Research Paper (70)

  • Atomistic simulations of thermodynamic properties with nuclear quantum effects of liquid gallium from first principles
    Atomistic simulations of thermodynamic properties with nuclear quantum effects of liquid gallium from first principles

    Hongyu Wu

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  • Bridging language models and computational materials science: A prompt‐driven framework for material property prediction
    Bridging language models and computational materials science: A prompt‐driven framework for material property prediction

    Shuai Lv

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  • Enhancing named entity recognition with a novel BERT‐BiLSTM‐CRF‐RC joint training model for biomedical materials database
    Enhancing named entity recognition with a novel BERT‐BiLSTM‐CRF‐RC joint training model for biomedical materials database

    Mufei Li

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  • Data‐driven prediction of phase formation in graphene–metal systems based on phase diagram insights
    Data‐driven prediction of phase formation in graphene–metal systems based on phase diagram insights

    Leilei Chen

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  • Revolutionizing materials design through advanced artificial intelligence‐assisted multiscale simulation
    Revolutionizing materials design through advanced artificial intelligence‐assisted multiscale simulation

    Hui Wang

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  • Machine learning‐guided plasticity model in refractory high‐entropy alloys
    Machine learning‐guided plasticity model in refractory high‐entropy alloys

    Shang Zhao

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  • Multiscale simulations of amorphous and crystalline AgSnSe2 alloy for reconfigurable nanophotonic applications
    Multiscale simulations of amorphous and crystalline AgSnSe2 alloy for reconfigurable nanophotonic applications

    Xueyang Shen

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  • Domain and switching dynamics in antiferroelectric PbZrO3: Machine learning molecular dynamics simulation
    Domain and switching dynamics in antiferroelectric PbZrO3: Machine learning molecular dynamics simulation

    Yubai Shi

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  • Advances in high‐throughput experiments of polymer crystallization for developing polymer processing
    Advances in high‐throughput experiments of polymer crystallization for developing polymer processing

    Bao Deng

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  • Data‐driven designing on mechanical properties of biodegradable wrought zinc alloys
    Data‐driven designing on mechanical properties of biodegradable wrought zinc alloys

    Zongqing Hu

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  • A novel treatment of solute drag and solute trapping at a solid–liquid interface during rapid solidification of multicomponent alloys
    A novel treatment of solute drag and solute trapping at a solid–liquid interface during rapid solidification of multicomponent alloys

    Qiang Du

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  • Local large language model‐assisted literature mining for on‐surface reactions
    Local large language model‐assisted literature mining for on‐surface reactions

    Juan Xiang

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  • PyGAMD: Python graphics processing unit‐accelerated molecular dynamics software
    PyGAMD: Python graphics processing unit‐accelerated molecular dynamics software

    Jialei Xu

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  • Machine learning‐accelerated computational screening of CrNiCu ternary alloy as superior cocatalyst for photocatalytic hydrogen evolution
    Machine learning‐accelerated computational screening of CrNiCu ternary alloy as superior cocatalyst for photocatalytic hydrogen evolution

    Shouwei Sang

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  • Multiobjective optimization of dielectric, thermal, and mechanical properties of inorganic glasses utilizing explainable machine learning and genetic algorithm
    Multiobjective optimization of dielectric, thermal, and mechanical properties of inorganic glasses utilizing explainable machine learning and genetic algorithm

    Jincheng Qin

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  • Accelerated predictions of the sublimation enthalpy of organic materials with machine learning
    Accelerated predictions of the sublimation enthalpy of organic materials with machine learning

    Yifan Liu

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  • Atomic characteristics of heterogeneous nucleation during solidification of aluminum alloys: A critical review
    Atomic characteristics of heterogeneous nucleation during solidification of aluminum alloys: A critical review

    Wenshuo Hao

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  • A knowledge‐based materials descriptor for compositional dependence of phase transformation in NiTi shape memory alloys
    A knowledge‐based materials descriptor for compositional dependence of phase transformation in NiTi shape memory alloys

    Cheng Li

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  • Accelerating the design of highly separable Fe‐containing intermetallics in Al–Si alloys via DFT calculations and experimental validation
    Accelerating the design of highly separable Fe‐containing intermetallics in Al–Si alloys via DFT calculations and experimental validation

    Xiaozu Zhang

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  • A multi‐objective feature optimization strategy for developing high‐entropy alloys with optimal strength and ductility
    A multi‐objective feature optimization strategy for developing high‐entropy alloys with optimal strength and ductility

    Yan Zhang

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  • Applications of density functional theory to corrosion and corrosion prevention of metals: A review
    Applications of density functional theory to corrosion and corrosion prevention of metals: A review

    Dihao Chen

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  • An overview of high‐throughput synthesis for advanced high‐entropy alloys
    An overview of high‐throughput synthesis for advanced high‐entropy alloys

    Tong Xie

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  • High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds
    High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds

    Xiong Xu

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  • A knowledge graph attention network for the cold‐start problem in intelligent manufacturing: Interpretability and accuracy improvement
    A knowledge graph attention network for the cold‐start problem in intelligent manufacturing: Interpretability and accuracy improvement

    Ziye Zhou

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  • Finite‐temperature properties of NbO2 from a deep‐learning interatomic potential
    Finite‐temperature properties of NbO2 from a deep‐learning interatomic potential

    Xinhang Li

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  • Thermodynamics and kinetics of isothermal precipitation in magnesium alloys
    Thermodynamics and kinetics of isothermal precipitation in magnesium alloys

    Hongcan Chen

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  • The role of physical metallurgical relationships in enhancing alloy properties prediction and design: A case study on Q&P steel
    The role of physical metallurgical relationships in enhancing alloy properties prediction and design: A case study on Q&P steel

    Yong Li

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  • An ensemble learning strategy for multi‐source hydrogen embrittlement data by introducing missing information
    An ensemble learning strategy for multi‐source hydrogen embrittlement data by introducing missing information

    Xujie Gong

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  • The MatHub‐3d first‐principles repository and the applications on thermoelectrics
    The MatHub‐3d first‐principles repository and the applications on thermoelectrics

    Lu Liu

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  • Optimal design of high‐performance rare‐earth‐free wrought magnesium alloys using machine learning
    Optimal design of high‐performance rare‐earth‐free wrought magnesium alloys using machine learning

    Shaojie Li

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