Predicting organic reaction outcomes with weisfeiler-lehman network
The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution utilizes reaction templates to limit the space, but it suffers f...
Main Authors: | , , , |
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Other Authors: | , , |
Format: | Article |
Language: | English |
Published: |
Neural Information Processing Systems Foundation, Inc.,
2021-04-14T20:20:07Z.
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Subjects: | |
Online Access: | Get fulltext |