Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for
Molecular Structures

Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures

15 November 2020

Shuo-feng Zhang

Lei Xie

Papers citing "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"

17 / 17 papers shown

Title
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 32 0 0 09 Apr 2025
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights Jingjing Hu D. Guo Zhan Si Deguang Liu Yunfeng Diao J. Zhang Jinxing Zhou Meng Wang Mamba 98 1 0 21 Dec 2024
Optimizing Backward Policies in GFlowNets via Trajectory Likelihood Maximization Timofei Gritsaev Nikita Morozov S. Samsonov D. Tiapkin 16 0 0 20 Oct 2024
Adaptive teachers for amortized samplers Minsu Kim Sanghyeok Choi Taeyoung Yun Emmanuel Bengio Leo Feng Jarrid Rector-Brooks Sungsoo Ahn Jinkyoo Park Nikolay Malkin Yoshua Bengio 137 2 0 02 Oct 2024
PUFFIN: A Path-Unifying Feed-Forward Interfaced Network for Vapor Pressure Prediction Vinícius V. Santana C. Rebello Luana P. Queiroz A. M. Ribeiro Nadia Shardt Idelfonso B. R. Nogueira 22 6 0 06 Jul 2023
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry Hatem Helal J. Firoz Jenna A. Bilbrey M. M. Krell Tom Murray Ang Li S. Xantheas Sutanay Choudhury GNN 31 5 0 25 Nov 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 31 19 0 15 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 39 370 0 05 Aug 2022
Graph Neural Networks Designed for Different Graph Types: A Survey J. M. Thomas Alice Moallemy-Oureh Silvia Beddar-Wiesing Clara Holzhuter 23 29 0 06 Apr 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 31 65 0 06 Apr 2022
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 14 54 0 04 Oct 2021
Heterogeneous relational message passing networks for molecular dynamics simulations Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang-Yu Hsieh B. Gu W. Duan 11 25 0 02 Sep 2021
TabGNN: Multiplex Graph Neural Network for Tabular Data Prediction Xiawei Guo Yuhan Quan Huan Zhao Quanming Yao Yong Li Wei-Wei Tu 17 27 0 20 Aug 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 27 286 0 26 Jul 2021
A Universal Framework for Featurization of Atomistic Systems Xiangyun Lei A. Medford AI4CE 13 19 0 04 Feb 2021
SPAGAN: Shortest Path Graph Attention Network Yiding Yang Xinchao Wang Mingli Song Junsong Yuan Dacheng Tao GNN 136 96 0 10 Jan 2021
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 166 1,775 0 02 Mar 2017