing (featurizing) molecules. In this issue of Chem, Sandfort et al. describe an approach that concatenates 24 fingerprint representations into 71,375-dimensional vectors, which are then used for a variety of supervised learning tasks related to chemical reactivity. 2021-09-03T16:33:12Z 2021-09-03T16:33:12Z 2020-05 2021-09-03T14:55:44Z Article http://purl.org/eprint/type/JournalArticle 2451-9294 https://hdl.handle.net/1721.1/131240 Pattanaik, Lagnajit and Connor W. Coley. "Molecular Representation: Going Long on Fingerprints." Chem 6, 6 (June 2020): 1204-1207. © 2020 Elsevier Inc en http://dx.doi.org/10.1016/j.chempr.2020.05.002 Chem Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Elsevier BV Elsevier |
| spellingShingle | Pattanaik, Lagnajit Coley, Connor Wilson Molecular Representation: Going Long on Fingerprints |
| title | Molecular Representation: Going Long on Fingerprints |
| title_full | Molecular Representation: Going Long on Fingerprints |
| title_fullStr | Molecular Representation: Going Long on Fingerprints |
| title_full_unstemmed | Molecular Representation: Going Long on Fingerprints |
| title_short | Molecular Representation: Going Long on Fingerprints |
| title_sort | molecular representation going long on fingerprints |
| url | https://hdl.handle.net/1721.1/131240 |
| work_keys_str_mv | AT pattanaiklagnajit molecularrepresentationgoinglongonfingerprints AT coleyconnorwilson molecularrepresentationgoinglongonfingerprints |