Invention Application
- Patent Title: Systems and Methods for Determining Molecular Properties with Atomic-Orbital-Based Features
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Application No.: US17332951Application Date: 2021-05-27
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Publication No.: US20220165364A1Publication Date: 2022-05-26
- Inventor: 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
- Applicant: California Institute of Technology , Entos, Inc.
- Applicant Address: US CA Pasadena; US CA Los Angeles
- Assignee: California Institute of Technology,Entos, Inc.
- Current Assignee: California Institute of Technology,Entos, Inc.
- Current Assignee Address: US CA Pasadena; US CA Los Angeles
- Main IPC: G16C10/00
- IPC: G16C10/00 ; G16C20/70
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.
Information query
