An open unified deep graph learning framework for discovering drug leads

6 December 2022

Papers citing "An open unified deep graph learning framework for discovering drug leads"

21 / 21 papers shown

Title
Synergy and Symmetry in Deep Learning: Interactions between the Data, Model, and Inference Algorithm Lechao Xiao Jeffrey Pennington 56 10 0 11 Jul 2022
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min Srinivasan Parthasarathy Xia Ning 44 67 0 08 Dec 2020
Optimizing Molecules using Efficient Queries from Property Evaluations Samuel C. Hoffman Vijil Chenthamarakshan Kahini Wadhawan Pin-Yu Chen Payel Das 64 70 0 03 Nov 2020
Metric-Learning-Assisted Domain Adaptation Yueming Yin Zhen Yang Haifeng Hu Xiaofu Wu OOD 26 11 0 23 Apr 2020
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu Cao Xiao Jimeng Sun 94 65 0 23 Nov 2019
Graph Residual Flow for Molecular Graph Generation Shion Honda Hirotaka Akita Katsuhiko Ishiguro Toshiki Nakanishi Kenta Oono 50 42 0 30 Sep 2019
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 86 1,377 0 29 May 2019
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs Kaushalya Madhawa Katushiko Ishiguro Kosuke Nakago Motoki Abe BDL 96 190 0 28 May 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 175 7,554 0 01 Oct 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 136 659 0 08 Mar 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 77 325 0 24 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 296 1,358 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 89 842 0 09 Feb 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 345 19,991 0 30 Oct 2017
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 487 129,831 0 12 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 300 7,388 0 04 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 66 838 0 06 Mar 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 127 2,911 0 07 Oct 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 485 28,901 0 09 Sep 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 113 1,446 0 02 Mar 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 154 3,337 0 30 Sep 2015