v1v2 (latest)

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"

25 / 125 papers shown

Title
Automated discovery of a robust interatomic potential for aluminum Justin S. Smith B. Nebgen N. Mathew Jie Chen Nicholas Lubbers ... S. Tretiak H. Nam T. Germann S. Fensin K. Barros 46 83 0 10 Mar 2020
Integrating Scientific Knowledge with Machine Learning for Engineering and Environmental Systems J. Willard X. Jia Shaoming Xu M. Steinbach Vipin Kumar AI4CE 158 415 0 10 Mar 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 199 49 0 27 Feb 2020
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics Julia Westermayr M. Gastegger P. Marquetand AI4CE 73 131 0 17 Feb 2020
Deep Fictitious Play for Finding Markovian Nash Equilibrium in Multi-Agent Games Jiequn Han Ruimeng Hu 63 45 0 04 Dec 2019
TeaNet: universal neural network interatomic potential inspired by iterative electronic relaxations So Takamoto S. Izumi Ju Li GNN 65 80 0 02 Dec 2019
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 78 33 0 27 Nov 2019
Neural Canonical Transformation with Symplectic Flows Shuo-Hui Li Chen Dong Linfeng Zhang Lei Wang DRL 119 28 0 30 Sep 2019
PowerNet: Efficient Representations of Polynomials and Smooth Functions by Deep Neural Networks with Rectified Power Units Bo Li Shanshan Tang Haijun Yu 49 20 0 09 Sep 2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning Lixue Cheng Nikola B. Kovachki Matthew Welborn Thomas F. Miller 82 45 0 04 Sep 2019
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 144 426 0 06 Jun 2019
A type of generalization error induced by initialization in deep neural networks Yaoyu Zhang Zhi-Qin John Xu Yaoyu Zhang Zheng Ma 128 51 0 19 May 2019
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems J. Mailoa M. Kornbluth Simon L. Batzner G. Samsonidze Stephen T Lam Chris Ablitt N. Molinari Boris Kozinsky 87 54 0 07 May 2019
Fast, accurate, and transferable many-body interatomic potentials by symbolic regression Alberto Hernandez Adarsh Balasubramanian Fenglin Yuan Simon Mason Tim Mueller 86 70 0 01 Apr 2019
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials T. Xie A. France-Lanord Yanming Wang Y. Shao-horn Jeffrey C. Grossman AI4CE 75 111 0 18 Feb 2019
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules Lixue Cheng Matthew Welborn Anders S. Christensen Thomas F. Miller 82 95 0 10 Jan 2019
Machine Learning of coarse-grained Molecular Dynamics Force Fields Jiang Wang Simon Olsson C. Wehmeyer Adria Pérez Nicholas E. Charron Gianni De Fabritiis Frank Noe C. Clementi AI4CE 86 407 0 04 Dec 2018
PDE-Net 2.0: Learning PDEs from Data with A Numeric-Symbolic Hybrid Deep Network Zichao Long Yiping Lu Bin Dong AI4CE 93 554 0 30 Nov 2018
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 55 20 0 31 Oct 2018
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation Linfeng Zhang De-Ye Lin Han Wang R. Car E. Weinan 77 340 0 28 Oct 2018
Monge-Ampère Flow for Generative Modeling Linfeng Zhang E. Weinan Lei Wang DRL 97 63 0 26 Sep 2018
N-body Networks: a Covariant Hierarchical Neural Network Architecture for Learning Atomic Potentials Risi Kondor AI4CE 95 108 0 05 Mar 2018
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Han Wang Linfeng Zhang Jiequn Han E. Weinan AI4CE 92 1,274 0 11 Dec 2017
Reinforced dynamics for enhanced sampling in large atomic and molecular systems Linfeng Zhang Han Wang E. Weinan AI4CE 62 73 0 10 Dec 2017
The Deep Ritz method: A deep learning-based numerical algorithm for solving variational problems E. Weinan Ting Yu 135 1,400 0 30 Sep 2017