logo
科言猫学术研究的AI总结
language
手机端手机端
  • Phone Feature微信小程序
简体中文简体中文
notice消息通知
博客博客
delete
arrow
返回

Elevating universal interatomic potentials with large-scale off-equilibrium data

delete2026-06-02
delete0
PRE
AI
J
Jiayu Peng *
DOI：10.1038/s43588-026-00994-ydelete
delete原文链接
delete原文求助
delete分享
delete收藏
摘要

摘要

En 中文
开放材料2024数据集提供了一个大规模、开放获取的量子化学原子级模拟集合，涵盖了多种非平衡晶体结构，从而使得机器学习原子间势能在不同材料预测任务中更加稳健。

期刊

Nature Computational Science 封面图
Nature Computational Science
IF:
18.3
论文数:
3.1K
被引数:
4.0K

机构

U
University at Buffalo
学者数:
1.2K
论文数: 629
被引数: 1
引用论文

引用论文

A framework to evaluate machine learning crystal stability predictions评估机器学习晶体稳定性预测的框架
errNature Machine Intelligence
IF23.9
err2025-06-23
err0
errOAAI
errJanosh Riebesell; Rhys E. A. Goodall; Philipp Benner; Yuan Chiang; Bowen Deng; Gerbrand Ceder; Mark Asta; Alpha A. Lee; Anubhav Jain; Kristin A. Persson
err分享
err收藏
CHGNet as a pretrained universal neural network potential for charge-informed atomistic modellingCHGNet作为预训练的通用神经网络，具有用于电荷信息原子建模的潜力
errNATURE MACHINE INTELLIGENCE
IF23.9
err2023-09-14
err152
errOAAI
errDeng, Bowen; Zhong, Peichen; Jun, KyuJung; Riebesell, Janosh; Han, Kevin; Bartel, Christopher J.; Ceder, Gerbrand
err分享
err收藏
Maximizing efficiency of dataset compression for machine learning potentials with information theory
errThe Journal of Chemical Physics
IF0
err2026-04-28
err0
PREAI
errYu,Benjamin; Lordi,Vincenzo; Schwalbe-Koda,Daniel
err分享
err收藏
Scaling deep learning for materials discovery扩展深度学习以实现材料发现
errNATURE
IF48.5
err2023-11-29
err210
errOAAI
errMerchant, Amil; Batzner, Simon; Schoenholz, Samuel S.; Aykol, Muratahan; Cheon, Gowoon; Cubuk, Ekin Dogus
err分享
err收藏
The Open Materials 2024 (OMat24) inorganic materials dataset and models开放材料2024（OMat24）无机材料数据集和模型
errNature Computational Science
IF18.3
err2026-06-02
err0
PREAI
errLuis Barros-Luque; Muhammed Shuaibi; Xiang Fu; Brandon M. Wood; Misko Dzamba; Meng Gao; Ammar Rizvi; Matt Uyttendaele; C. Lawrence Zitnick; Zachary W. Ulissi
err分享
err收藏
Foundation models for atomistic simulation of chemistry and materials化学和材料的原子模拟的基础模型
errNature Reviews Chemistry
IF51.7
err2026-02-11
err0
PREAI
errEric C.-Y. Yuan; Yunsheng Liu; Junmin Chen; Peichen Zhong; Sanjeev Raja; Tobias Kreiman; Santiago Vargas; Wenbin Xu; Martin Head-Gordon; Chao Yang; Samuel M. Blau; Bingqing Cheng; Aditi Krishnapriyan; Teresa Head-Gordon
err分享
err收藏
Improving machine-learning models in materials science through large datasets
errMATERIALS TODAY PHYSICS
IF9.7
err2024-11-01
err2
errOAAI
errSchmidt, Jonathan; Cerqueira, Tiago F. T.; Romero, Aldo H.; Loew, Antoine; Jager, Fabian; Wang, Hai-Chen; Botti, Silvana; Marques, Miguel A. L.
err分享
err收藏
Systematic softening in universal machine learning interatomic potentials通用机器学习原子间势中的系统软化
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2025-01-10
err9
errOAAI
errDeng, Bowen; Riebesell, Janosh; Anand, Shashwat; Jun, Kyujung
err分享
err收藏
A universal graph deep learning interatomic potential for the periodic table元素周期表的通用图深度学习原子间势
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2022-11-28
err268
errOAAI
errChen, Chi; Ong, Shyue Ping
err分享
err收藏
A foundation model for atomistic materials chemistry原子材料化学的基础模型
errThe Journal of Chemical Physics
IF0
err2025-11-14
err0
PREAI
errBatatia,Ilyes; Benner,Philipp; Chiang,Yuan; Elena,Alin M.; Kovács,Dávid P.; Riebesell,Janosh; Advincula,Xavier R.; Asta,Mark; Avaylon,Matthew; Baldwin,William J.; Berger,Fabian; Bernstein,Noam; Bhowmik,Arghya; Bigi,Filippo; Blau,Samuel M.; Cărare,Vlad; Ceriotti,Michele; Chong,Sanggyu; Darby,James P.; De,Sandip; Della Pia,Flaviano; Deringer,Volker L.; Elijošius,Rokas; El-Machachi,Zakariya; Fako,Edvin; Falcioni,Fabio; Ferrari,Andrea C.; Gardner,John L. A.; Gawkowski,Mikołaj J.; Genreith-Schriever,Annalena; George,Janine; Goodall,Rhys E. A.; Grandel,Jonas; Grey,Clare P.; Grigorev,Petr; Han,Shuang; Handley,Will; Heenen,Hendrik H.; Hermansson,Kersti; Ho,Cheuk Hin; Hofmann,Stephan; Holm,Christian; Jaafar,Jad; Jakob,Konstantin S.; Jung,Hyunwook; Kapil,Venkat; Kaplan,Aaron D.; Karimitari,Nima; Kermode,James R.; Kourtis,Panagiotis; Kroupa,Namu; Kullgren,Jolla; Kuner,Matthew C.; Kuryla,Domantas; Liepuoniute,Guoda; Lin,Chen; Margraf,Johannes T.; Magdău,Ioan-Bogdan; Michaelides,Angelos; Moore,J. Harry; Naik,Aakash A.; Niblett,Samuel P.; Norwood,Sam Walton; O’Neill,Niamh; Ortner,Christoph; Persson,Kristin A.; Reuter,Karsten; Rosen,Andrew S.; Rosset,Louise A. M.; Schaaf,Lars L.; Schran,Christoph; Shi,Benjamin X.; Sivonxay,Eric; Stenczel,Tamás K.; Sutton,Christopher; Svahn,Viktor; Swinburne,Thomas D.; Tilly,Jules; van der Oord,Cas; Vargas,Santiago; Varga-Umbrich,Eszter; Vegge,Tejs; Vondrák,Martin; Wang,Yangshuai; Witt,William C.; Wolf,Thomas; Zills,Fabian; Csányi,Gábor
err分享
err收藏
没有更多内容