JP7390250B2 - 化合物構造表現を生成するシステム - Google Patents

化合物構造表現を生成するシステム Download PDF

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JP7390250B2
JP7390250B2 JP2020079790A JP2020079790A JP7390250B2 JP 7390250 B2 JP7390250 B2 JP 7390250B2 JP 2020079790 A JP2020079790 A JP 2020079790A JP 2020079790 A JP2020079790 A JP 2020079790A JP 7390250 B2 JP7390250 B2 JP 7390250B2
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JP2021174401A5 (enExample
JP2021174401A (ja
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好弘 刑部
彰規 淺原
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Hitachi Ltd
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Hitachi Ltd
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Priority to EP21796144.0A priority patent/EP4145453A4/en
Priority to PCT/JP2021/015042 priority patent/WO2021220774A1/ja
Priority to US17/919,804 priority patent/US12406752B2/en
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    • 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
    • G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
    • 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
    • G16C20/50—Molecular design, e.g. of drugs
    • 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
    • G06N3/04—Architecture, e.g. interconnection topology
    • G06N3/045—Combinations of networks
    • G06N3/0455—Auto-encoder networks; Encoder-decoder networks
    • 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
    • G06N3/04—Architecture, e.g. interconnection topology
    • G06N3/047—Probabilistic or stochastic networks
    • 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
    • G06N3/088—Non-supervised learning, e.g. competitive learning
    • 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
    • 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
    • G16C20/80—Data visualisation
    • 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
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures

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  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Computing Systems (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Chemical & Material Sciences (AREA)
  • Software Systems (AREA)
  • Data Mining & Analysis (AREA)
  • Health & Medical Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Artificial Intelligence (AREA)
  • Evolutionary Computation (AREA)
  • Databases & Information Systems (AREA)
  • Molecular Biology (AREA)
  • General Physics & Mathematics (AREA)
  • Mathematical Physics (AREA)
  • General Engineering & Computer Science (AREA)
  • Computational Linguistics (AREA)
  • Biomedical Technology (AREA)
  • Biophysics (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Medical Informatics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medicinal Chemistry (AREA)
  • Probability & Statistics with Applications (AREA)
  • Machine Translation (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Complex Calculations (AREA)
JP2020079790A 2020-04-28 2020-04-28 化合物構造表現を生成するシステム Active JP7390250B2 (ja)

Priority Applications (4)

Application Number Priority Date Filing Date Title
JP2020079790A JP7390250B2 (ja) 2020-04-28 2020-04-28 化合物構造表現を生成するシステム
EP21796144.0A EP4145453A4 (en) 2020-04-28 2021-04-09 SYSTEM FOR GENERATING A COMPOSITE STRUCTURE REPRESENTATION
PCT/JP2021/015042 WO2021220774A1 (ja) 2020-04-28 2021-04-09 化合物構造表現を生成するシステム
US17/919,804 US12406752B2 (en) 2020-04-28 2021-04-09 System for generating compound structure representation

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JP2020079790A JP7390250B2 (ja) 2020-04-28 2020-04-28 化合物構造表現を生成するシステム

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JP2021174401A5 JP2021174401A5 (enExample) 2022-11-15
JP7390250B2 true JP7390250B2 (ja) 2023-12-01

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EP (1) EP4145453A4 (enExample)
JP (1) JP7390250B2 (enExample)
WO (1) WO2021220774A1 (enExample)

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JP7088399B1 (ja) * 2021-12-17 2022-06-21 Dic株式会社 ノボラック型フェノール樹脂の探索方法、情報処理装置、及びプログラム
EP4394780A1 (en) * 2022-12-27 2024-07-03 Basf Se Methods and apparatuses for generating a digital representation of chemical substances, measuring physicochemical properties and generating control data for synthesizing chemical substances
WO2023198927A1 (en) * 2022-04-14 2023-10-19 Basf Se Methods and apparatuses for characterizing chemical substances, measuring physicochemical properties and generating control data for synthesizing chemical substances
JP7547423B2 (ja) 2022-09-02 2024-09-09 キヤノン株式会社 情報処理装置、情報処理方法およびプログラム
WO2025088437A1 (ja) * 2023-10-24 2025-05-01 株式会社半導体エネルギー研究所 分子構造の生成方法
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

Citations (1)

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Publication number Priority date Publication date Assignee Title
US20200050737A1 (en) 2018-08-10 2020-02-13 International Business Machines Corporation Molecular representation

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US5566083A (en) * 1994-10-18 1996-10-15 The Research Foundation Of State University Of New York Method for analyzing voltage fluctuations in multilayered electronic packaging structures
EP1167969A2 (en) * 2000-06-14 2002-01-02 Pfizer Inc. Method and system for predicting pharmacokinetic properties
US7487078B1 (en) * 2002-12-20 2009-02-03 Cadence Design Systems, Inc. Method and system for modeling distributed time invariant systems
US8374827B2 (en) * 2006-09-12 2013-02-12 Osaka University Numerical simulation apparatus for time dependent schrödinger equation
US8706427B2 (en) * 2010-02-26 2014-04-22 The Board Of Trustees Of The Leland Stanford Junior University Method for rapidly approximating similarities
US8886497B1 (en) * 2010-07-19 2014-11-11 Terje Graham Vold Computer simulation of electromagnetic fields
FR2982050B1 (fr) * 2011-11-01 2014-06-20 Nantes Ecole Centrale Procede et dispositif pour la simulation en temps reel de systemes et de processus complexes
EP3339846B1 (en) * 2016-12-22 2020-12-09 Malvern Panalytical B.V. Method of measuring properties of a thin film stack
JP6829385B2 (ja) * 2017-02-22 2021-02-10 富士通株式会社 磁性材料シミュレーションプログラム、磁性材料シミュレーション方法および磁性材料シミュレーション装置
JP2020009203A (ja) * 2018-07-09 2020-01-16 学校法人関西学院 人工化合物データを用いた化合物特性予測の深層学習方法および装置、並びに、化合物特性予測方法および装置
JP7403149B2 (ja) 2018-11-12 2023-12-22 学校法人近畿大学 配管磁化方法、配管磁化装置、配管検査方法及び配管検査装置

Patent Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20200050737A1 (en) 2018-08-10 2020-02-13 International Business Machines Corporation Molecular representation

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EP4145453A1 (en) 2023-03-08
EP4145453A4 (en) 2024-06-12
WO2021220774A1 (ja) 2021-11-04
US20230117325A1 (en) 2023-04-20
US12406752B2 (en) 2025-09-02
JP2021174401A (ja) 2021-11-01

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