Title:
ESTIMATION DEVICE, TRAINING DEVICE, ESTIMATION METHOD, GENERATION METHOD AND PROGRAM
Document Type and Number:
WIPO Patent Application WO/2022/163629
Kind Code:
A1
Abstract:
[Problem] To estimate HOMO energy with high accuracy and at low calculation cost. [Solution] The estimation device comprises one or a plurality of memories and one or a plurality of processors. The one or plurality of processors acquires, from a graph including a first feature amount related to a molecule, a second feature amount acquired on the basis of a first principle calculation and relating to energy allocated to atoms constituting the molecule, and acquires, on the basis of the graph and the second feature amount, a third feature amount related to one or a plurality of types of energy of the molecule.
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Inventors:
SHINAGAWA CHIKASHI (JP)
YAMAGUCHI TAIKI (JP)
YAMAGUCHI TAIKI (JP)
Application Number:
PCT/JP2022/002604
Publication Date:
August 04, 2022
Filing Date:
January 25, 2022
Export Citation:
Assignee:
PREFERRED NETWORKS INC (JP)
International Classes:
G16C20/30; G06N3/08; G06N20/00; G16C20/70
Foreign References:
| JP2011173821A | 2011-09-08 | |||
| JP2004004230A | 2004-01-08 | |||
| JP2021117798A | 2021-08-10 |
Other References:
TSUBAKI MASASHI, MIZOGUCHI TERUYASU: "Fast and Accurate Molecular Property Prediction: Learning Atomic Interactions and Potentials with Neural Networks", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, vol. 9, no. 19, 4 October 2018 (2018-10-04), American Chemical Society, US, pages 5733 - 5741, XP055956654, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b01837
HIROYUKI MATSUI, OKADA TOMOHARU: "Machine-Learning-Assisted Design Tool for Semiconducting and Fluorescent Molecules", THE 67TH JSAP SPRING MEETING 2020, 12 March 2020 (2020-03-12), pages 10 - 115, XP055956660, Retrieved from the Internet [retrieved on 20220831]
HIROYUKI MATSUI, OKADA TOMOHARU: "Machine-Learning-Assisted Design Tool for Semiconducting and Fluorescent Molecules", THE 67TH JSAP SPRING MEETING 2020, 12 March 2020 (2020-03-12), pages 10 - 115, XP055956660, Retrieved from the Internet
Attorney, Agent or Firm:
NAKAMURA Yukitaka et al. (JP)
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