A graph-convolutional neural network model for the prediction of chemical reactivity
Abstract
We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2019
- Source ID
- 10.1039/c8sc04228d
Entities
People
- Connor W. Coley
- Klavs F. Jensen
- Luke Rogers
- Regina Barzilay
- Timothy F. Jamison
- Tommi S. Jaakkola
- Wengong Jin
- William H. Green
Organizations
- Defense Advanced Research Projects Agency
- MIT Computer Science and Artificial Intelligence Laboratory
- Massachusetts Institute of Technology
- National Science Foundation
- United States Army
- University of Cambridge
- Yusuf Hamied Department of Chemistry