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RESEARCH PAPER · Accounts of Materials Research · 2024

Machine Learning-Assisted Design of Advanced Polymeric Materials

Liang Gao, Jiaping Lin, Liquan Wang, Lei Du

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Machine Learning-Assisted Design of Advanced Polymeric MaterialsOriginalCompositional Generalization as a Distinct Failure Mode in Materials AI0Scientific Decision-Making with Materials AI — How Models Actually Influence Action: A Review Study1Design of Co‐Cured Multi‐Component Thermosets with Enhanced Heat Resistance, Toughness, and Processability via a Machine Learning Approach13Applications of artificial intelligence and machine learning on critical materials used in cosmetics and personal care formulation design36Computer-aided design of thermosetting benzoxazoles containing bis-endoalkynyl groups: Low melting points and high thermal stability1Deep Learning‐Assisted Design of Novel Donor–Acceptor Combinations for Organic Photovoltaic Materials with Enhanced Efficiency35AI-Enabled Polymer Processing Technology0Density-aware active learning for materials discovery: a case study on functionalized nanoporous materials3On-demand design of materials with enhanced dielectric properties via a machine learning-assisted materials genome approach11Wet chemistry nanoarchitectonics for nanocrystal-based films3When Accuracy Is Not Enough: A Decision-Theoretic Framework for Evaluating Materials AI Models0Discovering polyimides and their composites with targeted mechanical properties through explainable machine learning10Machine Learning Approaches in Polymer Science: Progress and Fundamental for a New Paradigm86On-Demand Polymer Materials for Sustainability and Space3Rationally designed high-temperature polymer dielectrics for capacitive energy storage: An experimental and computational alliance31A rapid UV/Vis assisted designing of benzodithiophene based polymers by machine learning to predict their light absorption for photovoltaics6Interpretable Machine Learning Combined TD-DFT Calculations for the Study of Colorless Transparency Polyimides17Formulation Design of Frontal Polymerization Systems for Epoxy Resins Based on Machine Learning0Machine‐Learning‐Enhanced Trial‐and‐Error for Efficient Optimization of Rubber Composites29Tailoring polymer architectures to drive molecular sieving in protein-polymer hybrids6A graph neural network assisted reverse polymers engineering to design low bandgap benzothiophene polymers for light harvesting applications6Bone-brain interaction: mechanisms and potential intervention strategies of biomaterials31Machine learning approaches for designing polybenzoxazines with balanced thermal stability and dielectric properties3Machine Learning for Developing Sustainable Polymers12Measurement and QSPR modeling of Flory–Huggins parameter for solvent-swollen gels, and gel catalyst informatics9Machine learning in constructing structure–property relationships of polymers10Machine-Learning-Assisted Design of Mechanically Robust Room-Temperature Self-Healing Epoxy Resins26A quantum-transformer hybrid architecture for polymer property prediction: Addressing data sparsity issues4The AI-Driven Transformation in New Materials Manufacturing and the Development of Intelligent Sports14Film-Depth-Dependent Light Absorption Spectroscopy of Organic Thin Films15Machine Learning-Optimized Electroosmotic Regeneration in Composite Adsorbents0PyGAMD: Python graphics processing unit‐accelerated molecular dynamics software8Interpretable Machine Learning Prediction of Polyimide Dielectric Constants: A Feature-Engineered Approach with Experimental Validation11Predicting possible polymer sequences based on given adhesive free energies of polymer-surface interactions using deep learning0Recent Progress of Artificial Intelligence Application in Polymer Materials54Multitarget Generate Electrolyte Additive for Lithium Metal Batteries827Chapter 2 Machine learning applications in material science: unveiling innovative solutions197Chapter 5 AI-powered polymer sequence design: applications and innovations1Machine-Learning-Assisted Molecular Design of Innovative Polymers33Accessing Equilibrious Modulation of Activity, Molecular Weight, and Tacticity for Syndiotactic Propylene Polymerization at Industrial Relevant Temperatures via Rational Design of Single‐Site Catalysts1A review on electrolyte innovation enabled by machine learning for energy storage applications5The Alchemist, the Scientist, and the Robot: Exploring the Potential of Human‐AI Symbiosis in Self‐Driving Polymer Laboratories8Flexible Iontronic Sensing: Ionic Materials, Electrodes, and Encapsulation28Advanced Design for High-Performance and AI Chips16Bridging small molecule calculations and predictable polymer mechanical properties15Statistics in enabling 2D materials: Optimization, predictive modelling, and data-driven discovery9Phytic acid chelation-assisted deep eutectic solvents for constructing high-cycle-stability SnP2O7/C anode materials in Li-Ion batteries0Flame-retardant coatings: Recent advances in materials, mechanisms, and multifunctional applications12Machine Learning-Driven Optimization of Therapeutic Substance Composition for High-Hardness, Fast-Dissolving Microneedles for Androgenetic Alopecia Treatment16Modeling gas transport in organic molecular sieve membranes3Multiphysics advances in analyzing the role of the interfaces and interphases in electrically conductive particle-filled nanocomposites5Graph attention networks decode conductive network mechanism and accelerate design of polymer nanocomposites14Tooling Artificial Intelligence in Polymeric Nanofillers: A Review0In Situ Probing of Polymer Residence on the Nanoparticle Surface by Combining Deep Learning and Single‐Molecule Fluorescence Tracking2Machine-learning-assisted design of re-entrant honeycomb metamaterials with tunable mechanical properties30Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials5AI-driven Automated Construction of Block Copolymer Phase Diagrams10AI Design for High Entropy Alloys: Progress, Challenges and Future Prospects16AI‐Powered Inverse Design of High‐Performance Unidirectional CFRP Composites: Breaking the Compressive‐Tensile Trade‐Off via Machine Learning3Ontology-Based Modelling and Analysis of Sustainable Polymer Systems: PVC Comparative Polymer and Implementation Perspectives5A comprehensive review of synthetic polymers stress on sludge anaerobic digestion resource and value: Current status, mechanisms, and future potential2Thermodynamic Labeling Enables CO 2 Prediction in Polymers of Intrinsic Microporosity under Small Data Constraints2Data-driven accelerated design of non-equimolar rare-earth silicates with phase stability and high CMAS resistance at 1550 ° C1Emerging group-VA 2D materials: Antimonene and bismuthene for nanoelectronics and energy storage43Polymeric Frontiers in Next-Generation Energy Storage: Bridging Molecular Design, Multifunctionality, and Device Applications Across Batteries, Supercapacitors, Solid-State Systems, and Beyond13PolyMetriX: an ecosystem for digital polymer chemistry9Dispersed Generative Inverse Design: Localized Uniformity Accelerating Polymer Property-to-Processing Discovery3Bayesian Optimization in Polymer Modeling: From Coarse‐Graining Foundations to Autonomous Inverse Design5A big data approach to explore core properties of waterborne polyurethane coatings1A Computational Renaissance in High-Energy Density Materials (HEDMs) Research38From hydrophobic to hydrophilic: Enhancing surface properties of parylene F coatings through oxygen plasma modification4Piezoelectric polymer nanocomposite: Fabricating methods for materials and devices4AI‐Assisted Design of Advanced Polymeric Materials: Challenges and Solutions25MOF in catalysis, sensing and energy storage applications39Multifunctional polymers in perovskite photovoltaics: bridging efficiency, stability, and manufacturing12Diversity-oriented route to functional covalent triazine frameworks1Machine learning guidelines for designing next-generation nanocomposite membranes for CO 2 capture12Payload‐Driven Design of Polymeric Carriers for Nucleic Acid Delivery: Insights from Structure–Function Relationships5Machine learning empowered electronic structure calculations: Progress, challenges, and prospects1Symmetry-guided monomer design enables the combinatorial synthesis and targeted screening of polyesters0Fast Phase Prediction of Charged Polymer Blends by White-Box Machine Learning Surrogates3Polymerization of dual-activated alkynes: recent developments and applications5Generative transformer decoder-only model polyGT: Toward polymer informatics comprehension and target polymer inverse design4A Bayesian approach providing design choices and chemical insight for solution-processed thermoelectric polymers0Low-data-driven Prediction of Chemical Reactions involving PVA: A Quantum Chemistry-inspired Multiscale Deep Learning Framework0Numerical simulation of particle-reinforced three-dimensional-printed composites0Smart microdevices for biomedical drug delivery: endogenous stimuli as the key to safer therapeutics13Towards an artificial intelligence ecosystem for performance-driven polymer design1Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers1Extracting and reconstructing knowledge in materials science literature using large language models10Artificial Intelligence Empowered New Materials: Discovery, Synthesis, Prediction to Validation15Machine learning-assisted performance prediction of pervaporation membrane for the separation of alcohol-water mixtures2The path of the separator: Through production, categorization, in-service performance, and sustainable recycling in LIBs4Research Progress on Polymer Materials in High-Voltage Applications: A Review13Physics-informed Neural Network-based Prediction of Multi-factor Coupled Thermal-oxidative Aging Behavior in Polyamide66-Glass Fiber Composites3Artificial intelligence in polymer chemistry: opportunities and challenges1Adaptive Fusion of Graph Neural Networks and Fingerprints via Gating for Multitask Prediction of Polymer Thermal Properties1Advanced organic thermoelectric materials: from fundamentals to applications5Machine-learning for capacitive energy storage polymer dielectrics: opportunities and challenges9Surface-functionalized engineered biochar for efficient adsorption and removal of emerging micropollutants in soil9Customized Design of Twist‐Stacking Films Towards Polarization Multiplexing and Full Polarization Detection1Accelerating design of synthesizable thermally conductive polymers using atomic interaction-embedded deep learning2Molecular Insights into the Atmospheric Water Harvesting Hydrogels: A Review3Digital twin-assisted next-generation ceramic membranes for sustainable heavy metal remediation0Machine learning-assisted property prediction and virtual screening of polyimides for flexible electronic applications1Unlocking anode-free battery performance: AI-enhanced electron microscopy for deciphering layered cathode interfaces0Artificial intelligence integration into intelligent food packaging: Toward real-time monitoring, sustainable circularity, and precision nutrition2Machine Learning-Driven Prediction and Interpretation of Glass Transition Temperature in Polyurethanes0Thermo-Sensitive Polymeric Networks for Next-Generation Wound Management: A Review4Processing-integrated Machine Learning Models for Predicting and Optimizing Mechanical Properties of Polyimides0Sustainable hybrid rubber nanocomposites: a review of green solvents processing and machine learning-driven optimization2Poly(ether ether ketone) Copolymers as Advanced Materials for Energy and Electronics2Recent Advances in Artificial Intelligence in Organic Electronic Research1Opportunities and challenges for polymeric insulation materials in electric vehicles powertrains2A unified kinetic Monte Carlo and Bayesian optimization framework for the circular design of poly(methyl methacrylate): From synthesis to recycling1Unveiling Tribological Mechanisms of MoS2 Coatings on FeNiCr Alloys via Molecular Dynamics and Machine Learning1Machine Learning-Guided Prediction of the Removal Efficiency of Pharmaceuticals and Personal Care Products by Photocatalytic Membranes0PolyT-GNN: A Graph Neural Network Framework for Data-Driven Discovery of High-Temperature Two-Way Shape Memory Polymers0Automated and High-Throughput Phase Separation Control for Supramolecular Polymer Blends Enabled by Machine Learning13D Printing of Porphyrin‐Based Materials: Processes and Applications0A two-stage lstm-based prediction methodology for lamb wave resonators0Inverse process-window identification of key parameters for burst-pressure consistency in type IV cylinders0P‐111: Q‐Index Based AI Modeling for Material Design of Screen‐Printed Resin for Display Applications0Uni-Macro: A Flexible 3D Transformer for Multicomponent Molecular Systems with Insights into Polymer Deep Learning Paradigms0Advanced representations and generative artificial intelligence for polyolefins0Data-Driven Exploration of the Polyethylene Catalyst Chemical Space via Machine Learning0Machine Learning in Materials Science: Data-Driven Discovery and Functional Applications1Structure–property relationships in tailored polyurea coatings: A review0Sequence-defined polymers for predictable gene delivery0Agricultural-based biopolymer packaging films and AI-integrated smart double-layer systems: Trends and innovations in food science and technology0Data-driven machine learning model for predicting multi-functional properties of CNT-polymer nanocomposites using conductivity-informed correlation functions0Machine Learning Driven Material Property Prediction Framework for Intelligent Self Healing Polymer Composites Design0Bridging the scales: From interfacial strength to macroscopic performance in chopped basalt fiber reinforced waterborne epoxy composites via integrated measurement and simulation0Ionic cellulose derivatives: Charge design and advanced applications0PolyBench: A Reproducible Open Benchmark Platform for Repeat-Unit-Based Polymer Property Prediction0Engineering Polymeric Vectors for Nucleic Acid Delivery: Linking Molecular Architecture, Biological Function, and Computational Design0Inverse Design of Copolyamides via Sequence‐Sensitive Multifidelity Hybrid Models and Teacher–Student Genetic Algorithm0Advances in Biodegradable Polymers: Synthesis, Properties and Environmental Applications0LLM‐Powered AI Agents in Materials Science: From Autonomous Design to Autonomous Experimentation0Machine Learning-Guided Design of MQ Silicone Resin Reinforced Addition-Curing Silicone Rubber: From Literature Data Mining to Experimental Validation0Interpretable Tg prediction for polyurethane elastomers under restricted-distribution conditions0Machine Learning-Guided prediction of tensile properties in short carbon fiber reinforced polypropylene composites0Integration of Liquid Handling Robotics, Turbidimetry, and Machine Learning Toward Inverse Design of Lower Critical Solution Temperature Polymer Formulations0Engineering Oxidative Stress for Precision Therapy: Reactive Oxygen Species-Responsive Hydrogel-Nanocarrier Systems as Translational Redox Drug-Delivery Platforms0Machine learning for burning rate prediction of solid propellants0

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