Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification
<jats:p>We develop Bayesian Chemical Reaction Neural Network (B-CRNN), a method to infer chemical reaction models and provide the associated uncertainty purely from data without prior knowledge of reaction templates.</jats:p>
| 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/1721.1/148449 |
| _version_ | 1826200978455527424 |
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| author | Li, Qiaofeng Chen, Huaibo Koenig, Benjamin C Deng, Sili |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Li, Qiaofeng Chen, Huaibo Koenig, Benjamin C Deng, Sili |
| author_sort | Li, Qiaofeng |
| collection | MIT |
| description | <jats:p>We develop Bayesian Chemical Reaction Neural Network (B-CRNN), a method to infer chemical reaction models and provide the associated uncertainty purely from data without prior knowledge of reaction templates.</jats:p> |
| first_indexed | 2024-09-23T11:44:42Z |
| format | Article |
| id | mit-1721.1/148449 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:44:42Z |
| publishDate | 2023 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1484492024-01-10T18:22:01Z Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification Li, Qiaofeng Chen, Huaibo Koenig, Benjamin C Deng, Sili Massachusetts Institute of Technology. Department of Mechanical Engineering <jats:p>We develop Bayesian Chemical Reaction Neural Network (B-CRNN), a method to infer chemical reaction models and provide the associated uncertainty purely from data without prior knowledge of reaction templates.</jats:p> 2023-03-09T19:06:40Z 2023-03-09T19:06:40Z 2023-02-01 2023-03-09T18:43:52Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/148449 Li, Qiaofeng, Chen, Huaibo, Koenig, Benjamin C and Deng, Sili. 2023. "Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification." Physical Chemistry Chemical Physics, 25 (5). en 10.1039/d2cp05083h Physical Chemistry Chemical Physics Creative Commons Attribution NonCommercial License 3.0 https://creativecommons.org/licenses/by-nc/3.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry (RSC) |
| spellingShingle | Li, Qiaofeng Chen, Huaibo Koenig, Benjamin C Deng, Sili Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| title | Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| title_full | Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| title_fullStr | Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| title_full_unstemmed | Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| title_short | Bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| title_sort | bayesian chemical reaction neural network for autonomous kinetic uncertainty quantification |
| url | https://hdl.handle.net/1721.1/148449 |
| work_keys_str_mv | AT liqiaofeng bayesianchemicalreactionneuralnetworkforautonomouskineticuncertaintyquantification AT chenhuaibo bayesianchemicalreactionneuralnetworkforautonomouskineticuncertaintyquantification AT koenigbenjaminc bayesianchemicalreactionneuralnetworkforautonomouskineticuncertaintyquantification AT dengsili bayesianchemicalreactionneuralnetworkforautonomouskineticuncertaintyquantification |