SYSTEMS AND METHODS FOR DETERMINING MOLECULAR STRUCTURES WITH MOLECULAR-ORBITAL-BASED FEATURES

SYSTEMS AND METHODS FOR DETERMINING MOLECULAR STRUCTURES WITH MOLECULAR-ORBITAL-BASED FEATURES

Systems and methods for determining molecular structures based on molecular-orbital- based (MOB) features are described. MOB features can be utilized in combination with machine-learning methods to predict accurate properties, such as quantum mechanical energy, of molecular systems. L'invention...

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Hauptverfasser: WELBORN, Matthew, KOVACHKI, Nikola, DING, Feizhi, MILLER, Thomas, BUROV, Dmitry, CHENG, Lixue, LEE, Sebastian, HUSCH, Tamara, ANANDKUMAR, Anima, SONG, Jialin, LALE, Ali, THE, Ying Shi, QIAO, Zhuoran
Format: Patent
Sprache:eng ; fre
Schlagworte:
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
PHYSICS
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Zusammenfassung:Systems and methods for determining molecular structures based on molecular-orbital- based (MOB) features are described. MOB 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 à base d'orbitales moléculaires (MOB). Des caractéristiques MOB 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.