CN116648753A - 信息处理程序、信息处理方法和信息处理装置 - Google Patents

信息处理程序、信息处理方法和信息处理装置 Download PDF

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Publication number
CN116648753A
CN116648753A CN202080107270.6A CN202080107270A CN116648753A CN 116648753 A CN116648753 A CN 116648753A CN 202080107270 A CN202080107270 A CN 202080107270A CN 116648753 A CN116648753 A CN 116648753A
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sub
compound
information processing
vector
target compound
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Chinese (zh)
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片冈正弘
萩原稔
和田光人
松村量
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Fujitsu Ltd
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Fujitsu Ltd
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    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N20/00—Machine learning
    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00—Computing arrangements based on biological models
    • G06N3/02—Neural networks
    • G06N3/08—Learning methods
    • G06N3/084—Backpropagation, e.g. using gradient descent
    • 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
    • G16C20/10—Analysis or design of chemical reactions, syntheses or processes
    • 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
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
    • Y02P—CLIMATE CHANGE MITIGATION TECHNOLOGIES IN THE PRODUCTION OR PROCESSING OF GOODS
    • Y02P90/00—Enabling technologies with a potential contribution to greenhouse gas [GHG] emissions mitigation
    • Y02P90/30—Computing systems specially adapted for manufacturing

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  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Software Systems (AREA)
  • Physics & Mathematics (AREA)
  • Computing Systems (AREA)
  • Evolutionary Computation (AREA)
  • Data Mining & Analysis (AREA)
  • Mathematical Physics (AREA)
  • Artificial Intelligence (AREA)
  • General Engineering & Computer Science (AREA)
  • General Physics & Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Medical Informatics (AREA)
  • Computational Linguistics (AREA)
  • Molecular Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Biophysics (AREA)
  • Biomedical Technology (AREA)
  • Health & Medical Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Communication Control (AREA)
CN202080107270.6A 2020-12-18 2020-12-18 信息处理程序、信息处理方法和信息处理装置 Pending CN116648753A (zh)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
PCT/JP2020/047562 WO2022130648A1 (ja) 2020-12-18 2020-12-18 情報処理プログラム、情報処理方法および情報処理装置

Publications (1)

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CN116648753A true CN116648753A (zh) 2023-08-25

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CN202080107270.6A Pending CN116648753A (zh) 2020-12-18 2020-12-18 信息处理程序、信息处理方法和信息处理装置

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US (1) US20230252351A1 (https=)
EP (1) EP4266316A4 (https=)
JP (1) JP7563485B2 (https=)
CN (1) CN116648753A (https=)
AU (1) AU2020481898A1 (https=)
WO (1) WO2022130648A1 (https=)

Citations (9)

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JP2001507675A (ja) * 1996-11-04 2001-06-12 ３―ディメンショナル ファーマシューティカルズ インコーポレイテッド 所望の特性を有する化合物を識別するシステム、方法、コンピュータ・プログラム製品
US20180101663A1 (en) * 2016-10-06 2018-04-12 International Business Machines Corporation Efficient retrosynthesis analysis
CN109872780A (zh) * 2019-03-14 2019-06-11 北京深度制耀科技有限公司 一种化学合成路线的确定方法及装置
US20190286791A1 (en) * 2018-03-15 2019-09-19 International Business Machines Corporation Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis
US20190340160A1 (en) * 2017-03-01 2019-11-07 International Business Machines Corporation Iterative widening search for designing chemical compounds
WO2020023650A1 (en) * 2018-07-25 2020-01-30 Wuxi Nextcode Genomics Usa, Inc. Retrosynthesis prediction using deep highway networks and multiscale reaction classification
US20200050947A1 (en) * 2018-08-07 2020-02-13 International Business Machines Corporation Intelligent personalized chemical synthesis planning
US20200152295A1 (en) * 2018-11-13 2020-05-14 Recursion Pharmaceuticals, Inc. Systems and methods for high throughput compound library creation
US20200303042A1 (en) * 2019-03-18 2020-09-24 Hitachi, Ltd. Biological reaction information processing system and biological reaction information processing method

Family Cites Families (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP6114728B2 (ja) * 2014-09-29 2017-04-12 富士フイルム株式会社 投映像表示用部材および投映像表示システム
JP7115107B2 (ja) * 2018-07-26 2022-08-09 株式会社デンソー 車両のシャッタ装置

Patent Citations (10)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001507675A (ja) * 1996-11-04 2001-06-12 ３―ディメンショナル ファーマシューティカルズ インコーポレイテッド 所望の特性を有する化合物を識別するシステム、方法、コンピュータ・プログラム製品
US20180101663A1 (en) * 2016-10-06 2018-04-12 International Business Machines Corporation Efficient retrosynthesis analysis
US20190340160A1 (en) * 2017-03-01 2019-11-07 International Business Machines Corporation Iterative widening search for designing chemical compounds
US20190286791A1 (en) * 2018-03-15 2019-09-19 International Business Machines Corporation Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis
WO2020023650A1 (en) * 2018-07-25 2020-01-30 Wuxi Nextcode Genomics Usa, Inc. Retrosynthesis prediction using deep highway networks and multiscale reaction classification
US20200050947A1 (en) * 2018-08-07 2020-02-13 International Business Machines Corporation Intelligent personalized chemical synthesis planning
US20200152295A1 (en) * 2018-11-13 2020-05-14 Recursion Pharmaceuticals, Inc. Systems and methods for high throughput compound library creation
CN109872780A (zh) * 2019-03-14 2019-06-11 北京深度制耀科技有限公司 一种化学合成路线的确定方法及装置
US20200303042A1 (en) * 2019-03-18 2020-09-24 Hitachi, Ltd. Biological reaction information processing system and biological reaction information processing method
JP2020154442A (ja) * 2019-03-18 2020-09-24 株式会社日立製作所 生物反応情報処理システムおよび生物反応情報処理方法

Non-Patent Citations (2)

* Cited by examiner, † Cited by third party
Title
A. FILIPA DE ALMEIDA等: "Synthetic organic chemistry driven by artificial intelligence", 《NATURE REVIEWS CHEMISTRY》, 31 October 2019 (2019-10-31), pages 589 - 604 *
MARWIN H. S. SEGLER等: "Planning chemical syntheses with deep neural networks and symbolic AI", 《NATURE》, vol. 555, no. 7698, 29 March 2018 (2018-03-29), pages 604, XP093064661, DOI: 10.1038/nature25978 *

Also Published As

Publication number Publication date
EP4266316A4 (en) 2024-02-07
US20230252351A1 (en) 2023-08-10
AU2020481898A1 (en) 2023-06-15
EP4266316A1 (en) 2023-10-25
JPWO2022130648A1 (https=) 2022-06-23
WO2022130648A1 (ja) 2022-06-23
JP7563485B2 (ja) 2024-10-08

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