Δ2 machine learning for reaction property prediction
Abstract
Newly developed Δ2-learning models enable state-of-the-art accuracy in predicting the properties of chemical reactions.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2023
- Source ID
- 10.1039/d3sc02408c
Entities
People
- Brett Savoie
- Dylan M. Anstine
- Olexandr Isayev
- Qiyuan Zhao
Organizations
- Carnegie Mellon University
- Purdue University
- United States Naval Research Laboratory