Title:
CRYSTAL FORM PREDICTION DEVICE, CRYSTAL FORM PREDICTION METHOD, NEURAL NETWORK MODEL PRODUCTION METHOD, AND PROGRAM
Document Type and Number:
WIPO Patent Application WO/2020/203922
Kind Code:
A1
Abstract:
The present invention determines, by a first-principle calculation, energy information items with respect to respective selected crystal structure candidates selected from among a plurality of crystal structure candidates and then performs machine learning by using, from among structural description information items representing the respective selective crystal structure candidates, structural description information items corresponding to the selected crystal structure candidates as input information items and by using the energy information items related to the selected crystal structure candidates as teacher information items, to thereby estimate an energy information item corresponding to a structural description information item. In this crystal form prediction device, results of the machine learning obtained by this machine learning means are applied to a process for estimating energy information that corresponds to a crystal structure specified by structure description information.
Inventors:
NAGASHIRO SHINJI (JP)
UEDA HIROSHI (JP)
TANIMURA RYUJI (JP)
UEDA HIROSHI (JP)
TANIMURA RYUJI (JP)
Application Number:
PCT/JP2020/014371
Publication Date:
October 08, 2020
Filing Date:
March 27, 2020
Export Citation:
Assignee:
X ABILITY CO LTD (JP)
TORAY INDUSTIES INC (JP)
TORAY INDUSTIES INC (JP)
International Classes:
G06N3/02; G06N20/00; G16C20/70
Domestic Patent References:
| WO2018168580A1 | 2018-09-20 |
Other References:
"Simultaneous Prediction of Multiple Physical Properties Using Multi-task Learning", IEICE TECHNICAL REPORT, vol. 113, no. 4 7 6, 27 February 2014 (2014-02-27), pages 9 - 13, ISSN: 0913-5685
Attorney, Agent or Firm:
TAKEI Nobutoshi (JP)
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