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: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry (RSC)
2021
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| Online Access: | https://hdl.handle.net/1721.1/135165 |