Multi-fidelity prediction of molecular optical peaks with deep learning
Abstract
A multi-fidelity deep learning approach that utilizes data from both experiments and physics-based calculations predicts molecular absorption peaks with higher accuracy and generalizability than existing methods.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d1sc05677h
Entities
People
- Kevin P. Greenman
- Rafael Gómez-Bombarelli
- William H. Green
Organizations
- Defense Advanced Research Projects Agency
- Division of Graduate Education
- Massachusetts Institute of Technology