SYSTEM FOR GENERATING COMPOUND STRUCTURE REPRESENTATION

A structure model includes a first encoder that converts a compound structure representation to a real number vector and a first decoder that estimates the compound structure representation from the real number vector resulting from the conversion by the first encoder. A structure-property relations...

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Bibliographic Details
Main Authors ASAHARA, Akinori, OSAKABE, Yoshihiro
Format Patent
LanguageEnglish
French
German
Published 12.06.2024
Subjects
CALCULATING
COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
COMPUTING
COUNTING
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
PHYSICS
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Summary:A structure model includes a first encoder that converts a compound structure representation to a real number vector and a first decoder that estimates the compound structure representation from the real number vector resulting from the conversion by the first encoder. A structure-property relationship model includes a second encoder that converts, to a real number vector, an extended vector including, as components, the real number vector generated by the first encoder and a target value vector including target values of one or more physical property values and a second decoder that estimates the extended vector from the real number vector generated by the second encoder.
Bibliography:Application Number: EP20210796144