A graph representation of molecular ensembles for polymer property prediction
<jats:p>A graph representation that captures critical features of polymeric materials and an associated graph neural network achieve superior accuracy to off-the-shelf cheminformatics methodologies.</jats:p>
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry (RSC)
2022
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| Online Access: | https://hdl.handle.net/1721.1/146009 |
| _version_ | 1826205704880390144 |
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| author | Aldeghi, Matteo Coley, Connor W |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Aldeghi, Matteo Coley, Connor W |
| author_sort | Aldeghi, Matteo |
| collection | MIT |
| description | <jats:p>A graph representation that captures critical features of polymeric materials and an associated graph neural network achieve superior accuracy to off-the-shelf cheminformatics methodologies.</jats:p> |
| first_indexed | 2024-09-23T13:17:16Z |
| format | Article |
| id | mit-1721.1/146009 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T13:17:16Z |
| publishDate | 2022 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1460092022-10-28T03:22:11Z A graph representation of molecular ensembles for polymer property prediction Aldeghi, Matteo Coley, Connor W Massachusetts Institute of Technology. Department of Chemical Engineering Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science <jats:p>A graph representation that captures critical features of polymeric materials and an associated graph neural network achieve superior accuracy to off-the-shelf cheminformatics methodologies.</jats:p> 2022-10-27T13:10:13Z 2022-10-27T13:10:13Z 2022-05-17 2022-10-27T13:05:00Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/146009 Aldeghi, Matteo and Coley, Connor W. 2022. "A graph representation of molecular ensembles for polymer property prediction." Chemical Science, 13 (35). en 10.1039/d2sc02839e Chemical Science 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 | Aldeghi, Matteo Coley, Connor W A graph representation of molecular ensembles for polymer property prediction |
| title | A graph representation of molecular ensembles for polymer property prediction |
| title_full | A graph representation of molecular ensembles for polymer property prediction |
| title_fullStr | A graph representation of molecular ensembles for polymer property prediction |
| title_full_unstemmed | A graph representation of molecular ensembles for polymer property prediction |
| title_short | A graph representation of molecular ensembles for polymer property prediction |
| title_sort | graph representation of molecular ensembles for polymer property prediction |
| url | https://hdl.handle.net/1721.1/146009 |
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