Zobrazeno 1 - 10
of 202
pro vyhledávání: '"Lu, Ziheng"'
Autor:
Yang, Han, Hu, Chenxi, Zhou, Yichi, Liu, Xixian, Shi, Yu, Li, Jielan, Li, Guanzhi, Chen, Zekun, Chen, Shuizhou, Zeni, Claudio, Horton, Matthew, Pinsler, Robert, Fowler, Andrew, Zügner, Daniel, Xie, Tian, Smith, Jake, Sun, Lixin, Wang, Qian, Kong, Lingyu, Liu, Chang, Hao, Hongxia, Lu, Ziheng
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary material
Externí odkaz:
http://arxiv.org/abs/2405.04967
Autor:
Zheng, Yiwen, Thakolkaran, Prakash, Biswal, Agni K., Smith, Jake A., Lu, Ziheng, Zheng, Shuxin, Nguyen, Bichlien H., Kumar, Siddhant, Vashisth, Aniruddh
Vitrimer is a new, exciting class of sustainable polymers with the ability to heal due to their dynamic covalent adaptive network that can go through associative rearrangement reactions. However, a limited choice of constituent molecules restricts th
Externí odkaz:
http://arxiv.org/abs/2312.03690
Autor:
Zeni, Claudio, Pinsler, Robert, Zügner, Daniel, Fowler, Andrew, Horton, Matthew, Fu, Xiang, Shysheya, Sasha, Crabbé, Jonathan, Sun, Lixin, Smith, Jake, Nguyen, Bichlien, Schulz, Hannes, Lewis, Sarah, Huang, Chin-Wei, Lu, Ziheng, Zhou, Yichi, Yang, Han, Hao, Hongxia, Li, Jielan, Tomioka, Ryota, Xie, Tian
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generatin
Externí odkaz:
http://arxiv.org/abs/2312.03687
Autor:
Kong, Lingyu, Li, Jielan, Sun, Lixin, Yang, Han, Hao, Hongxia, Chen, Chi, Artrith, Nongnuch, Torres, Jose Antonio Garrido, Lu, Ziheng, Zhou, Yichi
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexity with respect to system sizes leads to prohibitive computational cos
Externí odkaz:
http://arxiv.org/abs/2311.08177
Publikováno v:
International Conference on Learning Representations (ICLR) 2024
Battery degradation remains a pivotal concern in the energy storage domain, with machine learning emerging as a potent tool to drive forward insights and solutions. However, this intersection of electrochemical science and machine learning poses comp
Externí odkaz:
http://arxiv.org/abs/2310.14714
Accurately predicting the lifetime of battery cells in early cycles holds tremendous value for battery research and development as well as numerous downstream applications. This task is rather challenging because diverse conditions, such as electrode
Externí odkaz:
http://arxiv.org/abs/2310.05052
Autor:
Zhang, He, Liu, Siyuan, You, Jiacheng, Liu, Chang, Zheng, Shuxin, Lu, Ziheng, Wang, Tong, Zheng, Nanning, Shao, Bin
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by
Externí odkaz:
http://arxiv.org/abs/2309.16578
Autor:
Zheng, Shuxin, He, Jiyan, Liu, Chang, Shi, Yu, Lu, Ziheng, Feng, Weitao, Ju, Fusong, Wang, Jiaxi, Zhu, Jianwei, Min, Yaosen, Zhang, He, Tang, Shidi, Hao, Hongxia, Jin, Peiran, Chen, Chi, Noé, Frank, Liu, Haiguang, Liu, Tie-Yan
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather determined from the
Externí odkaz:
http://arxiv.org/abs/2306.05445
Accessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and biochemical processes. Currently, determination of accurate atomic posit
Externí odkaz:
http://arxiv.org/abs/2205.04724
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode materials are still based on those identified in the 1990s. Materials
Externí odkaz:
http://arxiv.org/abs/2112.00435