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RESEARCH PAPER · npj Computational Materials · 2019

Machine learning enables polymer cloud-point engineering via inverse design

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Machine learning enables polymer cloud-point engineering via inverse designOriginalChallenges and opportunities of polymer design with machine learning and high throughput experimentation71Embedding Physics Domain Knowledge into a Bayesian Network Enables Layer-by-Layer Process Innovation for Photovoltaics4Toward Accelerated Thermoelectric Materials and Process Discovery102Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics46Inverse Design of Potential Singlet Fission Molecules using a Transfer Learning Based Approach1Big-Data Science in Porous Materials: Materials Genomics and Machine Learning599Machine Learning for Polymer Swelling in Liquids34How machine learning can help select capping layers to suppress perovskite degradation188Potentials and challenges of polymer informatics: exploiting machine learning for polymer design17Bias Free Multiobjective Active Learning for Materials Design and Discovery12Machine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity4A Recommender System for Inverse Design of Polycarbonates and Polyesters28Progress and Roadmap for Intelligent Self‐Healing Materials in Autonomous Robotics187Data-driven algorithms for inverse design of polymers100Machine learning glass transition temperature of polyacrylamides using quantum chemical descriptors134Polycarbonate : antimicrobial polymer delivery, monomer synthesis, rapid polymerization and functionalization0The exposome paradigm to predict environmental health in terms of systemic homeostasis and resource balance based on NMR data science16Tackling the Challenge of a Huge Materials Science Search Space with Quantum‐Inspired Annealing28Surface science of cosmetic substrates, cleansing actives and formulations68Bias free multiobjective active learning for materials design and discovery198Two-step machine learning enables optimized nanoparticle synthesis267Obey validity limits of data-driven models through topological data analysis and one-class classification57Deep learning-based estimation of Flory–Huggins parameter of A–B block copolymers from cross-sectional images of phase-separated structures17Multi‐Fidelity High‐Throughput Optimization of Electrical Conductivity in P3HT‐CNT Composites58Data-Driven Ionic Liquid Design for CO2 Capture: Molecular Structure Optimization and DFT Verification56Pushing nanomaterials up to the kilogram scale – An accelerated approach for synthesizing antimicrobial ZnO with high shear reactors, machine learning and high-throughput analysis34Extrapolative Bayesian Optimization with Gaussian Process and Neural Network Ensemble Surrogate Models44Synthesis of functional miktoarm star polymers in an automated parallel synthesizer12Review of machine learning‐driven design of polymer‐based dielectrics50Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning2XGBoost automates the characterisation of reversibly actuating planar-flow-casted NiTi shape memory alloy foil1Featurization strategies for polymer sequence or composition design by machine learning96Machine Learning Prediction on the Fractional Free Volume of Polymer Membranes89New Opportunity: Machine Learning for Polymer Materials Design and Discovery127Inverse Design of Materials by Machine Learning137Predicting Phase Behavior of Linear Polymers in Solution Using Machine Learning55Machine learning assisted synthesis of lithium-ion batteries cathode materials102Data-driven approaches for structure-property relationships in polymer science for prediction and understanding68Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids177Materiomically Designed Polymeric Vehicles for Nucleic Acids: Quo Vadis?18Materials informatics approach using domain modelling for exploring structure–property relationships of polymers14Deep learning in frequency domain for inverse identification of nonhomogeneous material properties37Cross-linked polysaccharides in drug delivery3Machine-Learning-Based Predictions of Polymer and Postconsumer Recycled Polymer Properties: A Comprehensive Review62Computer‐Aided Design of Crosslinked Polymer Membrane Using Machine Learning and Molecular Dynamics15Artificial intelligence automates the characterization of reversibly actuating planar-flow-casted NiTi shape memory alloy foil6Dynamic Modeling of Intrinsic Self-Healing Polymers Using Deep Learning21Ring Repeating Unit: A Deterministic Structure Representation of Polymers for Property Predictions0Computational and data-driven modelling of solid polymer electrolytes21Development of prediction model for cloud point of thermo-responsive polymers by experiment-oriented materials informatics21Electrochemical Cloud Point Temperature from Thermoamperometry: Real-Time Analysis for Phase Transition of Thermoresponsive Polymers1Re-envisioning the design of nanomedicines: harnessing automation and artificial intelligence43The Rise of Machine Learning in Polymer Discovery85Predicting the Temperature-Dependent Tensile properties of Polyphenylsulfone using a Machine learning approach7Data-driven future for nanofiltration: Escaping linearity15Polymer graph neural networks for multitask property learning105Sizing 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 language39A Comparison of Machine Learning Approaches in Predicting Viscosity for Partially Hydrolyzed Polyacrylamide Derivatives3Transfer Learning of Full Molecular Weight Distributions via High-Throughput Computer-Controlled Polymerization34Applied machine learning as a driver for polymeric biomaterials design167SMiPoly: Generation of a Synthesizable Polymer Virtual Library Using Rule-Based Polymerization Reactions37Machine Learning‐Aided Prediction and Construction of a Descriptor for Polymer Properties: A Case Study on the Lower Critical Solution Temperature of Copolymerized N ‐Isopropylacrylamides8In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science99Application of Digital Methods in Polymer Science and Engineering28Polymer design via SHAP and Bayesian machine learning optimizes pDNA and CRISPR ribonucleoprotein delivery47Properties and Mechanisms of Solid-Polymer Electrolytes with Asymmetric Salts0Creation of Polymer Datasets with Targeted Backbones for Screening of High-Performance Membranes for Gas Separation13Machine Learning-based Inverse Design Model of a Transistor1Mathematical modeling of the creation process and aging of polymer composite materials0Accelerated discovery of perovskite solid solutions through automated materials synthesis and characterization29Design of functional and sustainable polymers assisted by artificial intelligence231Machine Learning‐Guided Design and Synthesis of Eco‐Friendly Poly(ethylene oxide) Membranes for High‐Efficacy CO2/N2 Separation13Structural optimization of PNIPAM-derived thermoresponsive polymers: a computational approach employing artificial neural networks and genetic algorithms0Machine Learning-Aided Inverse Design and Discovery of Novel Polymeric Materials for Membrane Separation95Defining "Novel Material" in Generative Models: A Boundary between Chemical Validity and Synthesizability0Machine Learning-Based Methods for Materials Inverse Design: A Review34NMR Data Science0Autonomous platform for solution processing of electronic polymers68Data‐driven deep learning prediction of full molecular weight distribution in polymerization processes8High-throughput and explainable machine learning for lacquer formulations: Enhancing coating development by interpretable models4Parameter efficient multi-model vision assistant for polymer solvation behaviour inference2Machine learning in polymer science: A new lens for physical and chemical exploration35Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials5Computation and machine learning for materials: Past, present, and future perspectives9Adding machine learning to the polymer reaction engineering toolbox13Polymers and the eco-design transformation. A cosmetic perspective3Dispersed Generative Inverse Design: Localized Uniformity Accelerating Polymer Property-to-Processing Discovery3Machine learning and explainable artificial intelligence reveal physical insights into biomass-derived carbon for high-performance supercapacitors13Bioprinted electroactive membrane architectures for adaptive water purification: A frontier review of bioinspired, stimuli-responsive, and self-regulating systems1Generative transformer decoder-only model polyGT: Toward polymer informatics comprehension and target polymer inverse design4Real-World Applications of AI-Designed Polymers0Towards an artificial intelligence ecosystem for performance-driven polymer design1Uncertainty guided inverse design of polymers0Learning nature’s assembly language with polymers1Stimuli-Responsive Smart Polymer: A Precise Era with Artificial Intelligence and Machine Learning8Machine Learning‐Based Inverse Design for Functional Materials: Methods, Challenges, and Engineering Applications19Challenges and opportunities in machine learning for metal additive manufacturing: data scarcity and interpretability4Interpretable Two-Stage Machine Learning for Early and Full Drug Release Prediction in PLGA Microspheres4Harnessing Artificial Intelligence (AI) for a greener future: a review of AI advancements in green chemistry, chemical processes and sustainable materials3Amphiphilic Hollow Microgels at the Liquid–Liquid Interface: Studying Soft Colloids’ Shape and Interior via Computer Simulations and Machine Learning2Advanced representations and generative artificial intelligence for polyolefins0AI-driven EcoBlend optimiser: Machine learning ranking of feedstock oils for biodiesel suitability0AI-Empowered Separation Membranes: Challenges and Opportunities0Artificial intelligence in nanotechnology: current applications and future perspectives0Cross-Scale Machine Learning for Polymer Materials: Linking Molecular Structure, Mesoscale Organization, Processing History, and Macroscopic Properties0Engineering Smart Hydrogels Through Dynamic Polymer Networks for Controlled Drug Delivery0Polymer informatics for decision-making in industrial R&D: Challenges, opportunities, and perspectives0

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