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RESEARCH PAPER · Journal of Chemical Information and Modeling · 2025

Assessing Uncertainty in Machine Learning for Polymer Property Prediction: A Benchmark Study

Hao Tang, Tianle Yue, Ying Li

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Assessing Uncertainty in Machine Learning for Polymer Property Prediction: A Benchmark StudyOriginalMachine-Learning-Assisted Molecular Design of Innovative Polymers33Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials5Machine learning guidelines for designing next-generation nanocomposite membranes for CO 2 capture12Application and prospects of artificial intelligence in condensed matter structural chemistry0Artificial intelligence-driven nanomaterial design and applications: advances, challenges, and future directions0LadderGen: a large-scale generative library of ladder polymers for membrane separations1Molecular and polymer representations for machine learning0Towards an artificial intelligence ecosystem for performance-driven polymer design1Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts22Machine-learning for capacitive energy storage polymer dielectrics: opportunities and challenges9Robust learning from literature data: Model generalizability and uncertainty for predicting conjugated polymer solution conformation0Polymer property prediction using ensemble of directed message-passing neural networks with uncertainty estimation and applicability domain analysis1Machine Learning-Driven Prediction and Interpretation of Glass Transition Temperature in Polyurethanes0Correlation‐Driven Feature Selection of RDKit Descriptors and Molecular Fingerprints for Predicting Polyurethane Glass Transition Temperature1Uncertainty-aware prediction of the glass transition temperature of aliphatic polycarbonates using ensemble machine learning1Microstructural Descriptors-Aware Diffusion-Based model for stochastic reconstruction of composite microstructures0Trust Beyond Accuracy: Conformal Uncertainty Quantification Reveals the Generalization Gap in Polymer Glass Transition Temperature Prediction0Standardized toxicity data curation pipeline: A systematic evaluation of data quality control on QSAR model reproducibility and reliability0Unimodal vs Multimodal Learning: A Systematic Evaluation of Fusion Strategies and Model Design for Molecular Property Prediction and Uncertainty Quantification0AI‐Accelerated Design and Modeling of Organic Electrochemical Energy Materials: From Redox‐Active Molecules to Polymer Electrolytes0Machine Learning-Guided Design of ZIF-8 Polymer Nanocomposites for Sustainable Applications: Current Progress and Future Opportunities0Polymer informatics for decision-making in industrial R&D: Challenges, opportunities, and perspectives0Beyond Permeability Prediction: Machine Learning for Gas-Separation Membranes from Data Curation to Experimentally Validated Discovery0

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23 direct citing papers saved.

  1. Machine-Learning-Assisted Molecular Design of Innovative Polymers

    Accounts of Materials Research · 2025-07-09

    Tianle Yue, Jianxin He, Ying Li

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  2. 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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  3. Machine learning guidelines for designing next-generation nanocomposite membranes for CO 2 capture

    Green Chemistry · 2025-11-25

    Doaa Sallam, Basamat S. Shaheen, Nageh K. Allam

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  4. Application and prospects of artificial intelligence in condensed matter structural chemistry

    Elsevier eBooks · 2026-01-01

    Jinlong Gong, Zhi‐Jian Zhao, Tingting Yang, Li Yang, Zi’ang Ma, Peiqi Wang

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  5. Artificial intelligence-driven nanomaterial design and applications: advances, challenges, and future directions

    New Journal of Chemistry · 2026-01-01

    Yakubu Adekunle Alli, Lukman Shehu Mustapha, Francis Mekunye, Olaoluwa John Adeleke, Terfa Jude Igba, Nelson Oshogwue Etafo, Victor D. Aderibigbe, Sreedeep Dey, Haulison Kojo Yayoh, Kehinde Shola Obayomi, Malama Chisanga

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  6. LadderGen: a large-scale generative library of ladder polymers for membrane separations

    Materials Horizons · 2026-01-01

    Tianle Yue, Subhamoy Mahajan, Nathaniel Straight, Ying Li

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  7. Molecular and polymer representations for machine learning

    Digital Discovery · 2026-01-01

    Chloe Lin, John Taylor, Amanda Susan Barnard, Luke Andrew Connal, Brett Leslie Pollard, Amanda J. Parker

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  8. Towards an artificial intelligence ecosystem for performance-driven polymer design

    Polymer Chemistry · 2026-01-01

    Jie Zhu, Dong Wu, Zhao‐Yan Sun, H. C. Li, Xiayun Huang, Zhihong Nie

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  9. Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts

    Journal of Chemical Information and Modeling · 2026-01-14

    Raquel Parrondo-Pizarro, Jessica Lanini, Raquel Rodríguez-Pérez

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  10. Machine-learning for capacitive energy storage polymer dielectrics: opportunities and challenges

    Progress in Materials Science · 2026-02-12

    Minzheng Yang, Chaofan Wan, Runlin Liu, Junshang Zhang, Zhonghui Shen, Ce‐Wen Nan, Yang Shen

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  11. Robust learning from literature data: Model generalizability and uncertainty for predicting conjugated polymer solution conformation

    APL Machine Learning · 2026-02-25

    Sina Dehghan-Toranposhti, Mohannad Alghamdi, Avery Smith, Martin T. Seifrid

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  12. Polymer property prediction using ensemble of directed message-passing neural networks with uncertainty estimation and applicability domain analysis

    MRS Communications · 2026-03-16

    Vidit Agrawal

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  13. Machine Learning-Driven Prediction and Interpretation of Glass Transition Temperature in Polyurethanes

    ACS Applied Polymer Materials · 2026-04-15

    Yuejie Qin, Zhihao Ma, Xue Li, Jianxiang Shen, Jun Liu

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  14. Correlation‐Driven Feature Selection of RDKit Descriptors and Molecular Fingerprints for Predicting Polyurethane Glass Transition Temperature

    Journal of Polymer Science · 2026-05-04

    Chenglong Li, Hengheng Zhao, Weifeng Zhang, Jun Liu

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  15. Uncertainty-aware prediction of the glass transition temperature of aliphatic polycarbonates using ensemble machine learning

    Polymer Journal · 2026-06-16

    Yoshifumi Amamoto, Ryunosuke Ito, Mikako Murakami, Kohzo Ito, Kazuki Fukushima

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  16. Microstructural Descriptors-Aware Diffusion-Based model for stochastic reconstruction of composite microstructures

    Composite Structures · 2026-07-03

    Hyeonho Hwang, Mohamed H. Hamza, Obed Tetteh, Aditi Chattopadhyay

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  17. Trust Beyond Accuracy: Conformal Uncertainty Quantification Reveals the Generalization Gap in Polymer Glass Transition Temperature Prediction

    ACS Omega · 2026-07-23

    Murat Akdoğan

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  18. Standardized toxicity data curation pipeline: A systematic evaluation of data quality control on QSAR model reproducibility and reliability

    Computational Toxicology · 2026-08-06

    Wenjie Zhu, Yifan Liu, Yuejie Wang, PAN Feng

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  19. Unimodal vs Multimodal Learning: A Systematic Evaluation of Fusion Strategies and Model Design for Molecular Property Prediction and Uncertainty Quantification

    Journal of Chemical Information and Modeling · 2026-08-18

    Joseph Wasswa, George William Kajjumba, Bharath Ramsundar

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  20. AI‐Accelerated Design and Modeling of Organic Electrochemical Energy Materials: From Redox‐Active Molecules to Polymer Electrolytes

    Macromolecular Materials and Engineering · 2026-09-01

    Zhan-Yun Zhang, Giannis Savvas, Jichen Li, Yi Zhou, T.T. Le, Daniel Brandell, Rocío Mercado, Chao Zhang

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  21. Machine Learning-Guided Design of ZIF-8 Polymer Nanocomposites for Sustainable Applications: Current Progress and Future Opportunities

    Processes · 2026-09-09

    Huy Loc Nguyen, Thi Bich Ngoc Nguyen

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  22. Polymer informatics for decision-making in industrial R&D: Challenges, opportunities, and perspectives

    MRS Bulletin · 2026-10-08

    拓也 南, Katsuhisa Yoshida

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  23. Beyond Permeability Prediction: Machine Learning for Gas-Separation Membranes from Data Curation to Experimentally Validated Discovery

    Membranes · 2026-10-13

    Zhengda Lin, Bingjie Yan, Xinhao Sun, Zhe Fu, Xingwei Du, Jun Zhang

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