JP7655512B2 - 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム - Google Patents

情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム Download PDF

Info

Publication number
JP7655512B2
JP7655512B2 JP2023130520A JP2023130520A JP7655512B2 JP 7655512 B2 JP7655512 B2 JP 7655512B2 JP 2023130520 A JP2023130520 A JP 2023130520A JP 2023130520 A JP2023130520 A JP 2023130520A JP 7655512 B2 JP7655512 B2 JP 7655512B2
Authority
JP
Japan
Prior art keywords
crystal
substance
trained
data
training
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Active
Application number
JP2023130520A
Other languages
English (en)
Japanese (ja)
Other versions
JP2024074765A (ja
JP2024074765A5 (https=
Inventor
直也 千葉
祥孝 牛久
竜典 谷合
亮 五十嵐
雄太 鈴木
寛太 小野
耕太郎 齊藤
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Omron Corp
University of Osaka NUC
Original Assignee
Omron Corp
Osaka University NUC
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Omron Corp, Osaka University NUC filed Critical Omron Corp
Priority to JP2023130520A priority Critical patent/JP7655512B2/ja
Priority to CN202380078286.2A priority patent/CN120188167A/zh
Priority to PCT/JP2023/040970 priority patent/WO2024111471A1/ja
Priority to EP23894480.5A priority patent/EP4625255A1/en
Publication of JP2024074765A publication Critical patent/JP2024074765A/ja
Publication of JP2024074765A5 publication Critical patent/JP2024074765A5/ja
Priority to JP2025039567A priority patent/JP2025090756A/ja
Application granted granted Critical
Publication of JP7655512B2 publication Critical patent/JP7655512B2/ja
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Classifications

    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/045Combinations of networks
    • G06N3/0455Auto-encoder networks; Encoder-decoder networks
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N20/00Machine learning
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/044Recurrent networks, e.g. Hopfield networks
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/044Recurrent networks, e.g. Hopfield networks
    • G06N3/0442Recurrent networks, e.g. Hopfield networks characterised by memory or gating, e.g. long short-term memory [LSTM] or gated recurrent units [GRU]
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/045Combinations of networks
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/0464Convolutional networks [CNN, ConvNet]
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/047Probabilistic or stochastic networks
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/0475Generative networks
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/048Activation functions
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/084Backpropagation, e.g. using gradient descent
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/088Non-supervised learning, e.g. competitive learning
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/0895Weakly supervised learning, e.g. semi-supervised or self-supervised learning
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/09Supervised learning
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/094Adversarial learning
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/096Transfer learning
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/0985Hyperparameter optimisation; Meta-learning; Learning-to-learn
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/70Machine learning, data mining or chemometrics
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30Prediction of properties of chemical compounds, compositions or mixtures
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C60/00Computational 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

Landscapes

  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Physics & Mathematics (AREA)
  • Software Systems (AREA)
  • Artificial Intelligence (AREA)
  • Data Mining & Analysis (AREA)
  • Evolutionary Computation (AREA)
  • Computing Systems (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • General Physics & Mathematics (AREA)
  • General Health & Medical Sciences (AREA)
  • Mathematical Physics (AREA)
  • General Engineering & Computer Science (AREA)
  • Biophysics (AREA)
  • Molecular Biology (AREA)
  • Computational Linguistics (AREA)
  • Biomedical Technology (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Medical Informatics (AREA)
  • Probability & Statistics with Applications (AREA)
  • Databases & Information Systems (AREA)
  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Analysing Materials By The Use Of Radiation (AREA)
JP2023130520A 2022-11-21 2023-08-09 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム Active JP7655512B2 (ja)

Priority Applications (5)

Application Number Priority Date Filing Date Title
JP2023130520A JP7655512B2 (ja) 2022-11-21 2023-08-09 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム
CN202380078286.2A CN120188167A (zh) 2022-11-21 2023-11-14 信息处理装置、已学习模型生成装置、信息处理方法、已学习模型生成方法、信息处理程序和已学习模型生成程序
PCT/JP2023/040970 WO2024111471A1 (ja) 2022-11-21 2023-11-14 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム
EP23894480.5A EP4625255A1 (en) 2022-11-21 2023-11-14 Information processing device, trained model generation device, information processing method, trained model generation method, information processing program, and trained model generation program
JP2025039567A JP2025090756A (ja) 2022-11-21 2025-03-12 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
JP2022186043 2022-11-21
JP2022186043 2022-11-21
JP2023130520A JP7655512B2 (ja) 2022-11-21 2023-08-09 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム

Related Child Applications (1)

Application Number Title Priority Date Filing Date
JP2025039567A Division JP2025090756A (ja) 2022-11-21 2025-03-12 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム

Publications (3)

Publication Number Publication Date
JP2024074765A JP2024074765A (ja) 2024-05-31
JP2024074765A5 JP2024074765A5 (https=) 2024-12-10
JP7655512B2 true JP7655512B2 (ja) 2025-04-02

Family

ID=91195613

Family Applications (2)

Application Number Title Priority Date Filing Date
JP2023130520A Active JP7655512B2 (ja) 2022-11-21 2023-08-09 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム
JP2025039567A Pending JP2025090756A (ja) 2022-11-21 2025-03-12 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム

Family Applications After (1)

Application Number Title Priority Date Filing Date
JP2025039567A Pending JP2025090756A (ja) 2022-11-21 2025-03-12 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム

Country Status (4)

Country Link
EP (1) EP4625255A1 (https=)
JP (2) JP7655512B2 (https=)
CN (1) CN120188167A (https=)
WO (1) WO2024111471A1 (https=)

Families Citing this family (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN118820284B (zh) * 2024-09-13 2024-12-27 清华大学深圳国际研究生院 一种基于语义理解的晶体材料结构生成方法、计算机可读存储介质及计算机程序产品
CN120912692B (zh) * 2025-09-29 2026-01-20 山东华云三维科技有限公司 一种面向增材制造的晶格数据压缩方法、系统及介质

Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2018010428A (ja) 2016-07-12 2018-01-18 株式会社日立製作所 材料創成装置、および材料創成方法
JP2020166706A (ja) 2019-03-29 2020-10-08 株式会社クロスアビリティ 結晶形予測装置、結晶形予測方法、ニューラルネットワークの製造方法、及びプログラム
WO2021262792A1 (en) 2020-06-24 2021-12-30 Sri International Unsupervised invertible physics-based vector representation for molecules
WO2023047843A1 (ja) 2021-09-27 2023-03-30 オムロン株式会社 モデル生成方法、データ提示方法、データ生成方法、推定方法、モデル生成装置、データ提示装置、データ生成装置、及び推定装置
CN116343937A (zh) 2022-12-28 2023-06-27 深圳晶泰科技有限公司 晶体结构生成方法、装置、电子设备及计算机可读存储介质

Family Cites Families (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP7319902B2 (ja) 2019-12-12 2023-08-02 株式会社ニチベイ 縦型ブラインド
JP7673896B2 (ja) 2021-06-04 2025-05-09 ダイハツ工業株式会社 車両構造

Patent Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2018010428A (ja) 2016-07-12 2018-01-18 株式会社日立製作所 材料創成装置、および材料創成方法
JP2020166706A (ja) 2019-03-29 2020-10-08 株式会社クロスアビリティ 結晶形予測装置、結晶形予測方法、ニューラルネットワークの製造方法、及びプログラム
WO2021262792A1 (en) 2020-06-24 2021-12-30 Sri International Unsupervised invertible physics-based vector representation for molecules
WO2023047843A1 (ja) 2021-09-27 2023-03-30 オムロン株式会社 モデル生成方法、データ提示方法、データ生成方法、推定方法、モデル生成装置、データ提示装置、データ生成装置、及び推定装置
CN116343937A (zh) 2022-12-28 2023-06-27 深圳晶泰科技有限公司 晶体结构生成方法、装置、电子设备及计算机可读存储介质

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
CHIBA, Naoya et al.,"Neural Structure Fields with Application to Crystal Structure Autoencoders",arXiv.org [online],米国,Cornell University,2022年12月08日,[検索日 2024.01.18], pp.1-29,インターネット:<URL:https://arxiv.org/pdf/2012.13120v1.pdf>

Also Published As

Publication number Publication date
CN120188167A (zh) 2025-06-20
JP2025090756A (ja) 2025-06-17
EP4625255A1 (en) 2025-10-01
JP2024074765A (ja) 2024-05-31
WO2024111471A1 (ja) 2024-05-30

Similar Documents

Publication Publication Date Title
Larocca et al. Barren plateaus in variational quantum computing
JP7187681B2 (ja) 細胞画像の分析のためのコンピュータ実装方法、コンピュータプログラム製品およびシステム
JP2025090756A (ja) 情報処理装置、学習済みモデル生成装置、情報処理方法、学習済みモデル生成方法、情報処理プログラム、及び学習済みモデル生成プログラム
Burlina et al. Where's Wally now? Deep generative and discriminative embeddings for novelty detection
Willett et al. Minimax optimal level-set estimation
Dhevi Imputing missing values using Inverse Distance Weighted Interpolation for time series data
Zhang et al. ET-AL: entropy-targeted active learning for bias mitigation in materials data
Han et al. AI-powered exploration of molecular vibrations, phonons, and spectroscopy
CN119691673B (zh) 一种基于多维数据分析的交互数据处理方法
Chiba et al. Neural structure fields with application to crystal structure autoencoders
Lee et al. Methodological framework for materials discovery using machine learning
CN120655990A (zh) 基于多模态数据和残差图注意力网络的生物特征分析系统
Qiao et al. Using the KDE method to model ecological niches: A response to Blonder et al.(2017)
Li et al. Efficient level-crossing probability calculation for Gaussian process modeled data
CN119649080A (zh) 一种跨域小样本学习高光谱图像分类方法
Duta et al. SPHINX: Structural prediction using hypergraph inference network
Li et al. Imaging by unsupervised feature learning of the wave equation
JP4451332B2 (ja) 類似時系列データ計算装置、および類似時系列データ計算プログラム
Saxena et al. Scalable inference for bayesian multinomial logistic-normal dynamic linear models
Vu et al. iPMDS: Interactive probabilistic multidimensional scaling
Chavelli Data-Driven Discovery of State Variables from Dynamical System Observations
Sundararaghavan et al. Methodology for estimation of intrinsic dimensions and state variables of microstructures
Moi et al. Quest for new materials: Network theory and machine learning perspectives
Li Efficient Visualization for Machine-Learning-Represented Scientific Data
Cruz et al. Image reconstruction in electrical impedance tomography using deep neural networks with differential evolution

Legal Events

Date Code Title Description
AA64 Notification of invalidation of claim of internal priority (with term)

Free format text: JAPANESE INTERMEDIATE CODE: A241764

Effective date: 20230905

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20230913

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20241129

A621 Written request for application examination

Free format text: JAPANESE INTERMEDIATE CODE: A621

Effective date: 20241129

A871 Explanation of circumstances concerning accelerated examination

Free format text: JAPANESE INTERMEDIATE CODE: A871

Effective date: 20241129

A131 Notification of reasons for refusal

Free format text: JAPANESE INTERMEDIATE CODE: A131

Effective date: 20241217

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20250115

TRDD Decision of grant or rejection written
A01 Written decision to grant a patent or to grant a registration (utility model)

Free format text: JAPANESE INTERMEDIATE CODE: A01

Effective date: 20250212

A61 First payment of annual fees (during grant procedure)

Free format text: JAPANESE INTERMEDIATE CODE: A61

Effective date: 20250312

R150 Certificate of patent or registration of utility model

Ref document number: 7655512

Country of ref document: JP

Free format text: JAPANESE INTERMEDIATE CODE: R150