The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Jul. 30, 2019
Filed:
Dec. 30, 2015
International Business Machines Corporation, Armonk, NY (US);
Hsiang H. Hsu, Kanagawa, JP;
Gakuto Kurata, Tokyo, JP;
Koji Masuda, Kanagawa, JP;
Shigeru Nakagawa, Tokyo, JP;
Hajime Nakamura, Kanagawa-ken, JP;
Seiji Takeda, Tokyo, JP;
International Business Machines Corporation, Armonk, NY (US);
Abstract
A method and system are provided for predicting chemical structures. The method includes receiving, at a user interface, intended structural feature values and intended chemical property values, as vectors. The method further includes constructing, by a hardware processor, a prediction model, wherein the prediction model predicts other structural feature values from the intended structural feature values and the intended chemical property values, and automatically configuring, by the hardware processor, at least one chemical structure candidate from the other structural feature vectors. The method additionally includes evaluating the at least one chemical structure candidate to determine structural feature values and chemical property values of the at least one chemical structure candidate and performing, by the hardware processor, machine learning of a chemical structure predicting system based on the evaluated structural feature values and the evaluated chemical property values of the at least one chemical structure candidate.