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RESEARCH PAPER · ACS Applied Polymer Materials · 2020

Small Data Machine Learning: Classification and Prediction of Poly(ethylene terephthalate) Stabilizers Using Molecular Descriptors

Aaron L. Liu, Rahul Venkatesh, Michael McBride, Elsa Reichmanis, J. Carson Meredith, Martha A. Grover

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Small Data Machine Learning: Classification and Prediction of Poly(ethylene terephthalate) Stabilizers Using Molecular DescriptorsOriginalData Science Guided Experiments Identify Conjugated Polymer Solution Concentration as a Key Parameter in Device Performance23Algorithmically Guided Optical Nanosensor Selector (AGONS): Guiding Data Acquisition, Processing, and Discrimination for Biological Sampling15System-Level Network Analysis of a Catechol Component for Redox Bioelectronics12Application of Machine Learning in Developing Quantitative Structure–Property Relationship for Electronic Properties of Polyaromatic Compounds10Dielectric constant prediction of pure organic liquids and their mixtures with water based on interpretable machine learning22Effect of hydrated shell layers on surface tension of electrolyte solutions: Insights from interpretable machine learning5On Bond Incident Degree Indices of Chemical Graphs12Biodegradation of poly(ethylene terephthalate): Mechanistic insights, advances, and future innovative strategies122Collision Cross Section Prediction Based on Machine Learning35Surface tension of binary and ternary mixtures mapping with ASP and UNIFAC models based on machine learning4Atom-Based Machine Learning Model for Quantitative Property–Structure Relationship of Electronic Properties of Fusenes and Substituted Fusenes6Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows22Exploring and Proposing of Donor Molecules for Fullerene-Based Organic Thin-Film Solar Cells Using Machine Learning0Data-driven analysis of dynamical heterogeneity in polymer melts near surfaces1Bayesian optimization of radical polymerization reactions in a flow synthesis system2Bayesian optimization of radical polymerization reactions in a flow synthesis system1Using quantum transport networks for classification: A path toward quantum computing for machine learning2Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells8Bayesian optimization of radical polymerization reactions in a flow synthesis system7Harnessing quantum power: Revolutionizing materials design through advanced quantum computation10Will they stay or will they go? application of machine learning classifiers of purchase and churn prediction to a digital journalistic platform3Low-data machine learning models for predicting thermodynamic properties of solid–solid phase transformations in plastic crystals3Machine learning-guided design of a supramolecular armor for stable and functional perovskite quantum dots1Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling1Machine learning assisted prediction of disperse dye exhaustion on polylactic acid fiber with interpretable model3Machine Learning-Aided Prediction of Molecular Self-Assembly on Metal Surfaces5Machine Learning for Quantitative Prediction of Protein Adsorption on Well-Defined Polymer Brush Surfaces with Diverse Chemical Properties17The Role of Artificial Intelligence and Machine Learning in Polymer Characterization: Emerging Trends and Perspectives10Artificial intelligence in colloid and interface science: Current research, challenges and future directions10An in vitro slow-growth callus conservation strategy for several medicinal plants using response surface methodology and machine learning0Machine Learning-Based Prediction of Polymer Chemical Resistance to Organic Solvents0Visible-Light-Induced, 4CzIPN-Catalyzed Oxidative Coupling of Quinoxalin-2(1 H )-ones with Aromatic Amines0

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  1. Data Science Guided Experiments Identify Conjugated Polymer Solution Concentration as a Key Parameter in Device Performance

    ACS Materials Letters · 2021-08-11

    Rahul Venkatesh, Yulong Zheng, Campbell Viersen, Aaron L. Liu, Carlos Silva, Martha A. Grover, Elsa Reichmanis

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  2. Algorithmically Guided Optical Nanosensor Selector (AGONS): Guiding Data Acquisition, Processing, and Discrimination for Biological Sampling

    Analytical Chemistry · 2021-12-29

    Christopher W. Smith, Mustafa Salih Hizir, Nidhi Nandu, Mehmet Veysel Yigit

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  3. System-Level Network Analysis of a Catechol Component for Redox Bioelectronics

    ACS Applied Electronic Materials · 2022-05-12

    Zhiling Zhao, Si Zhu Wu, Eunkyoung Kim, Chen‐Yu Chen, John Robertson Rzasa, Xiaowen Shi, William E. Bentley, Gregory Francis Payne

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  4. Application of Machine Learning in Developing Quantitative Structure–Property Relationship for Electronic Properties of Polyaromatic Compounds

    ACS Omega · 2022-06-17

    Tuan Hoang Nguyen, Lam H. Nguyen, Thanh N. Truong

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  5. Dielectric constant prediction of pure organic liquids and their mixtures with water based on interpretable machine learning

    Fluid Phase Equilibria · 2022-07-11

    Jiandong Deng, Guozhu Jia

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  6. Effect of hydrated shell layers on surface tension of electrolyte solutions: Insights from interpretable machine learning

    Journal of Molecular Liquids · 2022-11-28

    Jiandong Deng, Guozhu Jia

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  7. On Bond Incident Degree Indices of Chemical Graphs

    Mathematics · 2022-12-21

    Abeer M. Albalahi, Akbar Ali, Zhibin Du, Akhlaq Ahmad Bhatti, Tariq Alraqad, Naveed Iqbal, Amjad E. Hamza

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  8. Biodegradation of poly(ethylene terephthalate): Mechanistic insights, advances, and future innovative strategies

    Chemical Engineering Journal · 2022-12-28

    Anamika Kushwaha, Lalit Goswami, Mamata S. Singhvi, Beom Soo Kim

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  9. Collision Cross Section Prediction Based on Machine Learning

    Molecules · 2023-05-12

    Xiaohang Li, Hongda Wang, Meiting Jiang, Mengxiang Ding, Xiaoyan Xu, Bei Xu, Yadan Zou, Yuetong Yu, Wenzhi Yang

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  10. Surface tension of binary and ternary mixtures mapping with ASP and UNIFAC models based on machine learning

    Physics of Fluids · 2023-06-01

    Jiandong Deng, Yanan Zhang, Guozhu Jia

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  11. Atom-Based Machine Learning Model for Quantitative Property–Structure Relationship of Electronic Properties of Fusenes and Substituted Fusenes

    ACS Omega · 2023-10-02

    Tuan Hoang Nguyen, Khang M. Le, Lam H. Nguyen, Thanh N. Truong

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  12. Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows

    ACS Polymers Au · 2023-12-05

    Erin C. Day, Supraja S. Chittari, Matthew P. Bogen, Abigail Knight

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  13. Exploring and Proposing of Donor Molecules for Fullerene-Based Organic Thin-Film Solar Cells Using Machine Learning

    SSRN Electronic Journal · 2024-01-01

    Yumi Morishita, Misato Yarimizu, Masanori Kaneko, Azusa Muraoka

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  14. Data-driven analysis of dynamical heterogeneity in polymer melts near surfaces

    Computational Materials Science · 2024-01-29

    Wanchen Zhao, Haiyang Huo, Zhao‐Yan Sun, Zhong‐Yuan Lu

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  15. Bayesian optimization of radical polymerization reactions in a flow synthesis system

    ChemRxiv · 2024-03-29

    Shogo Takasuka, Shô Itô, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu‐ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii

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  16. Bayesian optimization of radical polymerization reactions in a flow synthesis system

    ChemRxiv · 2024-04-05

    Shogo Takasuka, Shô Itô, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu‐ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii

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  17. Using quantum transport networks for classification: A path toward quantum computing for machine learning

    Physical Review Applied · 2024-07-17

    Shmuel Lorber, Oded Zimron, Inbal L. Zak, Anat Milo, Yonatan Dubi

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  18. Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells

    Chemical Physics Letters · 2024-10-23

    Yumi Morishita, Misato Yarimizu, Masanori Kaneko, Azusa Muraoka

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  19. Bayesian optimization of radical polymerization reactions in a flow synthesis system

    Science and Technology of Advanced Materials Methods · 2024-11-13

    Shogo Takasuka, Shô Itô, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu‐ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii

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  20. Harnessing quantum power: Revolutionizing materials design through advanced quantum computation

    Materials Genome Engineering Advances · 2024-12-01

    Zikang Guo, Rui Li, Xianfeng He, Jiang Guo, Shenghong Ju

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  21. Will they stay or will they go? application of machine learning classifiers of purchase and churn prediction to a digital journalistic platform

    Journal of Media Business Studies · 2024-12-25

    Daniel O’Brien, Reinhard Kunz

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  22. Low-data machine learning models for predicting thermodynamic properties of solid–solid phase transformations in plastic crystals

    Soft Matter · 2025-01-01

    Tzu‐Hsuan Chao, Alexander Foncerrada, Patrick J. Shamberger, Daniel P. Tabor

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  23. Machine learning-guided design of a supramolecular armor for stable and functional perovskite quantum dots

    Chemical Communications · 2025-01-01

    Xiang Nan He, Chuan Xiong, Mingjun Wang, Shayu Li

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  24. Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling

    Challenges and advances in computational chemistry and physics · 2025-01-01

    José Ferraz-Caetano, Filipe Teixeira, M. Natália D. S. Cordeiro

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  25. Machine learning assisted prediction of disperse dye exhaustion on polylactic acid fiber with interpretable model

    Dyes and Pigments · 2025-02-11

    Shicheng Liu, Du Chen, Fengxuan Zhang, Qiangqiang Zhao, Jinxin He, Xia Dong

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  26. Machine Learning-Aided Prediction of Molecular Self-Assembly on Metal Surfaces

    The Journal of Physical Chemistry C · 2025-02-24

    Xianpeng Wang, Yanxia Ma, Lizhen Huang, Youyong Li, Lu Wang, Lifeng Chi

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  27. Machine Learning for Quantitative Prediction of Protein Adsorption on Well-Defined Polymer Brush Surfaces with Diverse Chemical Properties

    Langmuir · 2025-03-13

    Shiwei Su, Tsukuru Masuda, Madoka Takai

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  28. The Role of Artificial Intelligence and Machine Learning in Polymer Characterization: Emerging Trends and Perspectives

    Chromatographia · 2025-04-04

    Rick S. van den Hurk, Bob W.J. Pirok, Tijmen S. Bos

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  29. Artificial intelligence in colloid and interface science: Current research, challenges and future directions

    Current Opinion in Colloid & Interface Science · 2025-09-15

    Simha Sridharan, Tom Bailey, Agnese Marcato, Elena Simone, Nicholas James Watson

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  30. An in vitro slow-growth callus conservation strategy for several medicinal plants using response surface methodology and machine learning

    BMC Biotechnology · 2026-03-12

    Ye-Won Kim, Han-Sol Lee, Hosakatte Niranjana Murthy, Hyoshin Lee, So-Young Park

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  31. Machine Learning-Based Prediction of Polymer Chemical Resistance to Organic Solvents

    ACS Omega · 2026-05-26

    Shogo Kunieda, Mitsuru Yambe, Hiromori Murashima, Takeru Nakamura, Toshiaki Shintani, Hitoshi Kamijima, Yoshihiro Hayashi, Yosuke Hanawa, Ryo Yoshida

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  32. Visible-Light-Induced, 4CzIPN-Catalyzed Oxidative Coupling of Quinoxalin-2(1 H )-ones with Aromatic Amines

    The Journal of Organic Chemistry · 2026-06-02

    Haifeng Gan, Peipei Ma, Hongli Wu, Fei Cao, Jianliang Zhu

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