JP7442055B2 - 電子密度推定方法、電子密度推定装置、及び電子密度推定プログラム - Google Patents

電子密度推定方法、電子密度推定装置、及び電子密度推定プログラム Download PDF

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JP7442055B2
JP7442055B2 JP2020541109A JP2020541109A JP7442055B2 JP 7442055 B2 JP7442055 B2 JP 7442055B2 JP 2020541109 A JP2020541109 A JP 2020541109A JP 2020541109 A JP2020541109 A JP 2020541109A JP 7442055 B2 JP7442055 B2 JP 7442055B2
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electron density
density
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JPWO2020049994A1 (ja
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健介 若杉
幸治 森川
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Panasonic Intellectual Property Management Co Ltd
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    • G06N3/08—Learning methods
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    • G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
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    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/70—Machine learning, data mining or chemometrics

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JP2020541109A 2018-09-03 2019-08-20 電子密度推定方法、電子密度推定装置、及び電子密度推定プログラム Active JP7442055B2 (ja)

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JP2018164752 2018-09-03
JP2018164752 2018-09-03
PCT/JP2019/032350 WO2020049994A1 (ja) 2018-09-03 2019-08-20 電子密度推定方法、電子密度推定装置、及び電子密度推定プログラム

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CN113517032B (zh) * 2021-05-24 2024-08-13 西安空间无线电技术研究所 一种基于第一性原理的二次电子产额的计算方法
WO2024034688A1 (ja) * 2022-08-10 2024-02-15 株式会社Preferred Networks 学習装置、推論装置及びモデル作成方法
US12587274B2 (en) 2023-03-28 2026-03-24 Quantum Generative Materials Llc Satellite optimization management system based on natural language input and artificial intelligence
US12368503B2 (en) 2023-12-27 2025-07-22 Quantum Generative Materials Llc Intent-based satellite transmit management based on preexisting historical location and machine learning
US12603701B2 (en) 2023-12-27 2026-04-14 Quantum Generative Materials Llc Distributed satellite constellation management and control system

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US20080104001A1 (en) 2006-10-27 2008-05-01 Kipp James E Algorithm for estimation of binding equlibria in inclusion complexation, host compounds identified thereby and compositions of host compound and pharmaceutical
WO2012028962A2 (en) 2010-09-01 2012-03-08 Bioquanta Sa Pharmacophore toxicity screening
JP2016006617A (ja) 2014-06-20 2016-01-14 ヤフー株式会社 学習装置、学習方法及び学習プログラム
JP2016139336A (ja) 2015-01-28 2016-08-04 一般財団法人電力中央研究所 予測装置、予測方法および予測プログラム

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JP2979993B2 (ja) * 1995-02-06 1999-11-22 フジテック株式会社 エレベータ呼び割当て用ニューラルネットの学習方法
US8369937B2 (en) * 1999-11-16 2013-02-05 Cardiac Pacemakers, Inc. System and method for prioritizing medical conditions
US6587845B1 (en) * 2000-02-15 2003-07-01 Benjamin B. Braunheim Method and apparatus for identification and optimization of bioactive compounds using a neural network
WO2004077023A2 (en) * 2003-02-27 2004-09-10 University Of Georgia Research Foundation, Inc. High-throughput structure and electron density determination
JP5224280B2 (ja) * 2008-08-27 2013-07-03 株式会社デンソーアイティーラボラトリ 学習データ管理装置、学習データ管理方法及び車両用空調装置ならびに機器の制御装置
US9009009B2 (en) * 2011-06-27 2015-04-14 The Research Foundation For The State University Of New York Method for predicting optimized crystal structures
KR101313036B1 (ko) * 2011-10-06 2013-10-01 주식회사 켐에쎈 순수한 화합물의 기체점성도를 예측하는 ｓｖｒｃ 모형
JP6233423B2 (ja) * 2014-02-17 2017-11-22 東芝三菱電機産業システム株式会社 圧延プロセスの学習制御装置
WO2016017402A1 (ja) * 2014-07-30 2016-02-04 株式会社 日立メディコ データ処理方法、データ処理装置、及びｘ線ｃｔ装置
US10452989B2 (en) * 2015-05-05 2019-10-22 Kyndi, Inc. Quanton representation for emulating quantum-like computation on classical processors
JP6985005B2 (ja) * 2015-10-14 2021-12-22 パナソニック インテレクチュアル プロパティ コーポレーション オブ アメリカPanasonic Intellectual Property Corporation of America 感情推定方法、感情推定装置、及び、プログラムを記録した記録媒体
JP6662715B2 (ja) * 2016-06-07 2020-03-11 日本電信電話株式会社 予測装置、予測方法及びプログラム
CN107019496A (zh) * 2017-04-12 2017-08-08 上海联影医疗科技有限公司 电子密度信息获取方法、装置及设备

Patent Citations (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20080104001A1 (en) 2006-10-27 2008-05-01 Kipp James E Algorithm for estimation of binding equlibria in inclusion complexation, host compounds identified thereby and compositions of host compound and pharmaceutical
WO2012028962A2 (en) 2010-09-01 2012-03-08 Bioquanta Sa Pharmacophore toxicity screening
JP2016006617A (ja) 2014-06-20 2016-01-14 ヤフー株式会社 学習装置、学習方法及び学習プログラム
JP2016139336A (ja) 2015-01-28 2016-08-04 一般財団法人電力中央研究所 予測装置、予測方法および予測プログラム

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BROCKHERDE, F. et al.，Bypassing the Kohn-Sham equations with machine learning，Nature Communication，2017年10月11日，Vol.8 No.1，pp.1-10，DOI: 10.1038/s41467-017-00839-3
佐藤文俊，密度汎関数法によるタンパク質全電子シミュレーション，スーパーコンピューティングニュース，東京大学情報基盤センター，2009年02月，Vol.11 特集号1，pp.1-33，ISSN 1344-9567

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JPWO2020049994A1 (ja) 2021-09-02
CN112119466A (zh) 2020-12-22
US20210110307A1 (en) 2021-04-15
WO2020049994A1 (ja) 2020-03-12

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