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RESEARCH PAPER · Advanced Functional Materials · 2021

Innovative Materials Science via Machine Learning

Chaochao Gao, Xin Min, Minghao Fang, Tianyi Tao, Xiaohong Zheng, Yangai Liu, Xiaowen Wu, Zhaohui Huang

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Innovative Materials Science via Machine LearningOriginalConstruction of a machine-learning-based prediction model for mechanical properties of ultra-fine-grained Fe–C alloy25Temperature-Dependent Growth of 36 Inner Nanotubes inside Nickelocene, Cobaltocene and Ferrocene-Filled Single-Walled Carbon Nanotubes7High-yield synthesis of CsPbBr 3 nanoparticles: diphenylphosphine as a reducing agent and its effect in Pb-seeding nucleation and growth5Predicting the Materials Properties Using a 3D Graph Neural Network With Invariant Representation15Preparation and performance of Ce-doped far-infrared radiation ceramics by single iron ore tailings22Pd Doped Co3O4 Loaded on Carbon Nanofibers as Highly Efficient Free-Standing Electrocatalyst for Oxygen Reduction and Oxygen Evolution Reactions12Enhanced thermal performance of phase change materials supported by hierarchical porous carbon modified with polydopamine/nano-Ag for thermal energy storage52Artificial intelligence to bring nanomedicine to life189Evaluation of performance of machine learning methods in mining structure–property data of halide perovskite materials21Studying Complex Evolution of Hyperelastic Materials under External Field Stimuli using Artificial Neural Networks with Spatiotemporal Features in a Small‐Scale Dataset35A high quantum yield red phosphor NaGdSiO4: Eu3+ with intense emissions from the 5D0→7F1,2 transition44High‐Throughput Method–Accelerated Design of Ni‐Based Superalloys61Electropolymerized Molecularly Imprinted Polymer Synthesis Guided by an Integrated Data-Driven Framework for Cortisol Detection71Modeling of toughening effect in rigid particulate-filled polymer composites by artificial intelligence: a review4Form-stable phase change materials enhanced photothermic conversion and thermal conductivity by Ag-expanded graphite64Materials Discovery With Machine Learning and Knowledge Discovery40Amorphous molybdenum sulfide and its Mo-S motifs: Structural characteristics, synthetic strategies, and comprehensive applications49Atomic‐Level Design of Active Site on Two‐Dimensional MoS 2 toward Efficient Hydrogen Evolution: Experiment, Theory, and Artificial Intelligence Modelling99Feasibility and application of machine learning enabled fast screening of poly-beta-amino-esters for cartilage therapies7Multiphysics study on cement-based composites incorporating green biobased shape-stabilized phase change materials for thermal energy storage36A new strategy for long-term complex oxidation of MAX phases: Database generation and oxidation kinetic model establishment with aid of machine learning80Machine Learning Assisted Graphdiyne-Based Nanozyme Discovery55The Electrical Conductivity of Ionic Liquids: Numerical and Analytical Machine Learning Approaches30Recent Advances on Composition-Microstructure-Properties Relationships of Precipitation Hardening Stainless Steel29Exploiting Machine Learning in Multiscale Modelling of Materials12Inverse machine learning discovered metamaterials with record high recovery stress55Fiber-Reinforced Polymer Confined Concrete: Data-Driven Predictions of Compressive Strength Utilizing Machine Learning Techniques23Ensemble Methods in Materials AI — Why Models Disagree and What It Means Scientifically0Experimentally validated machine learning predictions of ultralow thermal conductivity for SnSe materials22Insights into the solvation chemistry in liquid electrolytes for lithium-based rechargeable batteries443Machine learning enabled rational design of atomic catalysts for electrochemical reactions19Machine Learning Models for Prediction of Electrochemical Properties in Supercapacitor Electrodes Using Mxene and Graphene Nanoplatelets0Machine-learning-assisted discovery of boron-doped graphene with high work function as an anode material for Li/Na/K-ion batteries22Role of ChatGPT and Similar Generative Artificial Intelligence (AI) in Construction Industry90Self-Supervised Representation Learning of Microstructures from Electron Microscopy for Property Prediction0Perspectives and Current Trends on Hybrid Nanocomposite Materials for Photocatalytic Applications11Designing sulfonated polyimide-based fuel cell polymer electrolyte membranes using machine learning approaches18Accelerated design of electrodes for liquid metal battery by machine learning39Machine Learning for Perovskite Solar Cells and Component Materials: Key Technologies and Prospects170Autonomous and online detection of dry areas on a boiling surface using deep learning and infrared thermometry20Machine learning and molecular dynamics based models to predict the temperature dependent elastic properties of silver nanowires5Self-adaptive bulk/surface engineering of Bi O Br towards enhanced photocatalysis: Current status and future challenges22Simple physical model with empirical formulas for solid-state sintering of CaCO3 for estimation of porosity5Learning from mistakes: Sampling strategies to efficiently train machine learning models for material property prediction21Establishing structure–property linkages for wicking time predictions in porous polymeric membranes using a data-driven approach2Advanced Phase Change Materials from Natural Perspectives: Structural Design and Functional Applications79A materials informatics approach for composition and property prediction of polymer-derived silicon oxycarbides3Unveiling the in-situ formation mechanism of nano-fir tree-like architecture: Yolk-shell structure enables the development of an advanced multifunctional template40Silica Aerogel Synthesis/Process–Property Predictions by Machine Learning37Automatic Categorization of Multi Marketplace FMCGs Products using TF-IDF and PCA Features1Applications of machine learning in supercritical fluids research47A creep life prediction model of P91 steel coupled with back-propagation artificial neural network (BP-ANN) and θ projection method31An Intelligent Manufacturing Platform of Polymers: Polymeric Material Genome Engineering20Digital transformation strategies for applied science domains3Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training1Atomic Positional Embedding-Based Transformer Model for Predicting the Density of States of Crystalline Materials12A review on computational intelligence methods for modeling of light weight composite materials29X-ray Diffraction Data Analysis by Machine Learning Methods—A Review100Artificial intelligence and machine learning in the design and additive manufacturing of responsive composites54Multi-scale optimization of selectively magnetized isotropic carbon fiber fabrics for microwave absorption using machine learning12Machine‐Learning Accelerating the Development of Perovskite Photovoltaics12Implementation of Multirepresentation Based Physics Modules to Improve Students Critical Thinking Skills2Machine Learning-Assisted Low-Dimensional Electrocatalysts Design for Hydrogen Evolution Reaction207Characterization and optimization of mechanical properties in design materials using convolutional neural networks and particle swarm optimization5Data-Driven Predetermination of Cu Oxidation State in Copper Nanoparticles: Application to the Synthesis by Laser Ablation in Liquid21Quantifying the impact of uninformative features on the performance of supervised classification and dimensionality reduction algorithms3Intelligent design and synthesis of energy catalytic materials25Layered nanomaterials for renewable energy generation and storage15When magnetron sputtering deposition meets machine learning: Application to process anomaly detection6Machine Learning Clustering Analysis Towards Educator’s Readiness to Adopt Augmented Reality as a Teaching Tool5Advances of LiCoO2 in Cathode of Aqueous Lithium‐Ion Batteries32Enhancing chemistry-intuitive feature learning to improve prediction performance of optical properties16Micro-kinetic modelling of the CO reduction reaction on single atom catalysts accelerated by machine learning12Predicting the Tensile Strength of Steel Based on Different Deep Learning Models0What Counts as Knowledge in AI-Driven Materials Science? A Philosophical and Practical Reframing0Acceleration of optimizing the dielectric properties of (Ca 0.7 Nd 0.2 ) 1− x (Li 0.5 Nd 0.5 ) x Ti 1− y (Mg 1/3 Nb 2/3 ) y O 3 with the aid of machine learning9Fracture Prediction of Hydrogel Using Machine Learning and Inhomogeneous Multiscale Network10Unraveling medium‐range order and melting mechanism of ZIF‐4 under high temperature8Machine Learning-Guided Prediction of Cocrystals Using Point Cloud-Based Molecular Representation25Controlled Synthesis of Space–Time Modulated Metamaterial for Enhanced Nonreciprocity by Machine Learning4Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets62Automated Generation and Analysis of Molecular Images Using Generative Artificial Intelligence Models18Deep learning-based prediction of saturation magnetic flux density in Fe-based metallic glasses via transfer learning5Surface energy prediction and Winterbottom morphology evolution analysis in Winterbottom construction on various crystal orientations using machine learning4Improved deep neural network for predicting structural response of stiffened cylindrical shells to far-field underwater explosion22Machine learning assisted optimization of soft magnetic properties in ternary Fe–Si–Al alloys16Strategy of Coupling Artificial Intelligence with Thermodynamic Mechanism for Predicting Complex Polymer Viscosities17Machine learning accelerates the screening of single-atom catalysts towards CO2 electroreduction30Machine Learning Aided Design and Optimization of Thermal Metamaterials195Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials29Experimentally validated inverse design of multi-property Fe-Co-Ni alloys30Machine Learning to Promote Efficient Screening of Low‐Contact Electrode for 2D Semiconductor Transistor Under Limited Data18Data‐Driven Design of NASICON‐Type Electrodes Using Graph‐Based Neural Networks9Thermodynamic Stability Prediction of Triple Transition‐Metal (Ti−Mo−V)3C2${\rm (Ti-Mo-V)}_3{\rm C}_2$ MXenes via Cluster Correlation‐Based Machine Learning2Machine learning assisted mechanical properties prediction of fine denier polyester fiber5Machine Learning in Biomaterials, Biomechanics/Mechanobiology, and Biofabrication: State of the Art and Perspective60Machine-Learning driven STM images prediction of doped/defective graphene: Towards optimized tools for 2D nanomaterials characterization9Machine learning investigation of polylactic acid bead foam extrusion12Machine Learning Tools to Assist the Synthesis of Antibacterial Carbon Dots26Machine learning-based screening of two-dimensional perovskite organic spacers13Machine Learning Strategies for Forecasting Discharge Capacity in Lithium-Ion Batteries with NCM Layered Cathode Material1Evolution of artificial intelligence as a modern technology in advanced cancer therapy30Different applications of machine learning approaches in materials science and engineering: Comprehensive review68Sound Absorption Performance of Ultralight Honeycomb Sandwich Panels Filled with “Network” Fibers—Juncus effusus13Large language models in electronic laboratory notebooks: Transforming materials science research workflows11Bridging Nature and Technology: A Perspective on Role of Machine Learning in Bioinspired Ceramics11A Deep Neural Network Approach towards Performance Prediction of Bituminous Mixtures Produced Using Secondary Raw Materials9Optimization of g-C3N4 synthesis parameters based on machine learning to predict the efficiency of photocatalytic hydrogen production40Advanced and functional composite materials via additive manufacturing: Trends and perspectives14Accelerated discovery and formation mechanism of high-entropy carbide ceramics using machine learning based on low-cost descriptors18Insights into kesterite nanolattice magnetisation plateaus via Monte Carlo simulation2Machine Learning-Guided Cycle Life Prediction for Electrochromic Devices Based on Deuterium and Water Mixing Solvent5Refining hydrogel-based sorbent design for efficient toxic metal removal using machine learning-Bayesian optimization30Optimal scheduling study of green warehousing microgrid based on improved sparrow search algorithm6Application of artificial intelligence in the materials science, with a special focus on fuel cells and electrolyzers78Navigating the complexity of hybrid materials without structural dependency: PerovGNN as a map2APPLICATIONS OF NON-TRADITIONAL EARNED VALUE MANAGEMENT MODELS IN PROJECT ANALYTICS0Machine-learning synergy in high-entropy alloys: A review43Machine Learning in Solid‐State Hydrogen Storage Materials: Challenges and Perspectives92Numerical investigation on energy absorption characteristics and damage modes of biomimetic thin-walled structures in aircraft2AI-driven advances in metal–organic frameworks: from data to design and applications47BiBERTa: a self-supervised framework for accelerating the discovery of stable organic photovoltaic materials1Data-guided design of double-atom catalysts for enhanced electrocatalytic performance7Enhancing Copper Interconnect Reliability Based on Machine Learning: Electromigration Lifetime Prediction Via an -Interpretable Qpso-Xgboost Hybrid Model0Feature selection with information gain in machine learning modeling for predicting low-alloy steel mechanical properties2Indoor light energy harvesting perovskite solar cells: from device physics to AI-driven strategies20Machine Learning Algorithms for Applications in Materials Science II0Prospective Developments and Emerging Directions in Green Nanostructured Photocatalysis0Machine learning-assisted carbon dots synthesis and analysis: State of the art and future directions27Machine-learning for discovery of descriptors for gas-sensing: A case study of doped metal oxides7AI-empowered digital design of zeolites: Progress, challenges, and perspectives15Machine Learning Descriptors for CO2 Capture Materials21Bibliometric analysis of artificial intelligence in high-to-room temperature superconductors: insights from the Scopus database2Machine Learning Methodologies Applied to Magnetocaloric Perovskites Discovery13Machine Learning-Assisted High-Throughput Screening for Electrocatalytic Hydrogen Evolution Reaction33Machine learning-assisted structure design and materials screening of a bilayer thin-film selective thermal emitter for infrared stealth technology9BiLSTM-based complete stress–strain behavior prediction in monolayer graphene under uniaxial stretching: An integrated molecular dynamics study3Accelerated discovery of near-zero ablation ultra-high temperature ceramics via GAN-enhanced directionally constrained active learning9Harnessing machine learning enabled quickly predicting density of CHON molecules for discovering new energetic materials5Data-Driven Design of Thermoplastic Composites with Tailored Compliance1Machine Learning Assisted Materials Classification to Boost Catalyst Design for Electrochemical Oxidation5Machine Learning in nanoarchitectonics24Data‐Driven Design of High‐Performance Polyimides With Enhanced Heat Resistance and Dielectric Properties15Machine learning-guided exploration of carbon-based photothermal materials for solar evaporation20Multi-scale revolution of artificial intelligence in chemical industry7Electrocaloric property optimization of PMN-PT ceramics using predictive modeling1Artificial intelligence and machine learning-driven design of self-healing biomedical composites18Advanced Microwave Absorption in Woven Structures: The Role of Conductivity-Polarization Loss Synergy1Explainable machine learning-guided design of high-performance thermoelectric materials5A review on electrolyte innovation enabled by machine learning for energy storage applications5

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