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Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics

30 July 2017

Papers citing "Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics"

50 / 125 papers shown

Title
chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations Paul Fuchs Weilong Chen Stephan Thaler Julija Zavadlav 73 0 0 04 Jun 2025
DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials K. Han Bowen Deng Amir Barati Farimani Gerbrand Ceder 38 1 0 28 May 2025
Cross-functional transferability in universal machine learning interatomic potentials Xu Huang B. Deng Peichen Zhong Aaron D. Kaplan Kristin A. Persson Gerbrand Ceder 73 1 0 07 Apr 2025
CrySPAI: A new Crystal Structure Prediction Software Based on Artificial Intelligence Zongguo Wang Ziyi Chen Yang Yuan Yangang Wang 70 0 0 28 Jan 2025
Learning local equivariant representations for quantum operators Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 216 5 0 28 Jan 2025
Physics-informed neural networks viewpoint for solving the Dyson-Schwinger equations of quantum electrodynamics Rodrigo Carmo Terin PINN 91 1 0 04 Nov 2024
Neural Network Matrix Product Operator: A Multi-Dimensionally Integrable Machine Learning Potential Kentaro Hino Yuki Kurashige 190 0 0 31 Oct 2024
NeuralMAG: Fast and Generalizable Micromagnetic Simulation with Deep Neural Nets Yunqi Cai Jiangnan Li Dong Wang OOD AI4CE 61 0 0 19 Oct 2024
KALE-LM: Unleash The Power Of AI For Science Via Knowledge And Logic Enhanced Large Model Weichen Dai Yezeng Chen Zijie Dai Zhijie Huang Yang Liu ... Chengli Zhong Xinhe Li Zeyu Wang Zhuoying Feng Yi Zhou 128 0 0 27 Sep 2024
NeuralSCF: Neural network self-consistent fields for density functional theory Feitong Song Ji Feng 70 1 0 22 Jun 2024
Polynomial-Augmented Neural Networks (PANNs) with Weak Orthogonality Constraints for Enhanced Function and PDE Approximation Madison Cooley Shandian Zhe Robert M. Kirby Varun Shankar 207 1 0 04 Jun 2024
EL-MLFFs: Ensemble Learning of Machine Leaning Force Fields Bangchen Yin Yue Yin Yuda W. Tang Hai Xiao 41 0 0 26 Mar 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 84 0 0 24 Feb 2024
A Comprehensive Survey on Artificial Intelligence for Complex Network: Potential, Methodology and Application Jingtao Ding Chang Liu Y. Zheng Yunke Zhang Zihan Yu ... Hongyi Chen J. Piao Huandong Wang Jiazhen Liu Yong Li AI4CE 85 12 0 23 Feb 2024
Mitigating distribution shift in machine learning-augmented hybrid simulation Jiaxi Zhao Qianxiao Li 70 4 0 17 Jan 2024
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments Viktor Zaverkin Julia Netz Fabian Zills Andreas Köhn Johannes Kastner AI4CE 49 18 0 03 Dec 2023
Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water Viktor Zaverkin David Holzmüller Robin Schuldt Johannes Kastner 68 18 0 03 Dec 2023
Active learning of effective Hamiltonian for super-large-scale atomic structures Xin-Dong Ma Hongying Chen Ri He Zhanbo Yu S. Prokhorenko ... Zhicheng Zhong Jorge Iniguez L. Bellaiche Di Wu Yurong Yang 14 7 0 18 Jul 2023
Completeness of Atomic Structure Representations M. J. Willatt Sergey Pozdnyakov Christoph Ortner Michele Ceriotti 79 13 0 28 Feb 2023
INO: Invariant Neural Operators for Learning Complex Physical Systems with Momentum Conservation Ning Liu Yue Yu Huaiqian You Neeraj Tatikola AI4CE 79 25 0 29 Dec 2022
MC-Nonlocal-PINNs: handling nonlocal operators in PINNs via Monte Carlo sampling Xiaodong Feng Yue Qian W. Shen 64 3 0 26 Dec 2022
Knowledge-augmented Deep Learning and Its Applications: A Survey Zijun Cui Tian Gao Kartik Talamadupula Qiang Ji 114 20 0 30 Nov 2022
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 70 9 0 29 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 83 4 0 24 Nov 2022
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 66 49 0 17 Nov 2022
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties Zeren Shui Daniel S. Karls Mingjian Wen Ilia Nikiforov E. Tadmor George Karypis 74 8 0 14 Oct 2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu Zhenghao Wu Wujie Wang T. Xie S. Keten Rafael Gómez-Bombarelli Tommi Jaakkola 103 146 0 13 Oct 2022
Improving Molecular Pretraining with Complementary Featurizations Yanqiao Zhu Dingshuo Chen Yuanqi Du Yingze Wang Qiang Liu Shu Wu AI4CE 70 7 0 29 Sep 2022
Deep Variational Free Energy Approach to Dense Hydrogen H.-j. Xie Ziqun Li Han Wang Linfeng Zhang Lei Wang 92 9 0 13 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 160 29 0 12 Sep 2022
Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores Chenru Duan Aditya Nandy Gianmarco G. Terrones D. Kastner Heather J. Kulik 78 13 0 10 Aug 2022
Multiscale Neural Operator: Learning Fast and Grid-independent PDE Solvers Björn Lütjens Catherine H. Crawford C. Watson C. Hill Dava Newman AI4CE 52 10 0 23 Jul 2022
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery Chenru Duan Aditya Nandy Ralf Meyer N. Arunachalam Heather J. Kulik 138 15 0 21 Jul 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 197 246 0 23 Jun 2022
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials Wenfei Li Q. Ou Yixiao Chen Yunlv Cao Renxi Liu ... Chun Cai Xifan Wu Han Wang Mohan Chen Linfeng Zhang 27 9 0 21 Jun 2022
Symbolic Regression in Materials Science: Discovering Interatomic Potentials from Data Bogdan Burlacu M. Kommenda G. Kronberger Stephan M. Winkler M. Affenzeller 34 4 0 13 Jun 2022
Contrastive Learning of Coarse-Grained Force Fields Xinqiang Ding Bin W. Zhang 67 21 0 22 May 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space Lixue Cheng Jiace Sun Thomas F. Miller 48 13 0 21 Apr 2022
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations Fang Wu Stan Z. Li DiffM 62 33 0 19 Apr 2022
Machine learning predictions for local electronic properties of disordered correlated electron systems Yi-Hsuan Liu Sheng Zhang Puhan Zhang Ting-Kuo Lee Gia-Wei Chern 41 8 0 12 Apr 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 123 470 0 11 Apr 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 69 5 0 30 Mar 2022
Qualitative neural network approximation over R and C: Elementary proofs for analytic and polynomial activation Josiah Park Stephan Wojtowytsch 63 1 0 25 Mar 2022
Learning Deep Implicit Fourier Neural Operators (IFNOs) with Applications to Heterogeneous Material Modeling Huaiqian You Quinn Zhang Colton J. Ross Chung-Hao Lee Yue Yu AI4CE 102 107 0 15 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 172 525 0 06 Mar 2022
Spin-Dependent Graph Neural Network Potential for Magnetic Materials Hongyu Yu Yang Zhong Liangliang Hong Changsong Xu W. Ren X. Gong Hongjun Xiang 78 16 0 06 Mar 2022
Interfacing Finite Elements with Deep Neural Operators for Fast Multiscale Modeling of Mechanics Problems Minglang Yin Enrui Zhang Yue Yu George Karniadakis AI4CE 120 102 0 25 Feb 2022
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning -- Quo Vadis? Markus Meuwly AI4CE 30 0 0 11 Jan 2022
Descriptors for Machine Learning Model of Generalized Force Field in Condensed Matter Systems Puhan Zhang Sheng Zhang Gia-Wei Chern AI4CE 43 11 0 03 Jan 2022
Solving time dependent Fokker-Planck equations via temporal normalizing flow Xiaodong Feng Li Zeng Tao Zhou AI4CE 88 25 0 28 Dec 2021