Learning Graph-Level Representation for Drug Discovery

12 September 2017

Papers citing "Learning Graph-Level Representation for Drug Discovery"

20 / 20 papers shown

Title
Tx-LLM: A Large Language Model for Therapeutics Juan Manuel Zambrano Chaves Eric Wang Tao Tu E. D. Vaishnav Byron Lee S. S. Mahdavi Christopher Semturs David Fleet Vivek Natarajan Shekoofeh Azizi LM&MA 31 12 0 10 Jun 2024
KITS: Inductive Spatio-Temporal Kriging with Increment Training Strategy Qianxiong Xu Cheng Long Ziyue Li Sijie Ruan Rui Zhao Zhishuai Li 34 7 0 05 Nov 2023
Tired of Over-smoothing? Stress Graph Drawing Is All You Need! Xue Li Yuanzhi Cheng 19 0 0 19 Nov 2022
A Comparative Study of Graph Neural Networks for Shape Classification in Neuroimaging N. Shehata Wulfie Bain Ben Glocker 35 2 0 29 Oct 2022
Predicting Protein-Ligand Binding Affinity with Equivariant Line Graph Network Yi Yi Xu Wan Kangfei Zhao Ou-Yang Le Pei-Ying Zhao 24 1 0 27 Oct 2022
Graph Data Augmentation for Graph Machine Learning: A Survey Tong Zhao Wei Jin Yozen Liu Yingheng Wang Gang Liu Stephan Günnemann Neil Shah Meng Jiang OOD 30 79 0 17 Feb 2022
Data Augmentation for Deep Graph Learning: A Survey Kaize Ding Zhe Xu Hanghang Tong Huan Liu OOD GNN 27 218 0 16 Feb 2022
OOD-GNN: Out-of-Distribution Generalized Graph Neural Network Haoyang Li Xin Wang Ziwei Zhang Wenwu Zhu OODD OOD 29 97 0 07 Dec 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 36 203 0 08 Oct 2021
Edge but not Least: Cross-View Graph Pooling Xiaowei Zhou Jie Yin Ivor W. Tsang 42 2 0 24 Sep 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Do Transformers Really Perform Bad for Graph Representation? Chengxuan Ying Tianle Cai Shengjie Luo Shuxin Zheng Guolin Ke Di He Yanming Shen Tie-Yan Liu GNN 30 433 0 09 Jun 2021
Robust Optimization as Data Augmentation for Large-scale Graphs Kezhi Kong Ge Li Mucong Ding Zuxuan Wu Chen Zhu Guohao Li Gavin Taylor Tom Goldstein 106 74 0 19 Oct 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 25 142 0 27 Jun 2020
Backdoor Attacks to Graph Neural Networks Zaixi Zhang Jinyuan Jia Binghui Wang Neil Zhenqiang Gong GNN 24 210 0 19 Jun 2020
Subgraph Neural Networks Emily Alsentzer S. G. Finlayson Michelle M. Li Marinka Zitnik GNN 23 134 0 18 Jun 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 30 2,652 0 02 May 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 19 167 0 19 Feb 2020
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment John E. Herr Kun Yao R. McIntyre David W Toth John A. Parkhill 20 63 0 19 Dec 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 214 1,780 0 02 Mar 2017