A graph-convolutional neural network model for the prediction of chemical reactivity
© 2019 The Royal Society of Chemistry. We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s). The prediction task is factored into two stages comparable to manual expert approaches: considering possible sites of reactiv...
Main Authors: | Coley, Connor W., Jin, Wengong, Rogers, Luke, Jamison, Timothy F., Jaakkola, Tommi S., Green, William H., Barzilay, Regina, Jensen, Klavs F. |
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Other Authors: | Massachusetts Institute of Technology. Department of Chemical Engineering |
Format: | Article |
Language: | English |
Published: |
Royal Society of Chemistry (RSC)
2022
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Online Access: | https://hdl.handle.net/1721.1/135165.2 |
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