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Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 439 papers shown

Title
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization Evan N. Feinberg Robert P. Sheridan E. Joshi Vijay S. Pande A. Cheng MedIm 104 17 0 28 Mar 2019
Batched Sparse Matrix Multiplication for Accelerating Graph Convolutional Networks Yusuke Nagasaka Akira Nukada Ryosuke Kojima Satoshi Matsuoka GNN 56 10 0 27 Mar 2019
Tiered Latent Representations and Latent Spaces for Molecular Graphs Daniel T. Chang AI4CE BDL 127 7 0 21 Mar 2019
Equivariant Entity-Relationship Networks Devon R. Graham Junhao Wang Siamak Ravanbakhsh 182 8 0 21 Mar 2019
Interpretable Deep Learning in Drug Discovery Kristina Preuer Günter Klambauer F. Rippmann Sepp Hochreiter Thomas Unterthiner 161 100 0 07 Mar 2019
Relational Pooling for Graph Representations R. Murphy Ninad Kulkarni Vinayak A. Rao Bruno Ribeiro GNN 348 278 0 06 Mar 2019
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials T. Xie A. France-Lanord Yanming Wang Y. Shao-horn Jeffrey C. Grossman AI4CE 140 119 0 18 Feb 2019
Probabilistic Generative Deep Learning for Molecular Design Daniel T. Chang BDL AI4CE 126 7 0 11 Feb 2019
Graph Warp Module: an Auxiliary Module for Boosting the Power of Graph Neural Networks in Molecular Graph Analysis Katsuhiko Ishiguro S. Maeda Masanori Koyama GNN 171 33 0 04 Feb 2019
Deep Learning on Attributed Graphs: A Journey from Graphs to Their Embeddings and Back M. Simonovsky BDL GNN 133 1 0 24 Jan 2019
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules Lixue Cheng Matthew Welborn Anders S. Christensen Thomas F. Miller 222 104 0 10 Jan 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 1.4K 10,024 0 03 Jan 2019
Drug cell line interaction prediction Pengfei Liu 141 126 0 28 Dec 2018
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.6K 6,288 0 20 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 416 1,470 0 11 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 358 251 0 03 Dec 2018
Discovering Molecular Functional Groups Using Graph Convolutional Neural Networks Phillip E. Pope Soheil Kolouri Mohammad Rostami Charles E. Martin Heiko Hoffmann GNN 330 16 0 01 Dec 2018
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry Kevin McCloskey Ankur Taly Federico Monti M. Brenner Lucy J. Colwell 155 91 0 27 Nov 2018
Grammars and reinforcement learning for molecule optimization E. Kraev 98 7 0 27 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule InterpretationChemMedChem (ChemMedChem), 2018 Hyeoncheol Cho I. Choi 297 60 0 24 Nov 2018
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound imagesJournal of Cheminformatics (J Cheminform), 2018 I. Cortés-Ciriano A. Bender MedIm 192 53 0 22 Nov 2018
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural NetworksACS Central Science (ACS Cent. Sci.), 2018 Jennifer N. Wei David Belanger Ryan P. Adams D. Sculley 172 162 0 21 Nov 2018
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction Soumya Sanyal J. Balachandran N. Yadati Abhishek Kumar Padmini Rajagopalan Suchismita Sanyal Partha P. Talukdar 179 54 0 14 Nov 2018
A simple yet effective baseline for non-attributed graph classification Chen Cai Yusu Wang 231 35 0 08 Nov 2018
Deep learning long-range information in undirected graphs with wave networks Matthew K. Matlock Arghya Datta N. Dang Kevin Jiang S. Joshua Swamidass GNN 86 15 0 29 Oct 2018
Predict then Propagate: Graph Neural Networks meet Personalized PageRank Johannes Klicpera Aleksandar Bojchevski Stephan Günnemann GNN 832 1,902 0 14 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 790 8,888 0 01 Oct 2018
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks Clyde Fare Lukas Turcani Edward O. Pyzer-Knapp 80 14 0 17 Sep 2018
IL-Net: Using Expert Knowledge to Guide the Design of Furcated Neural Networks Khushmeen Sakloth Wesley Beckner J. Pfaendtner Garrett B. Goh 73 2 0 13 Sep 2018
Discriminative Learning of Similarity and Group Equivariant Representations Shubhendu Trivedi 112 1 0 30 Aug 2018
SimGNN: A Neural Network Approach to Fast Graph Similarity Computation Yunsheng Bai Haoyang Ding Song Bian Ting-Li Chen Luke Huan Wei Wang GNN 224 372 0 16 Aug 2018
Multimodal Deep Neural Networks using Both Engineered and Learned Representations for Biodegradability Prediction Garrett B. Goh Khushmeen Sakloth Charles Siegel Abhinav Vishnu J. Pfaendtner HAI 127 11 0 13 Aug 2018
Relational dynamic memory networks Trang Pham T. Tran Svetha Venkatesh GNN 177 3 0 10 Aug 2018
PADME: A Deep Learning-based Framework for Drug-Target Interaction Prediction Qingyuan Feng Evgenia V. Dueva Artem Cherkasov Martin Ester 206 96 0 25 Jul 2018
Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks T. Xie Jeffrey C. Grossman AI4CE 151 68 0 09 Jul 2018
Jointly learning relevant subgraph patterns and nonlinear models of their indicators Ryoji Shirakawa Y. Yokoyama F. Okazaki Ichigaku Takigawa 44 0 0 09 Jul 2018
BayesGrad: Explaining Predictions of Graph Convolutional NetworksInternational Conference on Neural Information Processing (ICONIP), 2018 Hirotaka Akita Kosuke Nakago Tomoki Komatsu Yohei Sugawara S. Maeda Yukino Baba H. Kashima FAtt OOD BDL 100 9 0 04 Jul 2018
End-to-End Learning on 3D Protein Structure for Interface PredictionNeural Information Processing Systems (NeurIPS), 2018 Raphael J. L. Townshend Rishi Bedi Patricia Suriana R. Dror 3DV 303 109 0 03 Jul 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 125 34 0 27 Jun 2018
Graph-to-Sequence Learning using Gated Graph Neural Networks Daniel Beck Gholamreza Haffari Trevor Cohn GNN 141 336 0 26 Jun 2018
Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders E. Bjerrum Boris Sattarov BDL 150 155 0 25 Jun 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 171 215 0 24 Jun 2018
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors M. Zaslavskiy S. Jégou Eric W. Tramel G. Wainrib 116 25 0 12 Jun 2018
Representation Learning on Graphs with Jumping Knowledge Networks Keyulu Xu Chengtao Li Yonglong Tian Tomohiro Sonobe Ken-ichi Kawarabayashi Stefanie Jegelka GNN 752 2,219 0 09 Jun 2018
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Peter Bjørn Jørgensen K. Jacobsen Mikkel N. Schmidt 133 85 0 08 Jun 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 665 960 0 07 Jun 2018
Graph Convolutional Neural Networks for Web-Scale Recommender Systems Rex Ying Ruining He Kaifeng Chen Pong Eksombatchai William L. Hamilton J. Leskovec GNN BDL 797 3,869 0 06 Jun 2018
Relational inductive biases, deep learning, and graph networks Peter W. Battaglia Jessica B. Hamrick V. Bapst Alvaro Sanchez-Gonzalez V. Zambaldi ... Pushmeet Kohli M. Botvinick Oriol Vinyals Yujia Li Razvan Pascanu AI4CE NAI 1.2K 3,360 0 04 Jun 2018
Enhancing Drug-Drug Interaction Extraction from Texts by Molecular Structure Information Masaki Asada Makoto Miwa Yutaka Sasaki 95 49 0 15 May 2018
Conditional molecular design with deep generative models Seokho Kang Dong Wang BDL 483 197 0 30 Apr 2018