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ICLR 2024 | October 2023

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A generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Nature | January 2025

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Inverse Design of Vitrimeric Polymers by Molecular Dynamics and Generative Modeling

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Nature Computational Science | March 2024

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ICLR 2024 | October 2023

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Nature | January 2025

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Inverse Design of Vitrimeric Polymers by Molecular Dynamics and Generative Modeling

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A generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Nature | January 2025

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Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning

He Zhang, Siyuan Liu, Jiacheng You, Chang Liu, Shuxin Zheng, Ziheng Lu, Tong Wang, Nanning Zheng, Bin Shao

Nature Computational Science | March 2024

DOI Publication PDF Preprint

MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures

Han Yang, Chenxi Hu, Yichi Zhou, Xixian Liu, Yu Shi, Jielan Li, Guanzhi Li, Zekun Chen, Shuizhou Chen, Claudio Zeni, Matthew Horton, Robert Pinsler, Andrew Fowler, Daniel Zügner, Tianyidan Xie, Jake Smith, Lixin Sun, Qian Wang, Lingyu Kong, Chang Liu, Hongxia Hao, Ziheng Lu

May 2024

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Inverse Design of Vitrimeric Polymers by Molecular Dynamics and Generative Modeling

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March 2024

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BatteryML: An Open-source platform for Machine Learning on Battery Degradation

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ICLR 2024 | October 2023

DOI Video Github