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. L'i...

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Bibliographic Details
Main Authors ANANDKUMAR, Animashree, BYGRAVE, Peter John, SMITH, Daniel George, MILLER, Thomas Francis, MANBY, Frederick Roy, DING, Feizhi, SIRUMALLA, Sai Krishna, CHRISTENSEN, Anders Steen, WELBORN, Matthew Gregory, QIAO, Zhuoran
Format Patent
LanguageEnglish
French
Published 02.12.2021
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. L'invention concerne des systèmes et des procédés permettant de déterminer des structures moléculaires sur la base de caractéristiques basées sur les orbitales atomiques. Des caractéristiques basées sur les orbitales atomiques peuvent être utilisées en combinaison avec des procédés d'apprentissage automatique pour prédire des propriétés précises, telles que l'énergie mécanique quantique, de systèmes moléculaires.
Bibliography:Application Number: WO2021US34651