Graph Neural Networks Accelerated Molecular Dynamics

6 December 2021

Papers citing "Graph Neural Networks Accelerated Molecular Dynamics"

26 / 26 papers shown

Title
Generative Latent Neural PDE Solver using Flow Matching Zijie Li Anthony Y. Zhou Amir Barati Farimani DiffM AI4CE 72 0 0 28 Mar 2025
Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery Shuyi Jia Shitij Govil Manav Ramprasad Victor Fung AI4CE 64 1 0 03 Mar 2025
Machine learning for modelling unstructured grid data in computational physics: a review Sibo Cheng Marc Bocquet Weiping Ding Tobias S. Finn Rui Fu ... Yong Zeng Mingrui Zhang Hao Zhou Kewei Zhu Rossella Arcucci PINN AI4CE 114 0 0 13 Feb 2025
Generalizability of Graph Neural Network Force Fields for Predicting Solid-State Properties Shaswat Mohanty Yifan Wang W. Cai AI4CE 21 0 0 16 Sep 2024
Delayed Bottlenecking: Alleviating Forgetting in Pre-trained Graph Neural Networks Zhe Zhao Pengkun Wang Xu Wang Haibin Wen Xiaolong Xie Zhengyang Zhou Qingfu Zhang Yang Wang AI4CE CLL 20 0 0 23 Apr 2024
Hybrid $^2$ Neural ODE Causal Modeling and an Application to Glycemic Response Bob Junyi Zou Matthew E. Levine D. Zaharieva Ramesh Johari Emily Fox 33 4 0 27 Feb 2024
PGODE: Towards High-quality System Dynamics Modeling Xiao Luo Yiyang Gu Huiyu Jiang Hang Zhou Jinsheng Huang Wei Ju Zhiping Xiao Ming Zhang Yizhou Sun AI4CE 40 6 0 11 Nov 2023
Learning to simulate partially known spatio-temporal dynamics with trainable difference operators Xiang Huang Zhuoyuan Li Hongsheng Liu Zidong Wang Hongye Zhou Bin Dong Bei Hua AI4TS AI4CE 27 1 0 26 Jul 2023
Machine learning for advancing low-temperature plasma modeling and simulation J. Trieschmann Luca Vialetto T. Gergs AI4CE 16 4 0 30 Jun 2023
XGrad: Boosting Gradient-Based Optimizers With Weight Prediction Lei Guan Dongsheng Li Yanqi Shi Jian Meng ODL 28 2 0 26 May 2023
Neural Network Predicts Ion Concentration Profiles under Nanoconfinement Zhonglin Cao Yuyang Wang Cooper Lorsung A. Farimani 16 0 0 10 Apr 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 19 20 0 03 Mar 2023
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes Vaibhav Bihani S. Manchanda Srikanth Sastry Sayan Ranu N. M. A. Krishnan GNN OffRL AI4CE 26 4 0 29 Jan 2023
Evaluating the Transferability of Machine-Learned Force Fields for Material Property Modeling Shaswat Mohanty S. Yoo K. Kang W. Cai 16 2 0 10 Jan 2023
Physics-Guided, Physics-Informed, and Physics-Encoded Neural Networks in Scientific Computing Salah A. Faroughi N. Pawar C. Fernandes Maziar Raissi Subasish Das N. Kalantari S. K. Mahjour PINN AI4CE 27 48 0 14 Nov 2022
Predicting CO $_2$ Absorption in Ionic Liquids with Molecular Descriptors and Explainable Graph Neural Networks Yue-Cheng Jian Yuyang Wang A. Farimani 24 4 0 29 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
Transformer for Partial Differential Equations' Operator Learning Zijie Li Kazem Meidani A. Farimani 42 140 0 26 May 2022
Simulate Time-integrated Coarse-grained Molecular Dynamics with Multi-Scale Graph Networks Xiang Fu T. Xie Nathan J. Rebello B. Olsen Tommi Jaakkola AI4CE 25 13 0 21 Apr 2022
Learning Physics-Consistent Particle Interactions Zhichao Han David S. Kammer Olga Fink 9 7 0 01 Feb 2022
Super-resolution in Molecular Dynamics Trajectory Reconstruction with Bi-Directional Neural Networks Ludwig Winkler Klaus-Robert Muller H. E. Sauceda AI4CE 17 10 0 02 Jan 2022
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 158 246 0 01 May 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 226 503 0 20 Oct 2020
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni de Fabritiis Frank Noé C. Clementi AI4CE 35 158 0 22 Jul 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 100 49 0 27 Feb 2020
Interaction Networks for Learning about Objects, Relations and Physics Peter W. Battaglia Razvan Pascanu Matthew Lai Danilo Jimenez Rezende Koray Kavukcuoglu AI4CE OCL PINN GNN 278 1,400 0 01 Dec 2016