Predicting organic reaction outcomes with weisfeiler-lehman network

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...

Full description

Bibliographic Details
Main Authors: Jin, Wengong (Author), Coley, Connor Wilson (Author), Barzilay, Regina (Author), Jaakkola, Tommi S (Author)
Other Authors: Massachusetts Institute of Technology. Computer Science and Artificial Intelligence Laboratory (Contributor), Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor), Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science (Contributor)
Format: Article
Language:English
Published: Neural Information Processing Systems Foundation, Inc., 2021-04-14T20:20:07Z.
Subjects:
Article
Online Access:Get fulltext

Internet

Get fulltext

Similar Items