Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Abstract
We introduce a modular, chemically inspired deep neural network model for prediction of several atomic and molecular properties.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 02, 2019
- Source ID
- 10.1126/sciadv.aav6490
Entities
People
- Jerzy Leszczynski
- Justin S Smith
- Olexandr Isayev
- Roman I. Zubatyuk
Organizations
- Jackson State University
- Los Alamos National Laboratory
- National Nuclear Security Administration
- National Science Foundation
- Office of Naval Research
- University of North Carolina at Chapel Hill