DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

11 December 2017

Papers citing "DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics"

25 / 25 papers shown

Title
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 39 0 0 09 Apr 2025
A practical guide to machine learning interatomic potentials -- Status and future Ryan Jacobs D. Morgan Siamak Attarian Jun Meng Chen Shen ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 61 4 0 12 Mar 2025
Learning local equivariant representations for quantum operators Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 101 3 0 28 Jan 2025
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs Yuanchang Zhou Siyu Hu Chen Wang Lin-Wang Wang Guangming Tan Weile Jia AI4CE GNN 56 0 0 30 Dec 2024
Neural Network Matrix Product Operator: A Multi-Dimensionally Integrable Machine Learning Potential Kentaro Hino Yuki Kurashige 34 0 0 31 Oct 2024
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics Paul Fuchs Stephan Thaler Sebastien Röcken Julija Zavadlav DiffM 87 6 0 28 Aug 2024
PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer Qingcai Jiang Zhenwei Cao Junshi Chen Xinming Qin Wei Hu Hong An Jinlong Yang 25 2 0 16 Jun 2024
Machine-Learned Atomic Cluster Expansion Potentials for Fast and Quantum-Accurate Thermal Simulations of Wurtzite AlN Guang Yang Yuan Liu Lei Yang Bingyang Cao AI4CE 39 6 0 20 Nov 2023
A Heterogeneous Parallel Non-von Neumann Architecture System for Accurate and Efficient Machine Learning Molecular Dynamics Zhuoying Zhao Ziling Tan Pinghui Mo Xiaonan Wang Dan Zhao Xin Zhang Ming Tao Jie Liu 24 1 0 26 Mar 2023
Evaluating the Transferability of Machine-Learned Force Fields for Material Property Modeling Shaswat Mohanty S. Yoo K. Kang W. Cai 31 2 0 10 Jan 2023
Neural DAEs: Constrained neural networks Tue Boesen E. Haber Uri M. Ascher 39 3 0 25 Nov 2022
Utilising physics-guided deep learning to overcome data scarcity Jinshuai Bai Laith Alzubaidi Qingxia Wang E. Kuhl Bennamoun Yuantong T. Gu PINN AI4CE 47 3 0 24 Nov 2022
Unifying O(3) Equivariant Neural Networks Design with Tensor-Network Formalism Zimu Li Zihan Pengmei Han Zheng Erik H. Thiede Junyu Liu Risi Kondor 34 2 0 14 Nov 2022
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials Cas van der Oord Matthias Sachs D. P. Kovács Christoph Ortner Gábor Csányi 51 64 0 09 Oct 2022
AI-coupled HPC Workflows S. Jha V. Pascuzzi Matteo Turilli 26 9 0 24 Aug 2022
Edge-based Tensor prediction via graph neural networks Yang Zhong Hongyu Yu X. Gong H. Xiang 33 2 0 15 Jan 2022
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 32 53 0 06 Dec 2021
Complex Spin Hamiltonian Represented by Artificial Neural Network Hongyu Yu Changsong Xu Feng Lou L. Bellaiche Zhenpeng Hu X. Gong H. Xiang 39 15 0 02 Oct 2021
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Zun Wang Chong Wang Sibo Zhao Shiqiao Du Yong Xu B. Gu W. Duan AI4CE 32 14 0 08 Jan 2021
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 34 888 0 14 Oct 2020
Learning Thermodynamically Stable and Galilean Invariant Partial Differential Equations for Non-equilibrium Flows Juntao Huang Zhiting Ma Y. Zhou W. Yong AI4CE 43 16 0 28 Sep 2020
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 27 258 0 10 Jul 2020
Simple and efficient algorithms for training machine learning potentials to force data Justin S. Smith Nicholas Lubbers A. Thompson K. Barros 25 10 0 09 Jun 2020
Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks Leonardo Zepeda-Núnez Yixiao Chen Jiefu Zhang Weile Jia Linfeng Zhang Lin Lin 26 33 0 27 Nov 2019
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation Linfeng Zhang De-Ye Lin Han Wang R. Car E. Weinan 17 328 0 28 Oct 2018