Abstract: Systems and methods for determining molecular structures based on atomic-orbital-based features are described. Atomic-orbital-based features can be utilized in combination with machine-learning methods to predict accurate properties, such as quantum mechanical energy, of molecular systems.
Type:
Application
Filed:
May 27, 2021
Publication date:
May 26, 2022
Applicants:
California Institute of Technology, Entos, Inc.
Inventors:
Zhuoran Qiao, Animashree Anandkumar, Thomas Francis Miller, Matthew Gregory Welborn, Frederick Roy Manby, Feizhi Ding, Daniel George Smith, Peter John Bygrave, Sai Krishna Sirumalla, Anders Steen Christensen