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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