Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
The field of predictive chemistry relates to the development of models able to describe how molecules interact and react. It encompasses the long-standing task of computer-aided retrosynthesis, but is far more reaching and ambitious in its goals. In this review, we summarize several areas where pr...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry (RSC)
2023
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| Online Access: | https://hdl.handle.net/1721.1/148455 |
| _version_ | 1826204899111600128 |
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| author | Tu, Zhengkai Stuyver, Thijs Coley, Connor W |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Tu, Zhengkai Stuyver, Thijs Coley, Connor W |
| author_sort | Tu, Zhengkai |
| collection | MIT |
| description | The field of predictive chemistry relates to the development of models able to describe how molecules
interact and react. It encompasses the long-standing task of computer-aided retrosynthesis, but is far
more reaching and ambitious in its goals. In this review, we summarize several areas where predictive
chemistry models hold the potential to accelerate the deployment, development, and discovery of
organic reactions and advance synthetic chemistry. |
| first_indexed | 2024-09-23T13:03:07Z |
| format | Article |
| id | mit-1721.1/148455 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T13:03:07Z |
| publishDate | 2023 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1484552023-03-10T03:26:22Z Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery Tu, Zhengkai Stuyver, Thijs Coley, Connor W Massachusetts Institute of Technology. Department of Chemical Engineering The field of predictive chemistry relates to the development of models able to describe how molecules interact and react. It encompasses the long-standing task of computer-aided retrosynthesis, but is far more reaching and ambitious in its goals. In this review, we summarize several areas where predictive chemistry models hold the potential to accelerate the deployment, development, and discovery of organic reactions and advance synthetic chemistry. 2023-03-09T19:52:37Z 2023-03-09T19:52:37Z 2023-01-04 2023-03-09T19:49:22Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/148455 Tu, Zhengkai, Stuyver, Thijs and Coley, Connor W. 2023. "Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery." Chemical Science, 14 (2). en 10.1039/d2sc05089g Chemical Science Creative Commons Attribution 4.0 International license https://creativecommons.org/licenses/by/4.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry (RSC) |
| spellingShingle | Tu, Zhengkai Stuyver, Thijs Coley, Connor W Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery |
| title | Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery |
| title_full | Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery |
| title_fullStr | Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery |
| title_full_unstemmed | Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery |
| title_short | Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery |
| title_sort | predictive chemistry machine learning for reaction deployment reaction development and reaction discovery |
| url | https://hdl.handle.net/1721.1/148455 |
| work_keys_str_mv | AT tuzhengkai predictivechemistrymachinelearningforreactiondeploymentreactiondevelopmentandreactiondiscovery AT stuyverthijs predictivechemistrymachinelearningforreactiondeploymentreactiondevelopmentandreactiondiscovery AT coleyconnorw predictivechemistrymachinelearningforreactiondeploymentreactiondevelopmentandreactiondiscovery |