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RESEARCH PAPER · MRS Bulletin · 2022

High-throughput computations and machine learning for halide perovskite discovery

Jiaqi Yang, Arun Mannodi‐Kanakkithodi

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42 direct citing works

High-throughput computations and machine learning for halide perovskite discoveryOriginalArtificial intelligence in computational materials science8A high-throughput computational dataset of halide perovskite alloys39Deep Learning Enabled Perceptive Wearable Sensor: An Interactive Gadget for Tracking Movement Disorder29Synthesizable materials discovery via interpretable, physics-informed machine learning models0A framework for materials informatics education through workshops8Discovery of Unconventional Proton‐Conducting Inorganic Solids via Defect‐Chemistry‐Trained, Interpretable Machine Learning31Towards physics-informed explainable machine learning and causal models for materials research34Screening of novel halide perovskites for photocatalytic water splitting using multi-fidelity machine learning31Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation7Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm41Methods and applications of machine learning in computational design of optoelectronic semiconductors22A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning14Machine‐Learning‐Assisted Discovery of Mechanosynthesized Lead‐Free Metal Halide Perovskites for the Oxidative Photocatalytic Cleavage of Alkenes22Accelerated Design for Perovskite-Oxide-Based Photocatalysts Using Machine Learning Techniques18Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds15A comprehensive review of machine learning applications in perovskite solar cells: Materials discovery, device performance, process optimization and systems integration41Self-driving AMADAP laboratory: Accelerating the discovery and optimization of emerging perovskite photovoltaics16Achieve near-infrared absorption in Cs3Sb2Br9 through 3d orbital energy level splitting to construct high-performance intermediate band solar cells7Insights into the pressure-engineered structure–property relationship of organic–inorganic hybrid perovskites through high-throughput first-principles calculations1High-throughput screening of ternary and quaternary chalcogenide semiconductors for photovoltaics9Discovering novel halide perovskites using generative adversarial networks and random forest regression4AI‐Driven Microphysiological Systems for Advancing Nanoparticle Therapeutics7Direct band gap prediction of single and double perovskite using cost-sensitive ensemble learning6Temperature-dependent characterization of piezoelectric, dielectric, and elastic properties in K0.61Na0.39NbO3 single crystals4Machine learning-driven design and optimization of electronic packaging: applications and future developments12Genetic Algorithm-Based Hybrid Deep Learning Framework for Stability Prediction of ABO3 Perovskites in Solar Cell Applications8Halide double perovskites: Unveiling spin-polarized electronic, optical, and magnetic features for cutting-edge devices2First-Principles Study of Cubic Perovskite ThTaN 3 : Structural, Electronic, and Optical Properties with Potential for Infrared and Terahertz Applications0Curated Data Set, Structure–Property Relationships, and Machine Learning Prediction of Band Gaps for One-Dimensional Bismuth(III) and Antimony(III) Halides0Pressure-driven lattice stiffening and thermodynamic stability in hybrid lead halide perovskites: A unified DFT–EOS–machine learning study0A FAIR approach towards constructing a computational perovskite database0

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  1. Artificial intelligence in computational materials science

    MRS Bulletin · 2022-09-01

    Heather J. Kulik, Pratyush Tiwary

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  2. A high-throughput computational dataset of halide perovskite alloys

    Digital Discovery · 2023-01-01

    Jiaqi Yang, Panayotis Manganaris, Arun Mannodi‐Kanakkithodi

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  3. Deep Learning Enabled Perceptive Wearable Sensor: An Interactive Gadget for Tracking Movement Disorder

    Advanced Materials Technologies · 2023-04-04

    Anand Babu, Spandan Ranpariya, Dhirendra Kumar Sinha, Dipankar Mandal

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  4. Synthesizable materials discovery via interpretable, physics-informed machine learning models

    ChemRxiv · 2023-04-10

    Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki

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  5. A framework for materials informatics education through workshops

    MRS Bulletin · 2023-05-01

    Arun Mannodi‐Kanakkithodi, Austin McDannald, Shijing Sun, Saaketh Desai, Keith A. Brown, Aaron Gilad Kusne

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  6. Discovery of Unconventional Proton‐Conducting Inorganic Solids via Defect‐Chemistry‐Trained, Interpretable Machine Learning

    Advanced Energy Materials · 2023-09-11

    Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki

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

    Computational Materials Science · 2023-12-23

    Ayana Ghosh

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  8. Screening of novel halide perovskites for photocatalytic water splitting using multi-fidelity machine learning

    Physical Chemistry Chemical Physics · 2024-01-01

    Maitreyo Biswas, Rushik Desai, Arun Mannodi‐Kanakkithodi

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  9. Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation

    Journal of Materials Chemistry C · 2024-01-01

    Oleksandr L. Stroyuk, Oleksandra Raievska, Manuel Daum, Jens Hauch, Christoph Josef Brabec

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  10. Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm

    The Journal of Chemical Physics · 2024-02-13

    Jiaqi Yang, Panayotis Manganaris, Arun Mannodi‐Kanakkithodi

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  11. Methods and applications of machine learning in computational design of optoelectronic semiconductors

    Science China Materials · 2024-03-19

    Xiaoyu Yang, Kun Zhou, Xin He, Lijun Zhang

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  12. A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning

    Computational Materials Science · 2024-05-27

    Arun Mannodi‐Kanakkithodi

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  13. Machine‐Learning‐Assisted Discovery of Mechanosynthesized Lead‐Free Metal Halide Perovskites for the Oxidative Photocatalytic Cleavage of Alkenes

    Advanced Science · 2024-05-28

    Yonghao Xiao, Khokan Choudhuri, Adisak Thanetchaiyakup, Wei Xin Chan, Xinwen Hu, Mansour Sadek, Ying Hern Tam, Ryan Guanying Loh, Sharifah Nadhirah Binte Shaik Mohammed, Kendric Jian Ying Lim, Ju Zheng Ten, Felipe Garcı́a, Vijila Chellappan, Tej Salil Choksi, Yee‐Fun Lim, Han Sen Soo

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  14. Accelerated Design for Perovskite-Oxide-Based Photocatalysts Using Machine Learning Techniques

    Materials · 2024-06-20

    Xiuyun Zhai, Mingtong Chen

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  15. Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

    Chemistry of Materials · 2024-06-28

    Yateng Wang, Bianca Baldassarri, Jiahong Shen, Jiangang He, Chris M. Wolverton

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  16. A comprehensive review of machine learning applications in perovskite solar cells: Materials discovery, device performance, process optimization and systems integration

    Materials Today Energy · 2024-11-15

    Ling Mao, Changying Xiang

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  17. Self-driving AMADAP laboratory: Accelerating the discovery and optimization of emerging perovskite photovoltaics

    MRS Bulletin · 2024-12-01

    Jiyun Zhang, Jianchang Wu, Oleksandr L. Stroyuk, Oleksandra Raievska, Larry Lüer, Jens Hauch, Christoph Josef Brabec

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  18. Achieve near-infrared absorption in Cs3Sb2Br9 through 3d orbital energy level splitting to construct high-performance intermediate band solar cells

    Chemical Engineering Journal · 2024-12-14

    Songya Wang, Ziyi Zhang, Changcheng Chen, Han Zhang, Shaohang Shi, Jiangzhou Xie, Yan Cai, Shuli Gao, Wen Chen, Chao Dong, Xiaoning Guan, Gang Liu, Pengfei Lu

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  19. Insights into the pressure-engineered structure–property relationship of organic–inorganic hybrid perovskites through high-throughput first-principles calculations

    Dalton Transactions · 2025-01-01

    Lingjun He, Huan-Huan Yang, Wen‐Yong Lai

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  20. High-throughput screening of ternary and quaternary chalcogenide semiconductors for photovoltaics

    Computational Materials Science · 2025-01-13

    Md. Habibur Rahman, Arun Mannodi‐Kanakkithodi

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  21. Discovering novel halide perovskites using generative adversarial networks and random forest regression

    Computational Materials Science · 2025-06-22

    Ishaanvi Agrawal, Maitreyo Biswas, Arun Mannodi‐Kanakkithodi

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  22. AI‐Driven Microphysiological Systems for Advancing Nanoparticle Therapeutics

    Advanced Intelligent Systems · 2025-07-07

    Yedam Lee, Jaehong Min, Sujin Kim, Jihoon Ko

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  23. Direct band gap prediction of single and double perovskite using cost-sensitive ensemble learning

    Journal of Alloys and Compounds · 2025-07-15

    Frendy Jaya Kusuma, Eri Widianto, Wahyono Wahyono, Iman Santoso, Sholihun Sholihun, Moh. Adhib Ulil Absor, Setyawan P. Sakti, Kuwat Trıyana

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  24. Temperature-dependent characterization of piezoelectric, dielectric, and elastic properties in K0.61Na0.39NbO3 single crystals

    Applied Physics Letters · 2025-07-21

    Song Jin, Chengpeng Hu, Xiangda Meng, Xuejie Sun, Mingxuan Liu, Ming Qiu, Yining Dong, Peng Tan, Yu Wang, Jiazhi Wang, Hao Tian

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  25. Machine learning-driven design and optimization of electronic packaging: applications and future developments

    Journal of Materials Informatics · 2025-07-25

    Xiangyu Chen, Sirui He, Kyung‐Wook Paik, Yew Hoong Wong, Shuye Zhang

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  26. Genetic Algorithm-Based Hybrid Deep Learning Framework for Stability Prediction of ABO3 Perovskites in Solar Cell Applications

    Energies · 2025-09-23

    Samad Wali, Muhammad Irfan Khan, Miao Zhang, Abdul Shakoor

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  27. Halide double perovskites: Unveiling spin-polarized electronic, optical, and magnetic features for cutting-edge devices

    Journal of Magnetism and Magnetic Materials · 2025-12-08

    Ahmad Ali, Mohannad Mahmoud Ali Al-Hmoud, Banat Gul, Muhammad Salman Khan, Gulzar Khan, Ahmed lfseisi, Ayed M. Binzowaimil, Siti Maisarah Aziz, Faheem Abbas, Ashour M. Ahmed

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  28. First-Principles Study of Cubic Perovskite ThTaN 3 : Structural, Electronic, and Optical Properties with Potential for Infrared and Terahertz Applications

    Unknown journal · 2026-04-16

    Farzana Akhand, Tasneem Tabassum, Syeda Saminaj Sultana, Taslima Akter, M. S. H. Choudhury, Muhammad Athar Uddin

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  29. Curated Data Set, Structure–Property Relationships, and Machine Learning Prediction of Band Gaps for One-Dimensional Bismuth(III) and Antimony(III) Halides

    Chemistry of Materials · 2026-05-27

    Andrei V. Bykov, Аndrei V. Shevelkov

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  30. Pressure-driven lattice stiffening and thermodynamic stability in hybrid lead halide perovskites: A unified DFT–EOS–machine learning study

    International Journal of Modern Physics B · 2026-07-31

    Abhay Prakash Srivastava, Brijesh K. Pandey

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  31. A FAIR approach towards constructing a computational perovskite database

    MRS Communications · 2026-09-21

    Rushik Desai, Alejandro H. Strachan, Arun Mannodi‐Kanakkithodi

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