Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties

26 September 2020

George Karypis

Papers citing "Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties"

30 / 30 papers shown

Title
Knowledge-enhanced Relation Graph and Task Sampling for Few-shot Molecular Property Prediction Zeyu Wang Tianyi Jiang Yao Lu Xiaoze Bao Shanqing Yu Bin Wei Qi Xuan 35 1 0 24 May 2024
Representing Molecules as Random Walks Over Interpretable Grammars Michael Sun Minghao Guo Weize Yuan Veronika Thost C. Owens ... Hassan Mohiuddin Benjamin J Pedretti Zachary P Smith Jie Chen Wojciech Matusik 35 2 0 13 Mar 2024
Integration Of Evolutionary Automated Machine Learning With Structural Sensitivity Analysis For Composite Pipelines Nikolay O. Nikitin Maiia Pinchuk Valerii Pokrovskii Peter Shevchenko Andrey Getmanov Yaroslav Aksenkin I. Revin Andrey Stebenkov Ekaterina Poslavskaya Anna V. Kaluzhnaya 26 0 0 22 Dec 2023
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems Shuo-feng Zhang Yang Liu Lei Xie AI4CE GNN PINN 29 10 0 19 Nov 2023
Graph Neural Networks with a Distribution of Parametrized Graphs See Hian Lee Feng Ji Kelin Xia Wee Peng Tay 39 0 0 25 Oct 2023
Fast Graph Condensation with Structure-based Neural Tangent Kernel Lin Wang Wenqi Fan Jiatong Li Yao Ma Qing Li DD 26 26 0 17 Oct 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 23 7 0 28 Sep 2023
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties S. Shermukhamedov Dilorom Mamurjonova Michael Probst 20 3 0 17 Sep 2023
Factor Graph Neural Networks Zhen Zhang Mohammed Haroon Dupty Fan Wu Javen Qinfeng Shi Fan Wu AI4CE 30 39 0 02 Aug 2023
Multi-Task Learning with Loop Specific Attention for CDR Structure Prediction Eleni Giovanoudi Dimitrios Rafailidis 11 1 0 22 Jun 2023
Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability J. Parkinson Wen Wang BDL 11 8 0 07 Feb 2023
Molecular Geometry-aware Transformer for accurate 3D Atomic System modeling Zheng Yuan Yaoyun Zhang Chuanqi Tan Wei Wang Feiran Huang Songfang Huang AI4CE ViT 24 6 0 02 Feb 2023
Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space Ayana Ghosh Sergei V. Kalinin M. Ziatdinov 17 8 0 06 Jan 2023
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 30 7 0 14 Oct 2022
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions Lihang Liu Donglong He Xiaomin Fang Shanzhuo Zhang Fan Wang Jingzhou He Hua-Hong Wu 19 3 0 11 Aug 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
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 54 67 0 14 Jul 2022
Graph-based Molecular Representation Learning Zhichun Guo Kehan Guo B. Nan Yijun Tian Roshni G. Iyer ... Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang Nitesh V. Chawla AI4CE 20 60 0 08 Jul 2022
Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes Shuo-feng Zhang Yang Liu Lei Xie GNN AI4CE 17 12 0 06 Jun 2022
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 13 17 0 31 May 2022
Supervised Contrastive Learning with Structure Inference for Graph Classification Hao Jia Junzhong Ji Minglong Lei 6 11 0 15 Mar 2022
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction Shuangli Li Jingbo Zhou Tong Bill Xu Dejing Dou Hui Xiong AI4CE 28 118 0 24 Sep 2021
HeMI: Multi-view Embedding in Heterogeneous Graphs Costas Mavromatis George Karypis 19 3 0 14 Sep 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
Position-based Hash Embeddings For Scaling Graph Neural Networks Maria Kalantzi George Karypis GNN 16 4 0 31 Aug 2021
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science Mufei Li Jinjing Zhou Jiajing Hu Wenxuan Fan Yangkang Zhang Yaxin Gu George Karypis GNN AI4CE 25 157 0 27 Jun 2021
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction Xiaomin Fang Lihang Liu Jieqiong Lei Donglong He Shanzhuo Zhang Jingbo Zhou Fan Wang Hua-Hong Wu Haifeng Wang AI4CE 11 430 0 11 Jun 2021
A Universal Framework for Featurization of Atomistic Systems Xiangyun Lei A. Medford AI4CE 15 19 0 04 Feb 2021
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Shuo-feng Zhang Yang Liu Lei Xie GNN 16 60 0 15 Nov 2020
Deep Graph Library: A Graph-Centric, Highly-Performant Package for Graph Neural Networks Minjie Wang Da Zheng Zihao Ye Quan Gan Mufei Li ... J. Zhao Haotong Zhang Alex Smola Jinyang Li Zheng-Wei Zhang AI4CE GNN 194 745 0 03 Sep 2019