SYSTEMS AND METHODS FOR DETERMINING MOLECULAR PROPERTIES WITH ATOMIC-ORBITAL-BASED FEATURES

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.

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Bibliographic Details
Main Authors ANANDKUMAR, Animashree, BYGRAVE, Peter John, MILLER, Thomas Francis, III, SMITH, Daniel George, MANBY, Frederick Roy, DING, Feizhi, SIRUMALLA, Sai Krishna, CHRISTENSEN, Anders Steen, WELBORN, Matthew Gregory, QIAO, Zhuoran
Format Patent
LanguageEnglish
French
German
Published 05.04.2023
Subjects
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
PHYSICS
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Summary: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.
Bibliography:Application Number: EP20210811865