|
| 1 | +@Article{Zeng_JChemTheoryComput_2025_v21_p4375, |
| 2 | + author = {Jinzhe Zeng and Duo Zhang and Anyang Peng and Xiangyu Zhang and Sensen |
| 3 | + He and Yan Wang and Xinzijian Liu and Hangrui Bi and Yifan Li and Chun |
| 4 | + Cai and Chengqian Zhang and Yiming Du and Jia-Xin Zhu and Pinghui Mo |
| 5 | + and Zhengtao Huang and Qiyu Zeng and Shaochen Shi and Xuejian Qin and |
| 6 | + Zhaoxi Yu and Chenxing Luo and Ye Ding and Yun-Pei Liu and Ruosong Shi |
| 7 | + and Zhenyu Wang and Sigbj{\o}rn L{\o}land Bore and Junhan Chang and |
| 8 | + Zhe Deng and Zhaohan Ding and Siyuan Han and Wanrun Jiang and Guolin |
| 9 | + Ke and Zhaoqing Liu and Denghui Lu and Koki Muraoka and Hananeh Oliaei |
| 10 | + and Anurag Kumar Singh and Haohui Que and Weihong Xu and Zhangmancang |
| 11 | + Xu and Yong-Bin Zhuang and Jiayu Dai and Timothy J. Giese and Weile |
| 12 | + Jia and Ben Xu and Darrin M. York and Linfeng Zhang and Han Wang}, |
| 13 | + title = {{DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning |
| 14 | + Potentials}}, |
| 15 | + journal = {J. Chem. Theory Comput.}, |
| 16 | + year = 2025, |
| 17 | + volume = 21, |
| 18 | + number = 9, |
| 19 | + pages = {4375--4385}, |
| 20 | + doi = {10.1021/acs.jctc.5c00340}, |
| 21 | + abstract = {In recent years, machine learning potentials (MLPs) have become |
| 22 | + indispensable tools in physics, chemistry, and materials science, |
| 23 | + driving the development of software packages for molecular dynamics |
| 24 | + (MD) simulations and related applications. These packages, typically |
| 25 | + built on specific machine learning frameworks, such as TensorFlow, |
| 26 | + PyTorch, or JAX, face integration challenges when advanced |
| 27 | + applications demand communication across different frameworks. The |
| 28 | + previous TensorFlow-based implementation of the DeePMD-kit exemplified |
| 29 | + these limitations. In this work, we introduce DeePMD-kit version 3, a |
| 30 | + significant update featuring a multibackend framework that supports |
| 31 | + TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate |
| 32 | + the versatility of this architecture through the integration of other |
| 33 | + MLP packages and of differentiable molecular force fields. This |
| 34 | + architecture allows seamless back-end switching with minimal |
| 35 | + modifications, enabling users and developers to integrate DeePMD-kit |
| 36 | + with other packages using different machine learning frameworks. This |
| 37 | + innovation facilitates the development of more complex and |
| 38 | + interoperable workflows, paving the way for broader applications of |
| 39 | + MLPs in scientific research.}, |
| 40 | +} |
| 41 | + |
1 | 42 | @Article{Luo_2DMater_2025_v12_p15022,
|
2 | 43 | author = {Jiangbo Luo and Xudong Zhu and Xu Lian and Yuntian Zheng and Reshmi
|
3 | 44 | Thottathil and Wei Chen and Song Liu and A Ariando and Junxiong Hu},
|
|
0 commit comments