JP6866375B2 - 薬物設計のためのコンピュータシステム、訓練方法及び生成方法 - Google Patents

薬物設計のためのコンピュータシステム、訓練方法及び生成方法 Download PDF

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JP6866375B2
JP6866375B2 JP2018528803A JP2018528803A JP6866375B2 JP 6866375 B2 JP6866375 B2 JP 6866375B2 JP 2018528803 A JP2018528803 A JP 2018528803A JP 2018528803 A JP2018528803 A JP 2018528803A JP 6866375 B2 JP6866375 B2 JP 6866375B2
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健太 大野
健太 大野
ジャスティン クレイトン
ジャスティン クレイトン
信行 大田
信行 大田
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Preferred Networks Inc
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JP2018528803A 2015-12-02 2016-12-02 薬物設計のためのコンピュータシステム、訓練方法及び生成方法 Active JP6866375B2 (ja)

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Families Citing this family (156)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US9572038B2 (en) 2012-05-13 2017-02-14 Amir Keyvan Khandani Full duplex wireless transmission with channel phase-based encryption
US10177896B2 (en) 2013-05-13 2019-01-08 Amir Keyvan Khandani Methods for training of full-duplex wireless systems
US20150124566A1 (en) 2013-10-04 2015-05-07 Thalmic Labs Inc. Systems, articles and methods for wearable electronic devices employing contact sensors
US11921471B2 (en) 2013-08-16 2024-03-05 Meta Platforms Technologies, Llc Systems, articles, and methods for wearable devices having secondary power sources in links of a band for providing secondary power in addition to a primary power source
US10042422B2 (en) 2013-11-12 2018-08-07 Thalmic Labs Inc. Systems, articles, and methods for capacitive electromyography sensors
WO2015081113A1 (en) 2013-11-27 2015-06-04 Cezar Morun Systems, articles, and methods for electromyography sensors
US9880632B2 (en) 2014-06-19 2018-01-30 Thalmic Labs Inc. Systems, devices, and methods for gesture identification
US10776712B2 (en) 2015-12-02 2020-09-15 Preferred Networks, Inc. Generative machine learning systems for drug design
US10074066B2 (en) * 2016-01-16 2018-09-11 International Business Machines Corporation Two phase predictive approach for supply network optimization
GB201718756D0 (en) * 2017-11-13 2017-12-27 Cambridge Bio-Augmentation Systems Ltd Neural interface
US10333593B2 (en) 2016-05-02 2019-06-25 Amir Keyvan Khandani Systems and methods of antenna design for full-duplex line of sight transmission
CN110312471B (zh) 2016-07-25 2022-04-29 脸谱科技有限责任公司 从神经肌肉活动测量中导出控制信号的自适应系统
US11179066B2 (en) 2018-08-13 2021-11-23 Facebook Technologies, Llc Real-time spike detection and identification
WO2018022657A1 (en) * 2016-07-25 2018-02-01 Ctrl-Labs Corporation System and method for measuring the movements of articulated rigid bodies
WO2020112986A1 (en) 2018-11-27 2020-06-04 Facebook Technologies, Inc. Methods and apparatus for autocalibration of a wearable electrode sensor system
EP3487395A4 (en) 2016-07-25 2020-03-04 CTRL-Labs Corporation METHOD AND DEVICE FOR PREDICTING MUSCLE SKELETON POSITION INFORMATION WITH AUTONOMOUS WEARABLE SENSORS
US20190121306A1 (en) 2017-10-19 2019-04-25 Ctrl-Labs Corporation Systems and methods for identifying biological structures associated with neuromuscular source signals
US11216069B2 (en) 2018-05-08 2022-01-04 Facebook Technologies, Llc Systems and methods for improved speech recognition using neuromuscular information
WO2018022597A1 (en) 2016-07-25 2018-02-01 Ctrl-Labs Corporation Methods and apparatus for inferring user intent based on neuromuscular signals
CN114694221B (zh) * 2016-10-31 2024-06-18 谷歌有限责任公司 基于学习的面部重建方法
CN108021549B (zh) * 2016-11-04 2019-08-13 华为技术有限公司 序列转换方法及装置
CN110383299B (zh) * 2017-02-06 2023-11-17 渊慧科技有限公司 记忆增强的生成时间模型
US10700766B2 (en) 2017-04-19 2020-06-30 Amir Keyvan Khandani Noise cancelling amplify-and-forward (in-band) relay with self-interference cancellation
EP3612981B1 (en) * 2017-04-19 2024-05-29 Siemens Healthineers AG Target detection in latent space
US11288575B2 (en) * 2017-05-18 2022-03-29 Microsoft Technology Licensing, Llc Asynchronous neural network training
WO2019004350A1 (ja) * 2017-06-29 2019-01-03 株式会社 Ｐｒｅｆｅｒｒｅｄ Ｎｅｔｗｏｒｋｓ データ識別器訓練方法、データ識別器訓練装置、プログラム及び訓練方法
US11035227B2 (en) 2017-07-14 2021-06-15 The Board Of Regents Of The University Of Oklahoma Generating spectral responses of materials
KR20250133457A (ko) * 2017-09-06 2025-09-05 가부시키가이샤 한도오따이 에네루기 켄큐쇼 물성 예측 방법 및 물성 예측 시스템
CN110021373A (zh) * 2017-09-19 2019-07-16 上海交通大学 一种化学反应的合法性预测方法
US10679129B2 (en) * 2017-09-28 2020-06-09 D5Ai Llc Stochastic categorical autoencoder network
WO2019070517A1 (en) * 2017-10-03 2019-04-11 Bioanalytix, Inc. Systems and methods for automated biologic development determinations
US11212089B2 (en) 2017-10-04 2021-12-28 Amir Keyvan Khandani Methods for secure data storage
US11855971B2 (en) * 2018-01-11 2023-12-26 Visa International Service Association Offline authorization of interactions and controlled tasks
US11012144B2 (en) 2018-01-16 2021-05-18 Amir Keyvan Khandani System and methods for in-band relaying
US11069148B2 (en) 2018-01-25 2021-07-20 Facebook Technologies, Llc Visualization of reconstructed handstate information
US11907423B2 (en) 2019-11-25 2024-02-20 Meta Platforms Technologies, Llc Systems and methods for contextualized interactions with an environment
US11481030B2 (en) 2019-03-29 2022-10-25 Meta Platforms Technologies, Llc Methods and apparatus for gesture detection and classification
US11150730B1 (en) 2019-04-30 2021-10-19 Facebook Technologies, Llc Devices, systems, and methods for controlling computing devices via neuromuscular signals of users
US10937414B2 (en) 2018-05-08 2021-03-02 Facebook Technologies, Llc Systems and methods for text input using neuromuscular information
US11493993B2 (en) 2019-09-04 2022-11-08 Meta Platforms Technologies, Llc Systems, methods, and interfaces for performing inputs based on neuromuscular control
US11961494B1 (en) 2019-03-29 2024-04-16 Meta Platforms Technologies, Llc Electromagnetic interference reduction in extended reality environments
WO2019155064A1 (en) * 2018-02-09 2019-08-15 Deepmind Technologies Limited Data compression using jointly trained encoder, decoder, and prior neural networks
JP6893483B2 (ja) * 2018-02-09 2021-06-23 株式会社デンソーアイティーラボラトリ 情報推定装置及び情報推定方法
US11087861B2 (en) 2018-03-15 2021-08-10 International Business Machines Corporation Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis
EP3561702A1 (de) * 2018-04-23 2019-10-30 Covestro Deutschland AG Verfahren zum ermitteln einer produktkomposition für ein chemisches mischungsprodukt
US10592001B2 (en) 2018-05-08 2020-03-17 Facebook Technologies, Llc Systems and methods for improved speech recognition using neuromuscular information
JP7002404B2 (ja) * 2018-05-15 2022-01-20 株式会社日立製作所 データから潜在因子を発見するニューラルネットワーク
WO2019231911A1 (en) 2018-05-29 2019-12-05 Ctrl-Labs Corporation Shielding techniques for noise reduction in surface electromyography signal measurement and related systems and methods
US10970374B2 (en) 2018-06-14 2021-04-06 Facebook Technologies, Llc User identification and authentication with neuromuscular signatures
JP7119631B2 (ja) * 2018-06-20 2022-08-17 日本電信電話株式会社 検知装置、検知方法および検知プログラム
WO2020018892A1 (en) 2018-07-19 2020-01-23 Ctrl-Labs Corporation Methods and apparatus for improved signal robustness for a wearable neuromuscular recording device
US11552731B2 (en) * 2018-07-20 2023-01-10 Nokia Technologies Oy Learning in communication systems by updating of parameters in a receiving algorithm
WO2020023650A1 (en) * 2018-07-25 2020-01-30 Wuxi Nextcode Genomics Usa, Inc. Retrosynthesis prediction using deep highway networks and multiscale reaction classification
JP6559850B1 (ja) 2018-07-27 2019-08-14 Ｋａｒｙｄｏ ＴｈｅｒａｐｅｕｔｉＸ株式会社 ヒトにおける被験物質の作用を予測するための人工知能モデル
US11461693B2 (en) 2018-08-20 2022-10-04 United Microelectronics Corp. Training apparatus and training method for providing sample size expanding model
JP2021535465A (ja) 2018-08-31 2021-12-16 フェイスブック・テクノロジーズ・リミテッド・ライアビリティ・カンパニーFacebook Technologies, Llc 神経筋信号のカメラ誘導による解釈
US11893498B2 (en) 2018-09-18 2024-02-06 Insilico Medicine Ip Limited Subset conditioning using variational autoencoder with a learnable tensor train induced prior
US11593660B2 (en) * 2018-09-18 2023-02-28 Insilico Medicine Ip Limited Subset conditioning using variational autoencoder with a learnable tensor train induced prior
EP3853698A4 (en) 2018-09-20 2021-11-17 Facebook Technologies, LLC NEUROMUSCULAR TEXT ENTRY, WRITING AND DRAWING IN SYSTEMS WITH EXTENDED REALITY
EP3857342A4 (en) 2018-09-26 2021-12-01 Facebook Technologies, LLC. NEUROMUSCULAR CONTROL OF PHYSICAL OBJECTS IN AN ENVIRONMENT
US12299586B2 (en) * 2018-09-28 2025-05-13 The Dow Chemical Company Hybrid machine learning model for code classification
CN112822992B (zh) 2018-10-05 2024-11-12 元平台技术有限公司 在增强现实环境中使用神经肌肉信号来提供与物理对象的增强交互
US20210358564A1 (en) * 2018-10-23 2021-11-18 The Board Of Trustees Of The Leland Stanford Junior University Systems and Methods for Active Transfer Learning with Deep Featurization
CN111126554A (zh) * 2018-10-31 2020-05-08 深圳市云网拜特科技有限公司 一种基于生成对抗网络的药物先导化合物筛选方法和系统
US11928610B2 (en) 2018-11-19 2024-03-12 Koninklijke Philips N.V. Clinical case search and generation system and method based on a probabilistic encoder-generator framework
WO2020109074A1 (en) * 2018-11-30 2020-06-04 Asml Netherlands B.V. Method for decreasing uncertainty in machine learning model predictions
US10311334B1 (en) * 2018-12-07 2019-06-04 Capital One Services, Llc Learning to process images depicting faces without leveraging sensitive attributes in deep learning models
US11995854B2 (en) * 2018-12-19 2024-05-28 Nvidia Corporation Mesh reconstruction using data-driven priors
WO2020138588A1 (ko) * 2018-12-24 2020-07-02 주식회사 메디리타 신약 후보 물질 발굴을 위한 데이터 처리 장치 및 방법
WO2020138590A1 (ko) * 2018-12-24 2020-07-02 주식회사 메디리타 신약 후보 물질의 효과 및 안전성 예측을 위한 데이터 처리 장치 및 방법
KR20210099564A (ko) * 2018-12-31 2021-08-12 인텔 코포레이션 인공 지능을 이용한 보안 시스템
CN109711483B (zh) * 2019-01-08 2020-10-27 西安交通大学 一种基于Sparse Autoencoder的电力系统运行方式聚类方法
US20220130494A1 (en) * 2019-02-11 2022-04-28 Neal W. Woodbury Systems, methods, and media for molecule design using machine learning mechanisms
US10905383B2 (en) 2019-02-28 2021-02-02 Facebook Technologies, Llc Methods and apparatus for unsupervised one-shot machine learning for classification of human gestures and estimation of applied forces
JP7218624B2 (ja) * 2019-03-08 2023-02-07 富士通株式会社 データ処理プログラム及びデータ処理方法
JP7246979B2 (ja) * 2019-03-18 2023-03-28 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
CN111798935B (zh) * 2019-04-09 2024-07-05 南京药石科技股份有限公司 基于神经网络的普适性化合物结构-性质相关性预测方法
US20200327963A1 (en) * 2019-04-11 2020-10-15 Accenture Global Solutions Limited Latent Space Exploration Using Linear-Spherical Interpolation Region Method
US11777715B2 (en) 2019-05-15 2023-10-03 Amir Keyvan Khandani Method and apparatus for generating shared secrets
US11315038B2 (en) 2019-05-16 2022-04-26 International Business Machines Corporation Method to measure similarity of datasets for given AI task
CN110311743B (zh) * 2019-06-05 2021-06-22 宁波大学 一种变分推断估计主用户占空比的方法
US10515715B1 (en) * 2019-06-25 2019-12-24 Colgate-Palmolive Company Systems and methods for evaluating compositions
EP4007979A1 (en) * 2019-06-28 2022-06-08 Robert Bosch GmbH A method to prevent capturing of models in an artificial intelligence based system
KR20220039791A (ko) * 2019-08-02 2022-03-29 플래그쉽 파이어니어링 이노베이션스 브이아이, 엘엘씨 기계 학습 안내된 폴리펩티드 설계
CN110580937B (zh) * 2019-08-21 2023-11-21 上海云贵信息科技有限公司 基于结构及药代动力学性质的物质成药性评价方法和装置
US12293809B2 (en) 2019-08-23 2025-05-06 Insilico Medicine Ip Limited Workflow for generating compounds with biological activity against a specific biological target
EP4018394A4 (en) 2019-08-23 2023-09-20 Unlearn.AI, Inc. SYSTEMS AND METHODS FOR COMPLEMENTING DATA WITH GENERATIVE MODELS
US20220277815A1 (en) * 2019-08-29 2022-09-01 Semiconductor Energy Laboratory Co., Ltd. Property Prediction System
JP7353874B2 (ja) 2019-09-03 2023-10-02 株式会社日立製作所 材料特性予測装置および材料特性予測方法
JP7267883B2 (ja) * 2019-09-18 2023-05-02 株式会社日立製作所 材料特性予測システムおよび材料特性予測方法
US11586982B2 (en) 2019-09-18 2023-02-21 Samsung Electronics Co., Ltd. Electronic and atomic structure computation utilizing machine learning
EP3798918B1 (en) * 2019-09-26 2025-10-29 Naver Corporation Using semi-supervised variational autoencoder for wi-fi-based indoor localization
JP7392366B2 (ja) 2019-10-01 2023-12-06 富士通株式会社 最適解獲得プログラム、最適解獲得方法および情報処理装置
US11537898B2 (en) * 2019-10-02 2022-12-27 Samsung Electronics Co., Ltd. Generative structure-property inverse computational co-design of materials
KR102814913B1 (ko) * 2019-10-02 2025-05-30 삼성전자주식회사 응답 추론 방법 및 장치
US11854672B2 (en) * 2019-10-10 2023-12-26 Samsung Electronics Co., Ltd. Method and apparatus for generating chemical structure
US11481626B2 (en) * 2019-10-15 2022-10-25 International Business Machines Corporation Generating attribute-based samples
CA3158327A1 (en) * 2019-10-17 2021-04-22 Karydo Therapeutix, Inc. Artificial intelligence model for predicting indications for test substances in humans
US12008478B2 (en) 2019-10-18 2024-06-11 Unlearn.AI, Inc. Systems and methods for training generative models using summary statistics and other constraints
KR102296188B1 (ko) * 2019-10-21 2021-09-01 주식회사 스탠다임 화합물을 디자인하기 위한 방법 및 장치
DE102019216927A1 (de) * 2019-11-04 2021-05-06 Robert Bosch Gmbh Synthetische Erzeugung von Radar-, LIDAR- und Ultraschallmessdaten
US11507840B2 (en) * 2019-11-13 2022-11-22 International Business Machines Corporation Region constrained regularized adversarial examples for model interpretability
US11443236B2 (en) 2019-11-22 2022-09-13 International Business Machines Corporation Enhancing fairness in transfer learning for machine learning models with missing protected attributes in source or target domains
CN112949344B (zh) * 2019-11-26 2023-03-31 四川大学 一种用于异常检测的特征自回归方法
US12089953B1 (en) 2019-12-04 2024-09-17 Meta Platforms Technologies, Llc Systems and methods for utilizing intrinsic current noise to measure interface impedances
KR20210072528A (ko) * 2019-12-09 2021-06-17 삼성전자주식회사 뉴럴 네트워크를 이용하여 새로운 화학 구조를 생성하는 장치 및 방법
CN110970099B (zh) * 2019-12-10 2023-04-28 北京大学 一种基于正则化变分自动编码器的药物分子生成方法
US11664094B2 (en) * 2019-12-26 2023-05-30 Industrial Technology Research Institute Drug-screening system and drug-screening method
CN113053470B (zh) * 2019-12-26 2024-11-12 财团法人工业技术研究院 药物筛选系统与药物筛选方法
WO2021142306A1 (en) * 2020-01-10 2021-07-15 Modernatx, Inc. Variational autoencoder for biological sequence generation
EP4091111A4 (en) * 2020-01-14 2024-02-21 Flagship Pioneering Innovations VI, LLC MOLECULE DESIGN
US11436427B2 (en) * 2020-03-02 2022-09-06 Lawrence Livermore National Security, Llc Generative attribute optimization
US11587679B2 (en) * 2020-03-26 2023-02-21 International Business Machines Corporation Generating computer models from implicitly relevant feature sets
US11615317B2 (en) 2020-04-10 2023-03-28 Samsung Electronics Co., Ltd. Method and apparatus for learning stochastic inference models between multiple random variables with unpaired data
US11174289B1 (en) 2020-05-21 2021-11-16 International Business Machines Corporation Artificial intelligence designed antimicrobial peptides
CN115668237A (zh) * 2020-05-22 2023-01-31 巴斯夫涂料有限公司 化学混合物的特性预测
US12079730B2 (en) 2020-05-28 2024-09-03 International Business Machines Corporation Transfer learning for molecular structure generation
US20230223112A1 (en) * 2020-06-26 2023-07-13 Google Llc Retrosynthesis using neural networks
US20220059196A1 (en) * 2020-08-24 2022-02-24 Peptilogics, Inc. Artificial intelligence engine for generating candidate drugs using experimental validation and peptide drug optimization
CN112116963B (zh) * 2020-09-24 2024-11-19 深圳智药信息科技有限公司 自动药物设计方法、系统、计算设备及计算机可读存储介质
US11127488B1 (en) 2020-09-25 2021-09-21 Accenture Global Solutions Limited Machine learning systems for automated pharmaceutical molecule screening and scoring
US20220138537A1 (en) * 2020-11-02 2022-05-05 International Business Machines Corporation Probabilistic nonlinear relationships cross-multi time series and external factors for improved multivariate time series modeling and forecasting
CN112270951B (zh) * 2020-11-10 2022-11-01 四川大学 基于多任务胶囊自编码器神经网络的全新分子生成方法
JP7603965B2 (ja) * 2020-11-18 2024-12-23 株式会社国際電気通信基礎技術研究所 分類器の訓練方法及び訓練装置、及びコンピュータプログラム
US20220165366A1 (en) * 2020-11-23 2022-05-26 International Business Machines Corporation Topology-Driven Completion of Chemical Data
US20220165359A1 (en) 2020-11-23 2022-05-26 Peptilogics, Inc. Generating anti-infective design spaces for selecting drug candidates
CN112582032B (zh) * 2020-11-27 2024-05-17 北京科技大学 基于机器学习模型设计高热稳定性铁基软磁非晶合金
US20220189578A1 (en) * 2020-12-14 2022-06-16 International Business Machines Corporation Interpretable molecular generative models
CN114627981A (zh) * 2020-12-14 2022-06-14 阿里巴巴集团控股有限公司 化合物分子结构的生成方法及装置、非易失性存储介质
US11610139B2 (en) 2020-12-16 2023-03-21 Ro5 Inc. System and method for the latent space optimization of generative machine learning models
US20220222520A1 (en) * 2021-01-13 2022-07-14 International Business Machines Corporation Supervised vae for optimization of value function and generation of desired data
JP7601205B2 (ja) * 2021-03-22 2024-12-17 日本電気株式会社 情報処理装置、情報処理方法、及びプログラム
US20220318689A1 (en) * 2021-04-06 2022-10-06 Unlearn.AI, Inc. Systems and Methods for Model Selection
US11868531B1 (en) 2021-04-08 2024-01-09 Meta Platforms Technologies, Llc Wearable device providing for thumb-to-finger-based input gestures detected based on neuromuscular signals, and systems and methods of use thereof
CN113223637B (zh) * 2021-05-07 2023-07-25 中国科学院自动化研究所 基于领域知识和深度强化学习的药物分子生成器训练方法
CN113327651A (zh) * 2021-05-31 2021-08-31 东南大学 一种基于变分自编码器和消息传递神经网络的分子图生成方法
US20240286277A1 (en) 2021-07-26 2024-08-29 Bridgestone Corporation Estimation device, estimation method, estimation program, and robot system
WO2023034051A1 (en) * 2021-09-01 2023-03-09 Carnegie Mellon University System and method for material modelling and design using differentiable models
JP7275216B2 (ja) * 2021-09-03 2023-05-17 株式会社サイバーエージェント 広告制作支援プログラム、広告制作支援装置及び広告制作支援方法
TWI789042B (zh) * 2021-10-01 2023-01-01 瑞昱半導體股份有限公司 具有平均量化機制的神經網路建構方法及裝置
US12380329B2 (en) 2022-03-01 2025-08-05 Insilico Medicine Ip Limited Structure-based deep generative model for binding site descriptors extraction and de novo molecular generation
TW202343468A (zh) * 2022-03-01 2023-11-01 香港商英矽智能科技知識產權有限公司 用於結合位點描述符擷取與重新分子生成之以結構為主的深度生成模型
GB2621108A (en) 2022-07-08 2024-02-07 Topia Life Sciences Ltd An automated system for generating novel molecules
US12243292B2 (en) * 2022-09-02 2025-03-04 Lemon Inc. Systems for multi-task joint training of neural networks using multi-label datasets
WO2024172853A1 (en) 2023-02-17 2024-08-22 Unlearn. Ai, Inc. Systems and methods enabling baseline prediction correction
US11868900B1 (en) 2023-02-22 2024-01-09 Unlearn.AI, Inc. Systems and methods for training predictive models that ignore missing features
US11972333B1 (en) * 2023-06-28 2024-04-30 Intuit Inc. Supervisory systems for generative artificial intelligence models
WO2025013188A1 (ja) * 2023-07-10 2025-01-16 富士通株式会社 機械学習プログラム、方法、及び装置
WO2025048807A1 (en) * 2023-08-31 2025-03-06 Stem Ai, Inc. Internodal behavior prediction in machine learning models
WO2025076106A1 (en) * 2023-10-02 2025-04-10 Research Foundation Of The City University Of New York Extracellular vesicle release inhibition identification using drug detection machine learning modeling
WO2025081097A1 (en) * 2023-10-13 2025-04-17 Albert Invent Corp. Generating predictions relating to chemical processes using machine learning models
US20250140355A1 (en) * 2023-10-31 2025-05-01 Microsoft Technology Licensing, Llc Framework for analyzing properties of chemical materials
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
WO2025155298A1 (en) * 2024-01-19 2025-07-24 Visa International Service Association Gated multi-encoder machine learning model for distinguishing attacks from normal transactions
WO2025186253A1 (en) 2024-03-05 2025-09-12 Casillas Pacheco Ruben Alfonso Method, system and computer-readable storage medium for mycelium biocomposite property prediction and method, system and computer-readable storage medium for processing myceliumelectrography signals
WO2025193897A1 (en) * 2024-03-14 2025-09-18 Cellarity, Inc. Targeted molecule generation with latent reinforcement learning

Family Cites Families (19)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5425128A (en) * 1992-05-29 1995-06-13 Sunquest Information Systems, Inc. Automatic management system for speech recognition processes
US5463564A (en) 1994-09-16 1995-10-31 3-Dimensional Pharmaceuticals, Inc. System and method of automatically generating chemical compounds with desired properties
US8704832B2 (en) 2008-09-20 2014-04-22 Mixamo, Inc. Interactive design, synthesis and delivery of 3D character motion data through the web
EP2593844A4 (en) 2010-07-16 2017-05-31 The Trustees of Columbia University in the City of New York Machine learning for power grids
WO2012026929A1 (en) 2010-08-25 2012-03-01 Optibrium Ltd Compound selection in drug discovery
US8924314B2 (en) 2010-09-28 2014-12-30 Ebay Inc. Search result ranking using machine learning
US9088601B2 (en) 2010-12-01 2015-07-21 Cisco Technology, Inc. Method and apparatus for detecting malicious software through contextual convictions, generic signatures and machine learning techniques
US8311973B1 (en) 2011-09-24 2012-11-13 Zadeh Lotfi A Methods and systems for applications for Z-numbers
US9916538B2 (en) 2012-09-15 2018-03-13 Z Advanced Computing, Inc. Method and system for feature detection
US8484022B1 (en) * 2012-07-27 2013-07-09 Google Inc. Adaptive auto-encoders
US20140046879A1 (en) 2012-08-13 2014-02-13 Predixion Software, Inc. Machine learning semantic model
EP2889791A4 (en) 2012-08-27 2016-04-13 Kyoto Constella Technologies Co Ltd DEVICE FOR DESIGNING A CONNECTION PROCESS FOR THE DESIGN OF A CONNECTION AND COMPUTER PROGRAM
US20140278130A1 (en) * 2013-03-14 2014-09-18 William Michael Bowles Method of predicting toxicity for chemical compounds
US20140310218A1 (en) 2013-04-11 2014-10-16 Nec Laboratories America, Inc. High-Order Semi-RBMs and Deep Gated Neural Networks for Feature Interaction Identification and Non-Linear Semantic Indexing
US10318881B2 (en) * 2013-06-28 2019-06-11 D-Wave Systems Inc. Systems and methods for quantum processing of data
WO2015017798A2 (en) * 2013-08-02 2015-02-05 CRIXlabs, Inc. Method and system for predicting spatial and temporal distributions of therapeutic substance carriers
US20180276348A1 (en) * 2015-10-30 2018-09-27 Halliburton Energy Services, Inc. Producing chemical formulations with cognitive computing
KR102457974B1 (ko) 2015-11-04 2022-10-21 삼성전자주식회사 신규 물질 탐색 방법 및 장치
US10776712B2 (en) 2015-12-02 2020-09-15 Preferred Networks, Inc. Generative machine learning systems for drug design

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