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RESEARCH PAPER · Materials Horizons · 2025

Establishing baselines for generative discovery of inorganic crystals

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42 direct citing works

Establishing baselines for generative discovery of inorganic crystalsOriginalCrystal structure prediction with host-guided inpainting generation and foundation potentials7Generative AI for crystal structures: a review22Large Language Models (LLMs) for Materials Design14Conceptual Foundations of Scientific Evaluation for Generative Materials AI: A Review Study0Defining “Chemical Space Coverage” for Generative Materials Models: A Boundary Problem for Diversity Metrics0Thermodynamic assessment of machine learning models for solid-state synthesis prediction0From Screening to Generation: Reshaping the Paradigm of New Energy Materials Discovery With Artificial Intelligence2AI for science: Progress, challenges, and perspectives2CrystalGRW: generative modeling of crystal structures with targeted crystallographic properties via geodesic random walks0Generative AI for atomistic nanomaterial reconstruction: from static structures to conditioned ensembles0

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  1. Crystal structure prediction with host-guided inpainting generation and foundation potentials

    Materials Horizons · 2025-01-01

    Peichen Zhong, Xinzhe Dai, Bowen Deng, Gerbrand Ceder, Kristin Aslaug Persson

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  2. Generative AI for crystal structures: a review

    npj Computational Materials · 2025-12-06

    Pierre-Paul De Breuck, Hai‐Chen Wang, Gian‐Marco Rignanese, Silvana Botti, Miguel A. L. Marques

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  3. 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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  4. Conceptual Foundations of Scientific Evaluation for Generative Materials AI: A Review Study

    Journal of Artificial Intelligence for Materials Science · 2026-01-01

    Nikolai Ivanov, Sergey Volkov, Elena Morozova

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  5. Defining “Chemical Space Coverage” for Generative Materials Models: A Boundary Problem for Diversity Metrics

    Journal of Computational and Data-Driven Materials Engineering · 2026-01-01

    Victor Hugo, Daniel Cruz, Javier Salazar

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  6. Thermodynamic assessment of machine learning models for solid-state synthesis prediction

    Materials Horizons · 2026-01-01

    Jane Schlesinger, Simon Hjaltason, Nathan J. Szymanski, Christopher J. Bartel

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  7. From Screening to Generation: Reshaping the Paradigm of New Energy Materials Discovery With Artificial Intelligence

    cScience · 2026-03-01

    Shengxian Liu, Kan Tang, Jian Zhou, Zhimei Sun

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  8. AI for science: Progress, challenges, and perspectives

    The Innovation · 2026-08-01

    Yongjun Xu, Zezhi Shao, Xin Liu, Yuquan Li, Zhulin An, Chenguang Fu, Changping Huang, Lin Zhang, Feng Gao, Jian Li, Yuyang Li, Fanglong Yao, Anquan Xia, Kaihua CHEN, Xiaolong Zheng, Chuanguang Yang, Libo Huang, Fengliang Dong, Shanliang Yao, Zhao Zhang, Jue Wang, Qi Wang, Yuanzhuo Wang, Haisheng Li, Nachuan Xiao, Yuyang Wang, Guoshuang Feng, Puxiang Lai, Yuxuan Song, Tao Xu, Jie Yang, Yun Peng, Xiangbin Meng, Xin Peng, Kunjie Li, Yupeng Niu, Tiancheng Xu, Huiyu Xu, Tao Huang, Yong Han, Min Li, Jiayun Hou, Xiaoling Lü, Fangrong Yan, Yang Zhao, Yongyue Wei, Ming‐Jie Yin, Zongguo Wang, Leilei Xiang, Yubao Qiu, Jiangyuan Zeng, Yang Liu, Yue Chang, Sabine Grunwald, Willie J.G.M. Peijnenburg, Thilo Hofmann, Ronald Roepman, Jun Li, Gerd Dercon, Lianru Gao, Mariana Vezzone, Marko Virta, Sabine Dietmann, Deshuai Yuan, Fei Chen, Wei Chen, Kai Wu, Tao Chen, Haibo Zhang, Zuoqiang Yuan, Jifeng Han, Xuetao Zhu, Bin Zhang, Wentao Su, Wei Meng, Ming Zhang, Dachuan Zhang, Qingyan Wu, Xiaojie Lin, Xiayao Peng, Tao Yang, Wei Wu, Lei Gan, Meng Wan, Ye Ding, Zhongbao Wei, Shaohua Yang, Yunfei Zhang, Lijun Yang, Kun Yu, Yuanyuan Duan, Xingying Chen, Peng Jia, Ali Luo, Jiaben Lin, Cunshi Wang, Zhiting Zhang, Xinhe Liu, Dongchen Zhu, Peng Hu

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  9. CrystalGRW: generative modeling of crystal structures with targeted crystallographic properties via geodesic random walks

    Scientific Reports · 2026-08-31

    Krit Tangsongcharoen, Teerachote Pakornchote, Chayanon Atthapak, Natthaphon Choomphon-anomakhun, Annop Ektarawong, Björn Alling, Christopher A. Sutton, Thiti Bovornratanaraks, Thiparat Chotibut

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  10. Generative AI for atomistic nanomaterial reconstruction: from static structures to conditioned ensembles

    AI Agent · 2026-09-16

    Kairui Liang, Xiaoyan Li

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