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RESEARCH PAPER · Nanoscale · 2018

Multiscale prediction of functional self-assembled materials using machine learning: high-performance surfactant molecules

Takuya Inokuchi, Na Li, Kei Morohoshi, Noriyoshi Arai

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Multiscale prediction of functional self-assembled materials using machine learning: high-performance surfactant moleculesOriginalTheoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters46Predicting molecular ordering in a binary liquid crystal using machine learning30Janus Nanoparticles Enable Entropy-Driven Mixing of Bicomponent Hydrogels20Design and Development of Lubricating Material Database and Research on Performance Prediction Method of Machine Learning28Numerical simulation, clustering, and prediction of multicomponent polymer precipitation9Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression2Atomic column heights detection in metallic nanoparticles using deep convolutional learning28Effect of the Janus Amphiphilic Wall on the Viscosity Behavior of Aqueous Surfactant Solutions3Deep learning model for predicting phase diagrams of block copolymers34Surface science of cosmetic substrates, cleansing actives and formulations68Insights on features' contribution to desalination dynamics and capacity of capacitive deionization through machine learning study48Interactions between Acrylate/Methacrylate Biomaterials and Organic Foulants Evaluated by Molecular Dynamics Simulations of Simplified Binary Mixtures11Creation of Functional Giant Vesicles through Approaches of Synthetic Chemistry0COUPLING MACHINE LEARNING AND MESOSCALE MODELING TO STUDY THE FLOW OF SEMI-DENSE AND DENSE SUSPENSIONS0Recent advances in utility of artificial intelligence towards multiscale colloidal based materials design46Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network19Coarse-Grained Molecular Simulation for Soft Matters0Supervised learning for accurate mesoscale simulations of suspension flow in wall-bounded geometries4Digital Innovation Enabled Nanomaterial Manufacturing; Machine Learning Strategies and Green Perspectives90Reproduction of super-multicomponent self-assembled structures and their functionality using coarse-grained molecular simulation – the example of cleansing agents9Influence of Molecular Structures of Organic Foulants on the Antifouling Properties of Poly(2-methoxyethyl acrylate) and Its Analogs: A Molecular Dynamics Study4Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter22Investigating the interaction parameters on ventilation supercavitation phenomena: Experimental and numerical analysis with machine learning interpretation18Research on composition-process-property prediction of die casting Al alloys via combining feature creation and attention mechanisms21Tying carbon nanotubes using the double helix structure of a trefoil knot6Surfactants produced from carbohydrate derivatives: Part 2. A review on the value chain, synthesis, and the potential role of artificial intelligence within the biorefinery concept25Accurate prediction of magnetocaloric effect in NiMn‐based Heusler alloys by prioritizing phase transitions through explainable machine learning25Advancing micro-nano supramolecular assembly mechanisms of natural organic matter by machine learning for unveiling environmental geochemical processes12Feature vectorization of microphase-separated structures in polymeric materials using dissipative particle dynamics and persistent homology for machine learning applications9Artificial Intelligence-Assisted Design of Nanomedicines for Breast Cancer Diagnosis and Therapy: Advances, Challenges, and Future Directions97Effect of Propylene–Oxide Segment Length on Cleansing Performance of Detergents With Nonionic Surfactants3Predicting the surface tension of mixed surfactant systems through theory and machine learning4Polymers and the eco-design transformation. A cosmetic perspective3The emerging role of machine learning in nanomaterials research: applications, challenges, and future directions8

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  1. Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters

    RSC Advances · 2018-01-01

    Koji Okuwaki, Yuji Mochizuki, Hideo Doi, Shutaro Kawada, Taku Ozawa, Kenji Yasuoka

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  2. Predicting molecular ordering in a binary liquid crystal using machine learning

    Liquid Crystals · 2019-08-27

    Takuya Inokuchi, Ryosuke Okamoto, Noriyoshi Arai

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  3. Janus Nanoparticles Enable Entropy-Driven Mixing of Bicomponent Hydrogels

    Langmuir · 2019-10-28

    Shensheng Chen, Xin Yong

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  4. Design and Development of Lubricating Material Database and Research on Performance Prediction Method of Machine Learning

    Scientific Reports · 2019-12-30

    Dan Jia, Haitao Duan, Shengpeng Zhan, Yongliang Jin, Bingxue Cheng, Jian Li

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  5. Numerical simulation, clustering, and prediction of multicomponent polymer precipitation

    Data-Centric Engineering · 2020-01-01

    Pavan Inguva, Lachlan R. Mason, Indranil Pan, Miselle Hengardi, Omar K. Matar

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  6. Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression

    Frontiers in Chemistry · 2020-03-31

    Wei Zhao, Qing Li, Xian-Hui Huang, Lihua Bie, Jun Gao

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  7. Atomic column heights detection in metallic nanoparticles using deep convolutional learning

    Computational Materials Science · 2020-04-07

    Marco Ragone, Vitaliy Yurkiv, Boao Song, Ajaykrishna Ramsubramanian, Reza Shahbazian‐Yassar, Farzad Mashayek

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  8. Effect of the Janus Amphiphilic Wall on the Viscosity Behavior of Aqueous Surfactant Solutions

    Langmuir · 2020-08-17

    Hiroaki Tsujinoue, Yusei Kobayashi, Noriyoshi Arai

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  9. Deep learning model for predicting phase diagrams of block copolymers

    Computational Materials Science · 2020-12-10

    Takeshi Aoyagi

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  10. Surface science of cosmetic substrates, cleansing actives and formulations

    Advances in Colloid and Interface Science · 2021-02-18

    Gustavo S. Luengo, Anne‐Laure Fameau, Fabien Léonforte, Andrew J. Greaves

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  11. Insights on features' contribution to desalination dynamics and capacity of capacitive deionization through machine learning study

    Desalination · 2021-06-25

    Farzin Saffarimiandoab, Riccardo Mattesini, Wanyi Fu, Erçan E. Kuruoğlu, Xihui Zhang

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  12. Interactions between Acrylate/Methacrylate Biomaterials and Organic Foulants Evaluated by Molecular Dynamics Simulations of Simplified Binary Mixtures

    ACS Biomaterials Science & Engineering · 2021-07-30

    Ryo Nagumo, Takumi Matsuoka, Shuichi Iwata

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  13. Creation of Functional Giant Vesicles through Approaches of Synthetic Chemistry

    Oleoscience · 2022-01-01

    Taisuke Banno

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  14. COUPLING MACHINE LEARNING AND MESOSCALE MODELING TO STUDY THE FLOW OF SEMI-DENSE AND DENSE SUSPENSIONS

    Unknown journal · 2022-01-31

    ERIKA IMADA BARCELOS

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  15. Recent advances in utility of artificial intelligence towards multiscale colloidal based materials design

    Colloids and Interface Science Communications · 2022-02-17

    Aref Abbasi Moud

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  16. Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network

    Computational Materials Science · 2022-02-28

    Takeshi Aoyagi

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  17. Coarse-Grained Molecular Simulation for Soft Matters

    Journal of the Japan Society of Colour Material · 2022-04-20

    Noriyoshi Arai

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  18. Supervised learning for accurate mesoscale simulations of suspension flow in wall-bounded geometries

    Physics of Fluids · 2022-05-01

    Erika I. Barcelos, Shaghayegh Khani, Mônica F. Naccache, João Manuel Maia

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  19. Digital Innovation Enabled Nanomaterial Manufacturing; Machine Learning Strategies and Green Perspectives

    Nanomaterials · 2022-08-01

    Georgios Konstantopoulos, Elias P. Koumoulos, Costas A. Charitidis

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  20. Reproduction of super-multicomponent self-assembled structures and their functionality using coarse-grained molecular simulation – the example of cleansing agents

    Molecular Systems Design & Engineering · 2023-01-01

    T. Yokoyama, Hideki Miwake, Masugu Hamaguchi, Ryoichi Nakatake, Noriyoshi Arai

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  21. Influence of Molecular Structures of Organic Foulants on the Antifouling Properties of Poly(2-methoxyethyl acrylate) and Its Analogs: A Molecular Dynamics Study

    ACS Biomaterials Science & Engineering · 2023-06-24

    Ryo Nagumo, Yui Suzuki, Ibuki Nakata, Takumi Matsuoka, Shuichi Iwata

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  22. Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter

    Molecular Systems Design & Engineering · 2023-10-20

    Yuuki Ishiwatari, T. Yokoyama, Tomoya Kojima, Taisuke Banno, Noriyoshi Arai

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  23. Investigating the interaction parameters on ventilation supercavitation phenomena: Experimental and numerical analysis with machine learning interpretation

    Physics of Fluids · 2023-11-01

    Hossein Ali Kamali, Mahmoud Pasandidehfard

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  24. Research on composition-process-property prediction of die casting Al alloys via combining feature creation and attention mechanisms

    Journal of Materials Research and Technology · 2023-11-30

    Jian Lin Yang, Bo Liu, Haiyou Huang

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  25. Tying carbon nanotubes using the double helix structure of a trefoil knot

    Extreme Mechanics Letters · 2024-03-26

    Byeonghwa Goh, Joonmyung Choi

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  26. Surfactants produced from carbohydrate derivatives: Part 2. A review on the value chain, synthesis, and the potential role of artificial intelligence within the biorefinery concept

    Journal of Surfactants and Detergents · 2024-05-21

    Ronald Márquez, Maria Soledad Ortiz, NELSON A. BARRIOS, Ramón E. Vera, Álvaro Javier Patiño Agudelo, Keren A. Vivas, Mariangeles Salas, Franklin Zambrano, Eric Theiner

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  27. Accurate prediction of magnetocaloric effect in NiMn‐based Heusler alloys by prioritizing phase transitions through explainable machine learning

    Rare Metals · 2024-08-29

    Yichuan Tang, Kaiyan Cao, Ruonan Ma, Jia‐Bin Wang, Yin Zhang, Dongyan Zhang, Chao Zhou, Fanghua Tian, Minxia Fang, Sen Yang

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  28. Advancing micro-nano supramolecular assembly mechanisms of natural organic matter by machine learning for unveiling environmental geochemical processes

    Environmental Science Processes & Impacts · 2024-12-19

    Ming Zhang, Yihui Deng, Qianwei Zhou, Jing Gao, Daoyong Zhang, Xiangliang Pan

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  29. Feature vectorization of microphase-separated structures in polymeric materials using dissipative particle dynamics and persistent homology for machine learning applications

    Digital Discovery · 2025-01-01

    Y. Higashi, Koji Okuwaki, Yuji Mochizuki, Tsuyohiko Fujigaya, Koichiro Kato

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  30. Artificial Intelligence-Assisted Design of Nanomedicines for Breast Cancer Diagnosis and Therapy: Advances, Challenges, and Future Directions

    BioNanoScience · 2025-05-21

    Maryam Shirzad, Mina Shaban, Vahideh Mohammadzadeh, Abbas Rahdar, Sonia Fathi‐karkan, Zakieh Sadat Hoseini, Mehrdad Najafi, Zelal Jaber Kharaba, M. Ali Aboudzadeh

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  31. Effect of Propylene–Oxide Segment Length on Cleansing Performance of Detergents With Nonionic Surfactants

    Journal of Surfactants and Detergents · 2025-07-28

    Naoya Osato, Akinori Joko, Hayata Ikeda, Noriyoshi Arai

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  32. Predicting the surface tension of mixed surfactant systems through theory and machine learning

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2025-09-23

    Dihao Qing, Zhengyang Lu, Linxi Hou, Wei Dai, Jianquan Hong, Xin Quan Ge

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  33. Polymers and the eco-design transformation. A cosmetic perspective

    Green Materials · 2025-09-30

    Gustavo S. Luengo, Hugo Tanner, Jacques L’Haridon, Julien Portal, Fabien Léonforte, Fabien E. I. Deswarte, Sandrine Chodorowski‐Kimmès, Michel Philippe

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  34. The emerging role of machine learning in nanomaterials research: applications, challenges, and future directions

    Journal of Nanoparticle Research · 2025-10-25

    Juhi Jannat Mim, Saifuddun Rakib, Shahana Akter, Jannat Rosul Nisha, Safiullah Khan, Sayma Rahman, Mehedi Hasan Manik, Nayem Hossain

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