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Digital Discovery, 2025, 4, 195
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Functional monomer design for synthetically accessible polymers

Seonghwan Kim, Charles M. Schroeder and Nicholas E. Jackson

Chem. Sci., 2025, 16, 4755
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Computer aided recipe design: optimization of polydisperse chemical mixtures using molecular descriptors

Anja MacKenzie, Jakob Schneider, Jan Meyer and Christoph Loschen

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Benchmarking study of deep generative models for inverse polymer design

Tianle Yue, Lei Tao, Vikas Varshney and Ying Li

Digital Discovery, 2025, 4, 910
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Inverse design of copolymers including stoichiometry and chain architecture

Gabriel Vogel and Jana M. Weber

Chem. Sci., 2025, 16, 1161
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Convergence of high throughput experimentation and machine learning to rapidly advance application-specific polymer development

Mashrafee Aryan, Daniel Struble, Felix Campbell, Saroj Upreti, S. M. Ashik Abedin, Aahil Khambawla, Jeetain Mittal, Michael S. Dimitriyev, Emily B. Pentzer, Svetlana A. Sukhishvili, Xiaodan Gu and Boran Ma

RSC Appl. Polym., 2026
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Generative Multi-Property Refinement of Polymer Chemistries

Seonghwan Kim, Charles M. Schroeder and Nicholas E. Jackson

Macromolecules, 2026
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Recommendations to Improve Text-Based Representation Systems for Polyolefins

A. Nolan Wilson, Fernando L. Vargas-Lara and George Rodriguez

J. Chem. Inf. Model., 2025, 65, 7337
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Periodicity-aware deep learning for polymers

Yuhui Wu, Cong Wang, Xintian Shen, Tianyi Zhang, Peng Zhang and Jian Ji

Nat Comput Sci, 2025, 5, 1214
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In-Line Molar Mass Determination in Semidilute Polymer Solutions

Johann L. Rapp, Eric P. Weeda, Ryan Sayko, Nick Legaux, Foad Vashahi, Sergei S. Sheiko, Andrey V. Dobrynin and Frank A. Leibfarth

Macromolecules, 2026, 59, 4039
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Machine Learning for the Optimization of the Bioplastics Design

Neelesh Ashok, Pilar Garcia-Diaz, Marta E. G. Mosquera and Valentina Sessini

Macromol, 2025, 5, 38
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Artificial intelligence at scale in the chemical industry: from legacy to leadership

Leo Chiang, Dan Christiansen, Matthew R Malloure, Luis Briceno-Mena and Sun Hye Kim

Current Opinion in Chemical Engineering, 2026, 51, 101229
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Improving Fidelity and Diversity in Chemical Language Transformers for Inverse Molecular Design

Alexander W. Rogers, Ruediger Zillmer, Amanda Lane, Adam Kowalski and Dongda Zhang

J. Chem. Inf. Model., 2026, 66, 3059
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Molecular Insights into the Atmospheric Water Harvesting Hydrogels: A Review

Mingrui Jiang, Yongyun Jin, Bing Dong and Zhao Qin

Polymer Reviews, 2026, 66, 721
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Machine learning in polymer science: A new lens for physical and chemical exploration

Xiaoqin Cao, Yongqing Zhang, Zhenghua Sun, Hongyao Yin and Yujun Feng

Progress in Materials Science, 2026, 156, 101544
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Machine learning prediction of heat capacity of polymers as a function of temperature

Kazuhiko Ishikiriyama

Polymer, 2025, 339, 129171
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Design of functional and sustainable polymers assisted by artificial intelligence

Huan Tran, Rishi Gurnani, Chiho Kim, Ghanshyam Pilania, Ha-Kyung Kwon, Ryan P. Lively and Rampi Ramprasad

Nat Rev Mater, 2024, 9, 866
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Multi-objective Bayesian Optimization for Experimental Design in Copolymerization and Revealing Chemical Mechanism of Pareto Fronts

Hiromu Yamada, Shogo Takasuka, 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 and Mikiya Fujii

ACS Appl. Eng. Mater., 2025, 3, 2402
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Designing Polymers with Molecular Weight Distribution-Based Machine Learning

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

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ACS Polym. Au, 2024, 4, 66
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Predictive Approaches for 3D‐Printing: Methods and Approaches for Polymeric Materials

Isabel Cooley, Weiling Wang, Vladimir Kozyrev, Ricky D. Wildman, Blair F. Johnston and Anna K. Croft

WIREs Comput Mol Sci, 2025, 15
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Exploring SMILES and BigSMILES: Toward Efficient and Scalable Polymer Representations for Machine Learning

Haoke Qiu and Zhao-Yan Sun

Macromolecules, 2025, 58, 7084
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Artificial Intelligence Informed Hydrogel Biomaterials in Additive Manufacturing

Zhizhou Zhang, Zach Z. Tao, Ruiling Du, Runxin Huo and Xiangrui Zheng

Gels, 2025, 11, 981
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Polymer informatics: Integrating data‐driven strategies, advanced machine learning, and automated synthesis for next‐generation polymer design

Md. Saiful Islam, Tamanna Hoque, Junied Islam Shuvo, Sheta Roy Tori, Sadit Bihongo Malitha, Md. Zahangir Alam and A. M. Sarwaruddin Chowdhury

InfoScience, 2026
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Property-guided generation of complex polymer topologies using variational autoencoders

Shengli Jiang, Adji Bousso Dieng and Michael A. Webb

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Adding machine learning to the polymer reaction engineering toolbox

Kiarash Farajzadehahary, Shaghayegh Hamzehlou and Nicholas Ballard

Progress in Polymer Science, 2025, 170, 102029
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Extending BigSMILES to Include Topological Bonds

Hari R. Sudhakar, Stephen Craig and Bradley D. Olsen

ACS Macro Lett., 2026, 15, 467
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Automation and Machine Learning for Accelerated Polymer Characterization and Development: Past, Potential, and a Path Forward

Peter A. Beaucage, Duncan R. Sutherland and Tyler B. Martin

Macromolecules, 2024, 57, 8661
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Ten Problems in Polymer Reactivity Prediction

Nicholas E. Jackson and Brett M. Savoie

Macromolecules, 2025, 58, 1737
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POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles

Josef Kehrein, Alex Bunker and Robert Luxenhofer

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Insights from Computational Studies of Polymeric Systems for Nucleic Acid Delivery

Jesse Dylan Ziebarth, Hossain Shadman and Yongmei Wang

Mol. Pharmaceutics, 2025, 22, 1160
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A survey of AI-supported materials informatics

Sanjay Chakraborty, Jonas Björk, Martin Dahlqvist, Johanna Rosen and Fredrik Heintz

Computer Science Review, 2026, 59, 100845
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Heat-Resistant Polymer Discovery by Utilizing Interpretable Graph Neural Network with Small Data

Haoke Qiu, Jingying Wang, Xuepeng Qiu, Xuemin Dai and Zhao-Yan Sun

Macromolecules, 2024, 57, 3515
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Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach

Han Xu, Xuexian Yu, Jun Liu and Xiang Gao

Computational Materials Science, 2025, 253, 113887
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AUTONOMOUS POLYMER MATERIALS DISCOVERY: ARTIFICIAL INTELLIGENCE ARCHITECTURES FOR GENERATIVE DESIGN AND CLOSED-LOOP ENGINEERING

AGBOGO Victor Ugbetan, TEFFO Moipone Linda , MAVHUNGU Lucey Mapula , SADIKU Emmanuel Rotimi and INJOR Oryina M.

EJMSE, 2026, 11, 3
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Uni-Macro: A Flexible 3D Transformer for Multicomponent Molecular Systems with Insights into Polymer Deep Learning Paradigms

Jintao Wu and Rui Zhang

Macromolecules, 2026
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A prospective on machine learning challenges, progress, and potential in polymer science

Daniel C. Struble, Bradley G. Lamb and Boran Ma

MRS Communications, 2024, 14, 752
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Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers

Tian Tian and Yinyin Bao

Macromol. Rapid Commun., 2026
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