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RESEARCH PAPER · Chemical Engineering Journal · 2022

Design of silicon-containing arylacetylene resins aided by machine learning enhanced materials genome approach

Songqi Zhang, Du Shi, Liquan Wang, Jiaping Lin, Lei Du, Xinyao Xu, Liang Gao

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Design of silicon-containing arylacetylene resins aided by machine learning enhanced materials genome approachOriginalData and Machine Learning in Polymer Science25A polymer genome approach for rational design of poly(aryl ether)s with high glass transition temperature14Design of polyimides with targeted glass transition temperature using a graph neural network50Discovery of thermosetting polymers with low hygroscopicity, low thermal expansivity, and high modulus by machine learning35Efficient exploration of compositional space for high-performance copolymers via Bayesian optimization16Efficiently predicting and synthesizing intrinsic highly fire-safe polycarbonates with processability10A focused review on the tribological behavior of C/SiC composites: Present status and future prospects101Quantitative structure-property relationship (QSPR) framework assists in rapid mining of highly Thermostable polyimides21Material genome approach-based design of multi-functional self-curing epoxy resin with intrinsic flame retardancy and ultra-high modulus24Thermal and thermoxidative decomposition of a heat-resistant poly(dimethylsilylene ethynylenephenyleneethynylene) resin11Intelligent Biomaterialomics: Molecular Design, Manufacturing, and Biomedical Applications51An Intelligent Manufacturing Platform of Polymers: Polymeric Material Genome Engineering20Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins9A Comprehensive Review on Combinatorial Film via High-Throughput Techniques22Machine-learning-assisted multiscale modeling strategy for predicting mechanical properties of carbon fiber reinforced polymers94Thermal Oxidation Behavior and Mechanisms for Silicon-Containing Arylacetylene Resins: Experimental and Reactive Force Field Molecular Dynamics Simulations12Machine learning assisted analysis and prediction of rubber formulation using existing databases14Leveraging data‐driven strategy for accelerating the discovery of polyesters with targeted glass transition temperatures12Machine Learning-Assisted Design of Advanced Polymeric Materials146Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit6Thermal stability prediction of copolymerized polyimides via an interpretable transfer learning model11Effects of π-π interactions on the rheological and heat-resistant behaviors of silicon-containing arylacetylene resins: A molecular dynamics simulation6Design of Co‐Cured Multi‐Component Thermosets with Enhanced Heat Resistance, Toughness, and Processability via a Machine Learning Approach13Machine Learning‐Aided Design of Highly Conductive Anion Exchange Membranes for Fuel Cells and Water Electrolyzers54OPNet: Optimized multi-head graph attention network for polymer properties prediction3Applications of artificial intelligence and machine learning on critical materials used in cosmetics and personal care formulation design36Preparation and Characterization of Cyano-Silicon-Containing Arylacetylene Resins and Their Composites: Dual Enhancement Strategy Involving Physical Interfacial Interactions and Chemical Crosslinking8Multiobjective optimization of resin transfer molding curing process for silicon‐containing arylacetylene resin‐matrix composites1Computer-aided design of thermosetting benzoxazoles containing bis-endoalkynyl groups: Low melting points and high thermal stability1Advanced design of novel benzoxazines via a materials genome approach1Discovery of Copolymer Resins with Optimal Viscosity–Toughness–Heat Resistance Trade-Offs via the Material Genome Approach10Impacts of Vinyl Group on the Diffusion and Thermal Properties of Branched Silicon-Containing Arylacetylene Resins by Molecular Dynamics Simulations0Machine learning applied to the design and optimization of polymeric materials: A review51Applications of Predictive Modeling for Polymers0Designing Multicomponent Thermosetting Resins through Machine Learning and High-Throughput Screening11Machine learning-assisted design of the molecular structure of p -phenylenediamine antioxidants1On-demand design of materials with enhanced dielectric properties via a machine learning-assisted materials genome approach11Reverse design for mixture proportion of asphalt concrete in high-temperature regions based on the materials informatics1New opportunity: Materials genome strategy for engineered cementitious composites (ECC) design69Machine learning approaches for designing polybenzoxazines with balanced thermal stability and dielectric properties3Data-Driven Prediction of Flory–Huggins Parameter for Quantifying Polymer–Solvent Interaction3Design of Thermosetting Polymers with High Thermal Stability and Enhanced Processability via ML-assisted Material Genome Approach5Reverse Design of High Strength and High Modulus Epoxy Resin Systems Through Computational Modeling with Experimental Validation2Machine learning in constructing structure–property relationships of polymers10Data‐Driven Design of High‐Performance Polyimides With Enhanced Heat Resistance and Dielectric Properties15Dendritic silicon-containing arylacetylene resin with low curing temperature and high heat resistance0Data-efficient Machine Learning for Polymer Informatics11A Study on the Effects of Multiple Factors on the Irradiation Aging of EPDM Composites: Experimental and Machine Learning Approaches3AI‐Powered Inverse Design of High‐Performance Unidirectional CFRP Composites: Breaking the Compressive‐Tensile Trade‐Off via Machine Learning3Symmetry-guided monomer design enables the combinatorial synthesis and targeted screening of polyesters0Deep learning mechanism and its application in biomacromolecules1Machine learning for mechanical design of composite materials and composite structures8Machine Learning for Reactive Structural Adhesive Design: A Framework for Chemistry, Formulation, and Optimization0Carborane‐Terminated Silicon Arylacetylene Precursor: High Ceramic Yield and Superior Oxidation Resistance0Prediction of Stress-strain Behavior for Polyurethane Elastomers Based on Machine Learning0Simulation-assisted design of copolymerized silicon-containing arylacetylene resins for balanced processability and thermal stability0Sparse data inverse design framework for flame-retardant polymer composites0

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  16. Thermal Oxidation Behavior and Mechanisms for Silicon-Containing Arylacetylene Resins: Experimental and Reactive Force Field Molecular Dynamics Simulations

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