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RESEARCH PAPER · Chemistry of Materials · 2022

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Ayana Ghosh, Palanichamy Gayathri, Dennis Trujillo, Monirul Shaikh, Saurabh Ghosh

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Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal RelationsOriginalCaFeFeNbO 6 – an iron-based double double perovskite16Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices7Research progress of synthesis of high-performance perovskites and its derivatives based on polyhedral distortion0Probe microscopy is all you need *20Design of Ferroelectric Double Perovskite Oxides as Photovoltaic Materials23Switching of Hybrid Improper Ferroelectricity in Oxide Double Perovskites9S-scheme heterojunctions based on novel Sm2CeMnO6 double perovskite oxide and g-C3N4 with excellent photocatalytic dye degradation performances13Machine learning for automated experimentation in scanning transmission electron microscopy112Towards physics-informed explainable machine learning and causal models for materials research34Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides5Memory Effect on the Synthesis of Perovskite-Type Li-Ion Conductor LixLa2/3–x/3TiO3 (LLTO)15Designing workflows for materials characterization22Structural mode coupling in perovskite oxides using hypothesis-driven active learning3Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides17Design of magnetic polar double-double perovskite oxides through cation ordering3Insights into Prismatic Loop Formation in Irradiated Fe–Cr Alloys from Hypothesis-Driven Active Learning and Causal Analysis3Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping8Modeling fission gas release at the mesoscale using multiscale DenseNet regression with attention mechanism and inception blocks12Active causal learning for decoding chemical complexities with targeted interventions9Mapping causal pathways with structural modes fingerprint for perovskite oxides5Enhancing material property prediction with ensemble deep graph convolutional networks21Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO 4 Materials Using LiNGAM2Beyond the Known: Emerging Insights into Cation Disorder in Multinary Compounds9Automatized Platform for Bandgap Optimization in Diarylethene Derivatives via Structural Substitutions1Ferroelectric ferrimagnetic double perovskite oxides design for optoelectronics3Representing Born effective charges with equivariant graph convolutional neural networks16Emergence of insulating ferro- and ferrimagnetism with enhanced optical properties in double-double perovskite oxides1Classification of magnetic ground States and prediction of magnetic moments for ABX3 perovskites utilizing machine learning techniques1Emergent properties and the multiscale characterization challenge in condensed matter, from crystals to complex materials: a review9Polarization-coupled magnetization switching in double perovskite oxides1Causal Relationship between Potential Shift and Molecular Structure in Concentrated Electrolytes2Structure–optical–dielectric correlations in ordered double perovskites Sr2(Co Zn )TeO6 (0 ≤ x ≤ 1)1Decoding plasticity in van der Waals crystals via causality-driven interpretable machine learning1Causal Reasoning for Controlling Polarization Switching in Hybrid Improper Ferroelectrics0Entropy-driven bandgap engineering in high-entropy perovskite oxides0

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  1. CaFeFeNbO 6 – an iron-based double double perovskite

    Chemical Communications · 2023-01-01

    Kunlang Ji, J. R. Bedward, Qingchan Li, Pascal Manuel, C. Ritter, John Paul Attfield

    Read original paper ↗ ·

  2. Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices

    Materials Horizons · 2023-01-01

    M. J. Swamynadhan, Ayana Ghosh, Saurabh Ghosh

    Read original paper ↗ ·

  3. Research progress of synthesis of high-performance perovskites and its derivatives based on polyhedral distortion

    Acta Physica Sinica · 2023-01-01

    Cheng Fang, Hong Wang, Siqi Shi

    Read original paper ↗ ·

  4. Probe microscopy is all you need *

    Machine Learning Science and Technology · 2023-04-13

    Sergei V. Kalinin, Rama Krishnan Vasudevan, Yongtao Liu, Ayana Ghosh, Kevin M. Roccapriore, Maxim A Ziatdinov

    Read original paper ↗ ·

  5. Design of Ferroelectric Double Perovskite Oxides as Photovoltaic Materials

    The Journal of Physical Chemistry C · 2023-07-27

    Sathiyamoorthy Buvaneswaran, Monirul Shaikh, Rajan Gowsalya, Trilochan Sahoo, Saurabh Ghosh

    Read original paper ↗ ·

  6. Switching of Hybrid Improper Ferroelectricity in Oxide Double Perovskites

    Chemistry of Materials · 2023-08-15

    Palanichamy Gayathri, M. J. Swamynadhan, Monirul Shaikh, Ayana Ghosh, Saurabh Ghosh

    Read original paper ↗ ·

  7. S-scheme heterojunctions based on novel Sm2CeMnO6 double perovskite oxide and g-C3N4 with excellent photocatalytic dye degradation performances

    Environmental Science and Pollution Research · 2023-10-25

    Ebrahim Abedini, Mostafa Roudgar‐Amoli, Amin Alizadeh, Zahra Shariatinia‬

    Read original paper ↗ ·

  8. Machine learning for automated experimentation in scanning transmission electron microscopy

    npj Computational Materials · 2023-12-20

    Sergei V. Kalinin, Debangshu Mukherjee, Kevin M. Roccapriore, Ben J. Blaiszik, Ayana Ghosh, Maxim A Ziatdinov, Anees Al‐Najjar, Christina Doty, Sarah M. Akers, Nageswara S. V. Rao, Joshua Agar, Steven R. Spurgeon

    Read original paper ↗ ·

  9. Towards physics-informed explainable machine learning and causal models for materials research

    Computational Materials Science · 2023-12-23

    Ayana Ghosh

    Read original paper ↗ ·

  10. Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

    Chemistry of Materials · 2023-12-28

    Palanichamy Gayathri, Saurabh Ghosh, Ayana Ghosh

    Read original paper ↗ ·

  11. Memory Effect on the Synthesis of Perovskite-Type Li-Ion Conductor LixLa2/3–x/3TiO3 (LLTO)

    Chemistry of Materials · 2024-01-31

    Matthew S. Chambers, Jiadong Chen, Robert Lee Sacci, Rebecca D. McAuliffe, Wenhao Q. Sun, Gabriel M. Veith

    Read original paper ↗ ·

  12. Designing workflows for materials characterization

    Applied Physics Reviews · 2024-03-01

    Sergei V. Kalinin, Maxim A Ziatdinov, Mahshid Ahmadi, Ayana Ghosh, Kevin M. Roccapriore, Yongtao Liu, Rama Krishnan Vasudevan

    Read original paper ↗ ·

  13. Structural mode coupling in perovskite oxides using hypothesis-driven active learning

    Journal of Physics Materials · 2024-04-01

    Ayana Ghosh, Palanichamy Gayathri, Monirul Shaikh, Saurabh Ghosh

    Read original paper ↗ ·

  14. Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides

    Cell Reports Physical Science · 2024-04-30

    Jiayu Peng, James R. Jr. Damewood, Rafael Gómez‐Bombarelli

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  15. Design of magnetic polar double-double perovskite oxides through cation ordering

    Physical review. B./Physical review. B · 2024-05-28

    Monirul Shaikh, Duo Wang, Saurabh Ghosh

    Read original paper ↗ ·

  16. Insights into Prismatic Loop Formation in Irradiated Fe–Cr Alloys from Hypothesis-Driven Active Learning and Causal Analysis

    ACS Applied Energy Materials · 2024-07-17

    Saurabh Ghosh, Anthony Tom, Dwaipayan Dasgupta, Ayana Ghosh, Brian D. Wirth

    Read original paper ↗ ·

  17. Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping

    Journal of Chemical Theory and Computation · 2024-08-01

    Yuxuan Zhang, Zhenjie Li, Zhongkang Han, Runhai Ouyang

    Read original paper ↗ ·

  18. Modeling fission gas release at the mesoscale using multiscale DenseNet regression with attention mechanism and inception blocks

    Journal of Nuclear Materials · 2024-08-05

    Peter P. Toma, Md Ali Muntaha, Joel B. Harley, Michael Tonks

    Read original paper ↗ ·

  19. Active causal learning for decoding chemical complexities with targeted interventions

    Machine Learning Science and Technology · 2024-08-15

    Zachary Fox, Ayana Ghosh

    Read original paper ↗ ·

  20. Mapping causal pathways with structural modes fingerprint for perovskite oxides

    Machine Learning Science and Technology · 2024-09-19

    Ayana Ghosh, Saurabh Ghosh

    Read original paper ↗ ·

  21. Enhancing material property prediction with ensemble deep graph convolutional networks

    Frontiers in Materials · 2024-10-10

    C. M. A. Rahman, Ghadendra Bhandari, Nasser M. Nasrabadi, Aldo Humberto Romero, Prashnna Gyawali

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  22. Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO 4 Materials Using LiNGAM

    The Journal of Physical Chemistry C · 2025-01-07

    Koichi Gocho, Masato Hamaie, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ryo Kobayashi

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  23. Beyond the Known: Emerging Insights into Cation Disorder in Multinary Compounds

    ACS Applied Materials & Interfaces · 2025-03-08

    Jisu Jung, Neul Gyum Ha, Wooseok Yang

    Read original paper ↗ ·

  24. Automatized Platform for Bandgap Optimization in Diarylethene Derivatives via Structural Substitutions

    International Journal of Quantum Chemistry · 2025-05-09

    Edoardo Fabbrini, Linh Thi Hoai Nguyen, Yasuhide Fukumoto, Yu Kaneko, Pierluigi Cesana

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  25. Ferroelectric ferrimagnetic double perovskite oxides design for optoelectronics

    Physical Review Materials · 2025-05-09

    Sathiyamoorthy Buvaneswaran, Monirul Shaikh, Trilochan Sahoo, Saurabh Ghosh

    Read original paper ↗ ·

  26. Representing Born effective charges with equivariant graph convolutional neural networks

    Scientific Reports · 2025-05-14

    Alex Kutana, Kōji Shimizu, Satoshi Watanabe, Ryoji Asahi

    Read original paper ↗ ·

  27. Emergence of insulating ferro- and ferrimagnetism with enhanced optical properties in double-double perovskite oxides

    Physical review. B./Physical review. B · 2025-08-26

    Monirul Shaikh, Fengyi Zhou, Sathiyamoorthy Buvaneswaran, Rajan Gowsalya, Trilochan Sahoo, Duo Wang, Saurabh Ghosh

    Read original paper ↗ ·

  28. Classification of magnetic ground States and prediction of magnetic moments for ABX3 perovskites utilizing machine learning techniques

    Journal of Electroceramics · 2025-09-03

    Yunxia Hao, Jishun Zhang, Xi Sun, Zihan Qu, Zuyu Xu, Yunlai Zhu, Yuehua Dai

    Read original paper ↗ ·

  29. Emergent properties and the multiscale characterization challenge in condensed matter, from crystals to complex materials: a review

    Journal of Physics D Applied Physics · 2025-09-04

    Elisabetta Nocerino

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  30. Polarization-coupled magnetization switching in double perovskite oxides

    Physical review. B./Physical review. B · 2025-10-09

    Palanichamy Gayathri, Soheil Ershadrad, Sathiyamoorthy Buvaneswaran, Biplab Sanyal, Saurabh Ghosh

    Read original paper ↗ ·

  31. Causal Relationship between Potential Shift and Molecular Structure in Concentrated Electrolytes

    The Journal of Physical Chemistry B · 2025-11-19

    Yumika Yokoyama, Kou Nakamura, Naoto Tanibata, Hayami Takeda, Masayuki Karasuyama, Ryo Kobayashi, Norio Takenaka, Atsuo Yamada, Masanobu Nakayama

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  32. Structure–optical–dielectric correlations in ordered double perovskites Sr2(Co Zn )TeO6 (0 ≤ x ≤ 1)

    Journal of Solid State Chemistry · 2025-12-13

    Asmaa Zaraq, Duncan H. Gregory, Doriano Brogioli, Fabio La Mantia, Thorsten M. Gesing

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  33. Decoding plasticity in van der Waals crystals via causality-driven interpretable machine learning

    Nano Research · 2025-12-31

    Xinyu Chen, Qian Chen, Liang Ma, Qionghua Zhou, Jinlan Wang

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  34. Causal Reasoning for Controlling Polarization Switching in Hybrid Improper Ferroelectrics

    Chemistry of Materials · 2026-01-12

    Ayana Ghosh, Palanichamy Gayathri, Sathiyamoorthy Buvaneswaran, Saurabh Ghosh

    Read original paper ↗ ·

  35. Entropy-driven bandgap engineering in high-entropy perovskite oxides

    Journal of Physics and Chemistry of Solids · 2026-06-08

    Roman A. Shishkin, Arseny N. Kiryakov

    Read original paper ↗ ·
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