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RESEARCH PAPER · npj Computational Materials · 2021

Analogical discovery of disordered perovskite oxides by crystal structure information hidden in unsupervised material fingerprints

Achintha Ihalage, Yang Hao

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Analogical discovery of disordered perovskite oxides by crystal structure information hidden in unsupervised material fingerprintsOriginalBandgap and electrochemical engineering for disordered LaFeO311Magnetic performance oriented composition design of Sm-Co based alloys by machine learning and experimental studies22The Dawn of Metamaterial Engineering Predicted via Hyperdimensional Keyword Pool and Memory Learning7Assessment of Predicting Frontier Orbital Energies for Small Organic Molecules Using Knowledge-Based and Structural Information16Formula Graph Self‐Attention Network for Representation‐Domain Independent Materials Discovery26Conceptual Limits of Analogy-Based Reasoning in Generative Materials Models0Crystallography at non-ambient conditions and physical properties of the synthesized double perovskites, Sr 2 (Co 1− x Fe x )TeO 613Machine learning in energy chemistry: introduction, challenges and perspectives31Semi-supervised generative approach to chemical disorder: application to point-defect formation in uranium–plutonium mixed oxides3Interpretable machine learning for materials design51Roadmap on electromagnetic metamaterials and metasurfaces88Using a perovskite oxide as interfacial layer for halide perovskite optoelectronics0A Double Perovskite Single Crystal CsCuAgI38Machine learning in energy storage material discovery and performance prediction77Exploring the Core-shell Structure of BaTiO3-based Dielectric Ceramics Using Machine Learning Models and Interpretability Analysis3WyCryst: Wyckoff inorganic crystal generator framework42Effect of Ni doping on the microstructure and electrical properties of Ba–Co–O NTC ceramics1Accelerated discovery of perovskite solid solutions through automated materials synthesis and characterization29Ca-Doped La 0.5 Ba 0.5 FeO 3-δ As an Efficient Cathode Material for Proton-Conducting Direct Ammonia Fuel Cells4Machine learning prediction of materials properties from chemical composition: Status and prospects29Implementation of Tree based Machine Learning Model to Predict Stability of Multicomponent Materials of B and Si Using Compositional-based Features0Coherent collections of rules describing exceptional materials identified with a multi-objective optimization of subgroups2Descriptors Divide‐and‐Conquer Enables Multifaceted and Interpretable Materials Structure–Activity Relationship Analysis24Unlocking Ta₂C MXene through first principle study: How vacuum thickness shapes its electronic, optical and thermodynamic marvels12Multimodal deep learning-driven exploration of lanthanide-based perovskite oxide semiconductors for ultra-sensitive detection of 2-butanone11Recent advances in LaCoO 3 -based perovskite nanostructures for electrocatalytic and photocatalytic applications13From Model to Material: Machine Learning Enabled Discovery of LED‐Compatible Phosphors4Oxidative sensing pathway for a persistent phenolic pollutant metol in complex water matrices using hydrothermally synthesized mixed-valent PrCoO3 urchin-like microflowers0Strategic advancements in MXene-based composites for efficient water electroreduction in diverse media0Synergistic roles of surface oxygen and Ag in enhancing hydrogen evolution on CuAg dual-atom anchored MXene0Photovoltaics beyond Silicon: Interfacial Engineering, Sustainable Processing, and Data-Driven Design for High-Efficiency and Durable Solar Energy Systems0

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  1. Bandgap and electrochemical engineering for disordered LaFeO3

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  2. Magnetic performance oriented composition design of Sm-Co based alloys by machine learning and experimental studies

    Computational Materials Science · 2022-02-04

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  3. The Dawn of Metamaterial Engineering Predicted via Hyperdimensional Keyword Pool and Memory Learning

    Advanced Optical Materials · 2022-03-18

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  4. Assessment of Predicting Frontier Orbital Energies for Small Organic Molecules Using Knowledge-Based and Structural Information

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  5. Formula Graph Self‐Attention Network for Representation‐Domain Independent Materials Discovery

    Advanced Science · 2022-04-27

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  6. Conceptual Limits of Analogy-Based Reasoning in Generative Materials Models

    Journal of Artificial Intelligence for Materials Science · 2023-01-01

    Carlos Ramirez, Elena Torres, Pablo Ortega, Sofia Mendes

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  7. Crystallography at non-ambient conditions and physical properties of the synthesized double perovskites, Sr 2 (Co 1− x Fe x )TeO 6

    Dalton Transactions · 2023-01-01

    Asmaa Zaraq, Brahim Orayech, Josu Mirena Igartua, Abdeslam El Bouari, Duncan H. Gregory, Thorsten M. Gesing

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  8. Machine learning in energy chemistry: introduction, challenges and perspectives

    Energy Advances · 2023-01-01

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  9. Semi-supervised generative approach to chemical disorder: application to point-defect formation in uranium–plutonium mixed oxides

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  10. Interpretable machine learning for materials design

    Journal of materials research/Pratt's guide to venture capital sources · 2023-10-12

    James Dean, Matthias Scheffler, Thomas A. R. Purcell, S. V. Barabash, Rahul Bhowmik, Timur Bazhirov

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  11. Roadmap on electromagnetic metamaterials and metasurfaces

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  12. Using a perovskite oxide as interfacial layer for halide perovskite optoelectronics

    Unknown journal · 2024-01-18

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  13. A Double Perovskite Single Crystal CsCuAgI3

    Inorganic Chemistry · 2024-04-10

    Zongshuai Ji, Yaoyu Liu, Tianyu Wang, Guanfeng Liu, Bing Teng, Shaohua Ji

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  14. Machine learning in energy storage material discovery and performance prediction

    Chemical Engineering Journal · 2024-05-16

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  15. Exploring the Core-shell Structure of BaTiO3-based Dielectric Ceramics Using Machine Learning Models and Interpretability Analysis

    Journal of Wuhan University of Technology-Mater Sci Ed · 2024-06-01

    Jiale Sun, Peifeng Xiong, Hua Hao, Hanxing Liu

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  16. WyCryst: Wyckoff inorganic crystal generator framework

    Matter · 2024-06-25

    Ruiming Zhu, Wei Nong, Shuya Yamazaki, Kedar Hippalgaonkar

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  17. Effect of Ni doping on the microstructure and electrical properties of Ba–Co–O NTC ceramics

    Journal of Materials Science Materials in Electronics · 2024-07-01

    Hao Wang, Shuangji Feng, Yaohua Li, Yuling Tuo, Pengjun Zhao, Yi Liu, Xia Ni Huang, Aimin Chang

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  18. Accelerated discovery of perovskite solid solutions through automated materials synthesis and characterization

    Nature Communications · 2024-08-02

    Mojan Omidvar, Hangfeng Zhang, Achintha Avin Ihalage, Theo Saunders, Henry Giddens, Derek Michael Forrester, Sajad Haq, Yang Hao

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  19. Ca-Doped La 0.5 Ba 0.5 FeO 3-δ As an Efficient Cathode Material for Proton-Conducting Direct Ammonia Fuel Cells

    ACS electrochemistry. · 2024-10-03

    Shenglin Liu, Menglin Wu, Chaozhong Wang, Yihang Li, Tong Liu, Jiupai Ni, John T. S. Irvine, Chengsheng Ni

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  20. Machine learning prediction of materials properties from chemical composition: Status and prospects

    Chemical Physics Reviews · 2024-12-01

    Mohammed Alghadeer, Nufida D. Aisyah, Mahmoud Hezam, Saad M. Alqahtani, Ahmer A.B. Baloch, Fahhad H. Alharbi

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  21. Implementation of Tree based Machine Learning Model to Predict Stability of Multicomponent Materials of B and Si Using Compositional-based Features

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  22. Coherent collections of rules describing exceptional materials identified with a multi-objective optimization of subgroups

    Digital Discovery · 2025-01-01

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  23. Descriptors Divide‐and‐Conquer Enables Multifaceted and Interpretable Materials Structure–Activity Relationship Analysis

    Advanced Functional Materials · 2025-02-11

    Yue Liu, Linhan Wu, Zhengwei Yang, Xinxin Zou, Zheyi Zou, Yuxiao Lin, Maxim Avdeev, Siqi Shi

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  24. Unlocking Ta₂C MXene through first principle study: How vacuum thickness shapes its electronic, optical and thermodynamic marvels

    Materials Science in Semiconductor Processing · 2025-02-16

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  25. Multimodal deep learning-driven exploration of lanthanide-based perovskite oxide semiconductors for ultra-sensitive detection of 2-butanone

    Chemical Engineering Journal · 2025-04-02

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  26. Recent advances in LaCoO 3 -based perovskite nanostructures for electrocatalytic and photocatalytic applications

    Critical reviews in solid state and materials sciences/CRC critical reviews in solid state and materials sciences · 2025-06-13

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  27. From Model to Material: Machine Learning Enabled Discovery of LED‐Compatible Phosphors

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  28. Oxidative sensing pathway for a persistent phenolic pollutant metol in complex water matrices using hydrothermally synthesized mixed-valent PrCoO3 urchin-like microflowers

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  29. Strategic advancements in MXene-based composites for efficient water electroreduction in diverse media

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  30. Synergistic roles of surface oxygen and Ag in enhancing hydrogen evolution on CuAg dual-atom anchored MXene

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  31. Photovoltaics beyond Silicon: Interfacial Engineering, Sustainable Processing, and Data-Driven Design for High-Efficiency and Durable Solar Energy Systems

    ACS Applied Energy Materials · 2026-08-24

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