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RESEARCH PAPER · Angewandte Chemie International Edition · 2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Seong-Min Kim, Joshua Schrier, Yousung Jung

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Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language ModelsOriginalMOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal–Organic Frameworks17High-Throughput Calculations and Machine Learning for Discovering Halide-Type Solid-State Electrolyte Materials1232 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery18Leveraging Language Model, Crystal Structure Prediction and First-Principles Calculation for Material Design0Synthesis-Aware Materials Redesign via Large Language Models12Exploring materials data through collaboration: 2024 KRICT ChemDX Hackathon0Role of AI in Solar Cell Materials Research: A Review0Machine Learning Descriptors for Mapping Structure‐Property‐Performance Relationships of Perovskite Solar Cells7Large Language Models (LLMs) for Materials Design14Automated Nanocrystal Synthesis: Lessons from 25 Years of Robots, Microfluidics, and Machine Learning7Machine Learning–Guided Solvation Engineering of Chiral Viologens for Durable Neutral Aqueous Organic Flow Batteries1Machine Learning–Guided Solvation Engineering of Chiral Viologens for Durable Neutral Aqueous Organic Flow Batteries4Digitalisation of inorganic chemistry with LLMs1Artificial intelligence-driven approaches for materials design and discovery102Electrical resistance‐based transient two‐phase flow parameters monitoring of flow boiling in microchannels2Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures3Augmenting Large Language Models for Automated Discovery of F-Element Extractants8Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design3Democratizing AI‐Enhanced Experimental Optimization: An Accessible Workflow for Chemists0Machine Learning Paradigm for Advanced Battery Electrolyte Development18Artificial intelligence-driven design of inorganic materials for biomedical applications2Enhancing Generalization in Synthesizability Prediction of Structurally Dissimilar Materials0AI for Accelerated Materials Discovery: From Generative Design to Autonomous Realization2Closed‐Loop Solid‐State Synthesis Planning for Materials Discovery With Large Language Models1From prediction to realization: large language models and AI agents for inorganic materials discovery1Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers0LLM‐Powered AI Agents in Materials Science: From Autonomous Design to Autonomous Experimentation0

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  1. MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal–Organic Frameworks

    Journal of the American Chemical Society · 2025-08-11

    Guobin Zhao, Pengyu Zhao, Yongchul G. Chung

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  2. High-Throughput Calculations and Machine Learning for Discovering Halide-Type Solid-State Electrolyte Materials

    Chemistry of Materials · 2025-08-25

    Zhenming Xu, Yinghui Xia, Yinghui Xia, Huiyu Duan, Jianhao Li, Yixi Lin, Yuqiao Jiang, Xiangmin Feng, Zhenhui Liu, Mingbo Zheng, Yongyao Xia, Yongyao Xia

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  3. 32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

    Machine Learning Science and Technology · 2025-08-29

    Yoel Zimmermann, Adib Bazgir, Alexander Al‐Feghali, Mehrad Ansari, Joshua D. Bocarsly, L. Catherine Brinson, Yuan Chiang, Defne Çırcı, Min–Hsueh Chiu, Nathan Daelman, Matthew L. Evans, Abhijeet Gangan, Janine George, Hassan Harb, Ghazal Khalighinejad, Sartaaj Takrim Khan, Sascha Klawohn, Magdalena Lederbauer, Soroush Mahjoubi, Bernadette Mohr, Seyed Mohamad Moosavi, Aakash Ashok Naik, Aleyna Beste Ozhan, Dieter Plessers, Aritra Roy, Fabian Schoeppach, Philippe Schwaller, Carla Terboven, Katharina Ueltzen, Yue Wu, Shang Zhu, Jan Janssen, Calvin Li, Ian T Foster, Ben J. Blaiszik

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  4. Leveraging Language Model, Crystal Structure Prediction and First-Principles Calculation for Material Design

    Journal of Chemical Information and Modeling · 2025-09-10

    Lei Zhang, Ben Ni, Kaiyang Xu, Yiru Huang, Qingfang Li, Lifeng Liu

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  5. Synthesis-Aware Materials Redesign via Large Language Models

    Journal of the American Chemical Society · 2025-10-06

    Jaehwan Choi, Seong-Min Kim, Yousung Jung

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  6. Exploring materials data through collaboration: 2024 KRICT ChemDX Hackathon

    Journal of Materials Informatics · 2025-11-20

    Su‐Hyun Yoo, Andre K. Y. Low, Jose Recatala‐Gomez, Harikrishna Sahu, Chiho Kim, Joonyoung F. Joung, Hoje Chun, Katerina A. Christofidou, Joshua Berry, Michail Minotakis, Kisung Kang, Kwang-soo Kim, Gaheun Shin, Hyunwoo Jang, Sanghyuk Lee, Minkyu Park, B. S. Kim, Kihyun Shin, Jungho Shin, Aloysius Soon, Joshua Schrier, Woosun Jang

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  7. Role of AI in Solar Cell Materials Research: A Review

    International Conference on Automation, Computing and Renewable Systems (ICACRS) · 2025-12-10

    Chethana K, Baishali Garai

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  8. Machine Learning Descriptors for Mapping Structure‐Property‐Performance Relationships of Perovskite Solar Cells

    Advanced Energy Materials · 2025-12-12

    Yu Su, Kongxiang Wang, Xiang Guan, Yumao Wu, Hong Zhang, Fengxian Xie, Junhao Chu

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  9. Large Language Models (LLMs) for Materials Design

    Advanced Functional Materials · 2025-12-16

    Lei Zhang, Zhaorui Liu, Ben Ni, Quan Wang

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  10. Automated Nanocrystal Synthesis: Lessons from 25 Years of Robots, Microfluidics, and Machine Learning

    Nano Letters · 2025-12-23

    Emory M. Chan

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  11. Machine Learning–Guided Solvation Engineering of Chiral Viologens for Durable Neutral Aqueous Organic Flow Batteries

    Angewandte Chemie · 2025-12-30

    Xu Liu, Haiyan Yu, Xiaotong Deng, Jianyue He, Xuri Zhang, Junjie Huang, Zengrong Wang, Chenjing Liu, Xin Zhang, Gang He

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  12. Machine Learning–Guided Solvation Engineering of Chiral Viologens for Durable Neutral Aqueous Organic Flow Batteries

    Angewandte Chemie International Edition · 2025-12-30

    Xu Liu, Haiyan Yu, Xiaotong Deng, Jianyue He, Xuri Zhang, Junjie Huang, Zengrong Wang, Chenjing Liu, Xin Zhang, Gang He

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  13. Digitalisation of inorganic chemistry with LLMs

    Inorganic Chemistry Frontiers · 2026-01-01

    Boshko Koloski, Senja Pollak, Sašo Džeroski, Aleksandar Kondinski

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  14. Artificial intelligence-driven approaches for materials design and discovery

    Nature Materials · 2026-01-02

    Mouyang Cheng, Chuliang Fu, Ryotaro Okabe, Abhijatmedhi Chotrattanapituk, Artittaya Boonkird, Nguyen Tuan Hung, Mingda Li

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  15. Electrical resistance‐based transient two‐phase flow parameters monitoring of flow boiling in microchannels

    AIChE Journal · 2026-01-11

    Junchao Huang, Yetong Lin, Ying Chen, Jie Li, Yihan Yu, Chenjie Xu, Ke‐Jun Wu, Shengxiang Yang, Yuchen He

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  16. Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures

    Physical review. B./Physical review. B · 2026-01-12

    YU Xin, P. Liu, Zhuohang Xie, Wenhui Mi, Pengyue Gao, Hong Jian Zhao, Jian Lv, Yanchao Wang, Yanming Ma

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  17. Augmenting Large Language Models for Automated Discovery of F-Element Extractants

    Journal of the American Chemical Society · 2026-01-28

    B. Y. Zhang, Thomas J. Summers, Logan J. Augustine, Michael G. Taylor, Andreas Geist, Rujun Li, Enrique R. Batista, Danny Pérez, Ping Xiong Yang, Joshua Schrier

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  18. Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design

    Communications Materials · 2026-02-10

    Xinde Wang, Zhirui Chen, Peng‐Jie Guo, Ze-Feng Gao, Cheng Mu, Zhong-Yi Lu

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  19. Democratizing AI‐Enhanced Experimental Optimization: An Accessible Workflow for Chemists

    Chemistry - Methods · 2026-03-31

    Nicholas N. Dahlen, Tori Z. Forbes

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  20. Machine Learning Paradigm for Advanced Battery Electrolyte Development

    Carbon Energy · 2026-04-19

    Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu

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  21. Artificial intelligence-driven design of inorganic materials for biomedical applications

    中国科学通报：英文版 · 2026-05-01

    Decai Zhao, Da Yu, Jiawei Wan, Dan Wang

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  22. Enhancing Generalization in Synthesizability Prediction of Structurally Dissimilar Materials

    Journal of Chemical Information and Modeling · 2026-07-09

    Seongmin Kim, S Kwon, Jiwoo Choi, Yousung Jung

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  23. AI for Accelerated Materials Discovery: From Generative Design to Autonomous Realization

    Chemical Reviews · 2026-08-03

    Jiwoo Choi, Seongmin Kim, Junkil Park, Junyoung Choi, Sunggi An, Yousung Jung

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  24. Closed‐Loop Solid‐State Synthesis Planning for Materials Discovery With Large Language Models

    Advanced Materials · 2026-08-10

    Dong Won Jeon, Dong Hwi Kim, Taeyang Jeon, Joo Yeong Na, Heegyu Kim, Hyunsouk Cho, Dae Soo Jung, Ju Li, Jin‐Sung Park, Sung Beom Cho

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  25. From prediction to realization: large language models and AI agents for inorganic materials discovery

    Chemical Synthesis · 2026-08-13

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  26. Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

    Advanced Intelligent Systems · 2026-08-25

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  27. LLM‐Powered AI Agents in Materials Science: From Autonomous Design to Autonomous Experimentation

    Advanced Functional Materials · 2026-09-10

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