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RESEARCH PAPER · npj Computational Materials · 2026

Self-optimizing machine learning potential assisted automated workflow for highly efficient complex systems material design

Jiaxiang Li, Junwei Feng, Jie Luo, Bowen Jiang, Xiangyu Zheng, Qi Song, Jian Lv, Keith T. Butler, Hanyu Liu, Congwei Xie, Yu Xie, Yanming Ma

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Self-optimizing machine learning potential assisted automated workflow for highly efficient complex systems material designOriginalPressure-driven structural evolution, superconductivity, and anisotropic ideal strength of Nb 3 Si0Bonding insights for hydrogen-based superconductors: Nearly free electrons from rare earth 4 f orbitals1Machine-Learning-Accelerated Discovery of High-Performance Na 5 X(Si/Ge) 4 O 12 (X = Y, Ln, Bi) Solid-State Electrolytes1Domain-Wall-Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics1Template-guided design of thermodynamically stable s p 3 -hybridized metal boride with 90 K superconductivity under high pressure2Quantum melting behavior of dense solid hydrogen from large-scale machine-learned potential simulations0Pressure-driven superconductivity and unexpected semiconducting behavior in Li-Pt electrides1Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit0Promising Room-Temperature Superconductor in the La–Sc–H System at High Pressure0Phase stability and mechanical properties of Ti–X alloys (X = Ag, Au, Pt, and Ir) from first-principles calculations0Autonomous laboratories for sustainable nanomaterials discovery0Accelerating the Discovery of Deep-Ultraviolet Nonlinear Optical Materials by Combining Machine Learning Interatomic Potentials with First-Principles Calculations: A Case of LiB2O3F0Nitrogen-motif evolution and f -electron-mediated stabilization in high-pressure europium nitrides0

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  1. Pressure-driven structural evolution, superconductivity, and anisotropic ideal strength of Nb 3 Si

    Physical Chemistry Chemical Physics · 2026-01-01

    Shan Jiang, Dan Zhou, Hao Chen, Jing Wang, Ying Xu

    Read original paper ↗ ·

  2. Bonding insights for hydrogen-based superconductors: Nearly free electrons from rare earth 4 f orbitals

    Physical review. B./Physical review. B · 2026-03-13

    Yuan Ma, Xin Zhong, Qiang Xu, Hanyu Liu

    Read original paper ↗ ·

  3. Machine-Learning-Accelerated Discovery of High-Performance Na 5 X(Si/Ge) 4 O 12 (X = Y, Ln, Bi) Solid-State Electrolytes

    ACS Energy Letters · 2026-04-02

    Zexi Li, Qian Wang, Jiaxiang Li, Xiao Tang, Congwei Xie, Fei Du, Yu Xie

    Read original paper ↗ ·

  4. Domain-Wall-Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics

    Physical Review Letters · 2026-04-14

    Xiangyu Zheng, Charles Paillard, Dawei Wang, Peng Chen, Hong Jian Zhao, Yu Xie, L. Bellaïche

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  5. Template-guided design of thermodynamically stable s p 3 -hybridized metal boride with 90 K superconductivity under high pressure

    Physical review. B./Physical review. B · 2026-04-24

    Xin Yang, Wenbo Zhao, Jiaxiang Li, Liang Ma, Wencheng Lu, Xin Zhong, Xiaobing Liu, Ivan A. Kruglov, Hanyu Liu, Yu Xie, Yanming Ma

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  6. Quantum melting behavior of dense solid hydrogen from large-scale machine-learned potential simulations

    Physical review. B./Physical review. B · 2026-04-27

    Jie Luo, Tom Ichibha, Yuan Ma, Yuan Liu, Jiaxiang Li, Ryo Maezono, Xin Zhong, Yu Xie, Hanyu Liu, Russell J. Hemley, Yanming Ma

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  7. Pressure-driven superconductivity and unexpected semiconducting behavior in Li-Pt electrides

    Physical review. B./Physical review. B · 2026-05-18

    Xinrui Jia, Yao Sun, Ailing Liu, Shoutao Zhang, Xin Zhong, Hanyu Liu

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  8. Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit

    Computational Materials Today · 2026-07-08

    Jiaxiang Li, Junwei Feng, Wenqi Jin, Qi Song, Congwei Xie, Yu Xie

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  9. Promising Room-Temperature Superconductor in the La–Sc–H System at High Pressure

    Journal of the American Chemical Society · 2026-07-13

    Zefang Wang, Xin Zhong, Guangtao Liu, Hanyu Liu, Yanming Ma

    Read original paper ↗ ·

  10. Phase stability and mechanical properties of Ti–X alloys (X = Ag, Au, Pt, and Ir) from first-principles calculations

    Physica B Condensed Matter · 2026-07-17

    Shubo Wei, Xiangyu Zhao, Bo Li, Yiming Zhang

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  11. Autonomous laboratories for sustainable nanomaterials discovery

    Next Materials · 2026-07-23

    Aarti Jathar, Beena R. Nawghare, Ketankumar A. Ganure

    Read original paper ↗ ·

  12. Accelerating the Discovery of Deep-Ultraviolet Nonlinear Optical Materials by Combining Machine Learning Interatomic Potentials with First-Principles Calculations: A Case of LiB2O3F

    Crystal Growth & Design · 2026-08-13

    Yifan Wang, Abudukadi Tudi, Wenqi Jin, Qi Song, Jiaxiang Li, YingXing Cheng, Congwei Xie, Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  13. Nitrogen-motif evolution and f -electron-mediated stabilization in high-pressure europium nitrides

    Physical Review Materials · 2026-09-08

    Lv Yan, Hao Chen, Hongbo Wang, Guangtao Liu, Wenhui Mi, Mi Zhou, Xin Li, Quan Li

    Read original paper ↗ ·
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