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RESEARCH PAPER · Advanced Science · 2022

Polygrammar: Grammar for Digital Polymer Representation and Generation

Minghao Guo, Wan Shou, Liane Makatura, Timothy Erps, Michael Foshey, Wojciech Matusik

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42 direct citing works

Polygrammar: Grammar for Digital Polymer Representation and GenerationOriginalAn extensible software platform for accelerating polymer discovery through informatics and artificial intelligence development5A review on the application of molecular descriptors and machine learning in polymer design108Emerging Trends in Machine Learning: A Polymer Perspective187Predicting the complex stress-strain curves of polymeric solids by classification-embedded dual neural network28Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials102Sizing up feature descriptors for macromolecular machine learning with polymeric biomaterials37Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language39Quantifying Pairwise Similarity for Complex Polymers16DISeR: Designing Imaging Systems with Reinforcement Learning4Application of Digital Methods in Polymer Science and Engineering28Generative BigSMILES: an extension for polymer informatics, computer simulations & ML/AI51Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows22Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance11Graph representation of multi-dimensional materials2Predicting polymerization reactions via transfer learning using chemical language models20AI for organic and polymer synthesis36Machine learning-assisted investigations toward polymer synthesis2Inverse design of copolymers including stoichiometry and chain architecture25A systematic review of recent advances in the application of machine learning in membrane-based gas separation technologies19Polymer Property Prediction Using Machine Learning4Machine Learning in Polymer Research167Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach6Building hybrid AI models in chemical engineering: A tutorial review17A review on electrolyte innovation enabled by machine learning for energy storage applications5GNN-SKAN: Advancing Molecular Representation Learning with SwallowKAN3Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials5Adding machine learning to the polymer reaction engineering toolbox13Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows9Using Machine Learning for Green Substitution of Industrial Chemicals: Integrating Functionality, Hazard, and Life Cycle Impact17Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers1Exploring grammar-guided design and evolution of polyominoes with modular soft robots0Harnessing Artificial Intelligence (AI) for a greener future: a review of AI advancements in green chemistry, chemical processes and sustainable materials3PolyGraphPy: A unified Python framework for atomistic simulation and machine learning-driven polymer design0

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  1. An extensible software platform for accelerating polymer discovery through informatics and artificial intelligence development

    ChemRxiv · 2022-06-27

    Nathaniel H. Park, Matteo Manica, Jannis Born, Dmitry Yu. Zubarev, Nil Adell Mill, James L. Hedrick, Pedro L. Arrechea, Tim Erdmann

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  2. A review on the application of molecular descriptors and machine learning in polymer design

    Polymer Chemistry · 2023-01-01

    Yuankai Zhao, Roger J. Mulder, Shadi Houshyar, Tu C. Le

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  3. Emerging Trends in Machine Learning: A Polymer Perspective

    ACS Polymers Au · 2023-01-18

    Tyler B. Martin, Debra J. Audus

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  4. Predicting the complex stress-strain curves of polymeric solids by classification-embedded dual neural network

    Materials & Design · 2023-02-18

    Han Liu, Feng-Yang Wu, Gan‐Ji Zhong, Zhong‐Ming Li

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  5. Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

    Chemical Reviews · 2023-05-04

    Vinayak Bhat, Connor P. Callaway, Chad M. Risko

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  6. Sizing up feature descriptors for macromolecular machine learning with polymeric biomaterials

    npj Computational Materials · 2023-06-12

    Samantha Stuart, Jeffrey Watchorn, Frank Gu

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  7. Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language

    Nature Communications · 2023-06-21

    Nathaniel H. Park, Matteo Manica, Jannis Born, James L. Hedrick, Tim Erdmann, Dmitry Yu. Zubarev, Nil Adell Mill, Pedro L. Arrechea

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  8. Quantifying Pairwise Similarity for Complex Polymers

    Macromolecules · 2023-09-06

    Jiale Shi, Nathan Rebello, Dylan J. Walsh, Weizhong Zou, Michael E. Deagen, Bruno S. Leão, Debra J. Audus, Bradley D. Olsen

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  9. DISeR: Designing Imaging Systems with Reinforcement Learning

    IEEE/CVF International Conference on Computer Vision (ICCV) · 2023-10-01

    Tzofi Klinghoffer, Kushagra Tiwary, Nikhil Behari, Bhavya Agrawalla, Ramesh Raskar

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  10. Application of Digital Methods in Polymer Science and Engineering

    Advanced Functional Materials · 2023-10-27

    Timo Schuett, Patrick Endres, Tobias Standau, Stefan Zechel, Rodrigo Queiroz Albuquerque, Christian Brütting, Holger Ruckdäschel, Ulrich S. Schubert

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  11. Generative BigSMILES: an extension for polymer informatics, computer simulations & ML/AI

    Digital Discovery · 2023-11-17

    Ludwig Schneider, Dylan J. Walsh, Bradley D. Olsen, Juan Pablo

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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. Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance

    ACS Polymers Au · 2024-01-10

    Jiale Shi, Dylan J. Walsh, Weizhong Zou, Nathan Rebello, Michael E. Deagen, Katharina A. Fransen, Xian Gao, Bradley D. Olsen, Debra J. Audus

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  14. Graph representation of multi-dimensional materials

    Journal of Physics Materials · 2024-04-01

    Carina T Cai, Amanda J. Parker, Amanda Susan Barnard

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  15. Predicting polymerization reactions via transfer learning using chemical language models

    npj Computational Materials · 2024-06-04

    Brenda de Souza Ferrari, Matteo Manica, Ronaldo Giro, Teodoro Laino, Mathias Bernhard Steiner

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  16. AI for organic and polymer synthesis

    Science China Chemistry · 2024-06-26

    Xin Hong, Qi Yang, Kuangbiao Liao, Jianfeng Pei, Mao Chen, Fanyang Mo, Hua Lu, Wen-Bin Zhang, Haisen Zhou, Jiaxiao Chen, Lebin Su, Shuo‐Qing Zhang, Siyuan Liu, Xu Huang, Yizhou Sun, Yuxiang Wang, Zexi Zhang, Zhunzhun Yu, Sanzhong Luo, Xuefeng Fu, Shu‐Li You

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  17. Machine learning-assisted investigations toward polymer synthesis

    Chinese Science Bulletin (Chinese Version) · 2024-09-25

    Zexi Zhang, Zhanxiang Cai, Wenbin Zhang, Hua lu, Mao Chen

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  18. Inverse design of copolymers including stoichiometry and chain architecture

    Chemical Science · 2024-12-17

    Gabriel Vogel, Jana M. Weber

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  19. A systematic review of recent advances in the application of machine learning in membrane-based gas separation technologies

    Applied Energy · 2024-12-27

    Farideh Abdollahi, Arash Khosravi, Seçkin Karagöz, Ahmad Keshavarz

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  20. Polymer Property Prediction Using Machine Learning

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

    Vijith Parambil, Ujjwal Tripathi, Hritik Goyal, Rohit Batra

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  21. Machine Learning in Polymer Research

    Advanced Materials · 2025-02-09

    Wei Chun Ge, Ramindu De Silva, Yanan Fan, Scott A. Sisson, Martina H. Stenzel

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  22. Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach

    Computational Materials Science · 2025-04-10

    Han Xu, Xuexian Yu, Jun Liu, Xiang Yang Gao

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  23. Building hybrid AI models in chemical engineering: A tutorial review

    Computers & Chemical Engineering · 2025-07-02

    Arijit Chakraborty, Naz Pinar Taskiran, Rishab Kottooru, Vipul Mann, Venkat Venkatasubramanian

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  24. A review on electrolyte innovation enabled by machine learning for energy storage applications

    Materials Today Physics · 2025-07-16

    Nishant Shukla, Manashi Saikia, Madhuryya Deka

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  25. GNN-SKAN: Advancing Molecular Representation Learning with SwallowKAN

    ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD) · 2025-08-03

    Ruifeng Li, Mingqian Li, Wei Liu, Hongyang Chen

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  26. Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2025-09-01

    Isabel Cooley, W.J. Wang, Vladimir A. Kozyrev, Ricky D. Wildman, Blair F. Johnston, Anna K. Croft

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  27. Adding machine learning to the polymer reaction engineering toolbox

    Progress in Polymer Science · 2025-09-25

    Kiarash Farajzadehahary, Shaghayegh Hamzehlou, Nicholas Ballard

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  28. Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows

    Macromolecules · 2025-10-28

    Hannah N. Turney, Micaela Matta

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  29. Using Machine Learning for Green Substitution of Industrial Chemicals: Integrating Functionality, Hazard, and Life Cycle Impact

    Chemical Reviews · 2026-01-02

    Haobo Wang, Jingwen Chen, Wenjia Liu, Dailong Wang, Yuhang Song, Huixiao Hong, Tong Wang, Paul T. Anastas, Julie Beth Zimmerman

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  30. Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers

    Macromolecular Rapid Communications · 2026-01-06

    Tian Tian, Yinyin Bao

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  31. Exploring grammar-guided design and evolution of polyominoes with modular soft robots

    Genetic Programming and Evolvable Machines · 2026-03-24

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  32. Harnessing Artificial Intelligence (AI) for a greener future: a review of AI advancements in green chemistry, chemical processes and sustainable materials

    Applied Intelligence · 2026-06-01

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  33. PolyGraphPy: A unified Python framework for atomistic simulation and machine learning-driven polymer design

    Computational Materials Science · 2026-09-14

    João Duarte, Shruti Venkatram, Morgan M. Cencer, Traian Dumitrică, Ketson R. M. dos Santos

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