GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction

24 September 2021

Papers citing "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction"

23 / 23 papers shown

Title
Structure-preserving contrastive learning for spatial time series Yiru Jiao Sander van Cranenburgh Simeon C. Calvert H. Lint AI4TS 146 0 0 10 Feb 2025
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules Shikun Feng Yuyan Ni Yan Lu Zhi-Ming Ma Wei-Ying Ma Yanyan Lan 83 6 0 14 Oct 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 105 4 0 26 Jun 2024
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 92 299 0 26 Jul 2021
Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity Shuangli Li Jingbo Zhou Tong Xu Liang Huang Fan Wang Haoyi Xiong Weili Huang Dejing Dou Hui Xiong MLAU 153 168 0 21 Jul 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 88 47 0 19 Jul 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 Wu Haifeng Wang AI4CE 58 450 0 11 Jun 2021
Graph Contrastive Learning Automated Yuning You Tianlong Chen Yang Shen Zhangyang Wang 81 476 0 10 Jun 2021
MoCL: Data-driven Molecular Fingerprint via Knowledge-aware Contrastive Learning from Molecular Graph Mengying Sun Jing Xing Huijun Wang Bin Chen Jiayu Zhou 125 118 0 05 Jun 2021
Self-supervised Heterogeneous Graph Neural Network with Co-contrastive Learning Xiao Wang Nian Liu Hui-jun Han C. Shi SSL 65 388 0 19 May 2021
Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction Jingbo Zhou Shuangli Li Liang Huang Haoyi Xiong Fan Wang Tong Xu Hui Xiong Dejing Dou GNN 45 12 0 17 Dec 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 58 63 0 26 Sep 2020
GCC: Graph Contrastive Coding for Graph Neural Network Pre-Training J. Qiu Qibin Chen Yuxiao Dong Jing Zhang Hongxia Yang Ming Ding Kuansan Wang Jie Tang SSL 222 956 0 17 Jun 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 122 875 0 06 Mar 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 78 170 0 19 Feb 2020
InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization Fan-Yun Sun Jordan Hoffmann Vikas Verma Jian Tang SSL 145 862 0 31 Jul 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 104 1,317 0 02 Apr 2019
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 775 8,533 0 03 Jan 2019
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,455 0 04 Apr 2017
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 335 1,827 0 02 Mar 2017
Deep Learning for Computational Chemistry Garrett B. Goh Nathan Oken Hodas Abhinav Vishnu AI4CE 73 679 0 17 Jan 2017
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 808 3,287 0 24 Nov 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,352 0 30 Sep 2015