Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 428 papers shown

Title
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 150 8,350 0 03 Jan 2019
Drug cell line interaction prediction Pengfei Liu 15 114 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 28 5,397 0 20 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 24 1,319 0 11 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 25 224 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 20 14 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 22 85 0 27 Nov 2018
Grammars and reinforcement learning for molecule optimization E. Kraev 12 6 0 27 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 14 55 0 24 Nov 2018
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images I. Cortés-Ciriano A. Bender MedIm 22 51 0 22 Nov 2018
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural Networks Jennifer N. Wei David Belanger Ryan P. Adams D. Sculley 11 141 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 11 48 0 14 Nov 2018
A simple yet effective baseline for non-attributed graph classification Chen Cai Yusu Wang 6 32 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 20 15 0 29 Oct 2018
Predict then Propagate: Graph Neural Networks meet Personalized PageRank Johannes Klicpera Aleksandar Bojchevski Stephan Günnemann GNN 74 1,650 0 14 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 11 7,437 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 14 13 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 14 2 0 13 Sep 2018
Discriminative Learning of Similarity and Group Equivariant Representations Shubhendu Trivedi 8 1 0 30 Aug 2018
SimGNN: A Neural Network Approach to Fast Graph Similarity Computation Yunsheng Bai Haoyang Ding Song Bian Ting-Li Chen Yizhou Sun Wei Wang GNN 11 313 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 18 11 0 13 Aug 2018
Relational dynamic memory networks Trang Pham T. Tran Svetha Venkatesh GNN 19 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 11 82 0 25 Jul 2018
Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks T. Xie Jeffrey C. Grossman AI4CE 6 63 0 09 Jul 2018
Jointly learning relevant subgraph patterns and nonlinear models of their indicators Ryoji Shirakawa Y. Yokoyama F. Okazaki Ichigaku Takigawa 16 0 0 09 Jul 2018
BayesGrad: Explaining Predictions of Graph Convolutional Networks Hirotaka Akita Kosuke Nakago Tomoki Komatsu Yohei Sugawara S. Maeda Yukino Baba H. Kashima FAtt OOD BDL 11 8 0 04 Jul 2018
End-to-End Learning on 3D Protein Structure for Interface Prediction Raphael J. L. Townshend Rishi Bedi Patricia Suriana R. Dror 3DV 6 100 0 03 Jul 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 17 31 0 27 Jun 2018
Graph-to-Sequence Learning using Gated Graph Neural Networks Daniel Beck Gholamreza Haffari Trevor Cohn GNN 8 319 0 26 Jun 2018
Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders E. Bjerrum Boris Sattarov BDL 6 147 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 6 191 0 24 Jun 2018
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors M. Zaslavskiy S. Jégou Eric W. Tramel G. Wainrib 15 23 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 249 1,944 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 19 82 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 200 885 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 58 3,477 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 79 3,077 0 04 Jun 2018
Enhancing Drug-Drug Interaction Extraction from Texts by Molecular Structure Information Masaki Asada Makoto Miwa Yutaka Sasaki 6 44 0 15 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 152 183 0 30 Apr 2018
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 16 296 0 28 Mar 2018
Image-based deep learning for classification of noise transients in gravitational wave detectors M. Razzano E. Cuoco 11 84 0 27 Mar 2018
Chemi-net: a graph convolutional network for accurate drug property prediction Ke Liu Xiangyan Sun Lei Jia Jun Ma Haoming Xing Junqiu Wu Hua Gao Yax Sun Florian Boulnois Jie Fan MedIm GNN 9 139 0 16 Mar 2018
PotentialNet for Molecular Property Prediction Evan N. Feinberg Debnil Sur Zhenqin Wu B. Husic Huanghao Mai Yang Li Saisai Sun Jianyi Yang Bharath Ramsundar Vijay S. Pande 16 357 0 12 Mar 2018
N-body Networks: a Covariant Hierarchical Neural Network Architecture for Learning Atomic Potentials Risi Kondor AI4CE 22 106 0 05 Mar 2018
Matching Convolutional Neural Networks without Priors about Data Carlos Lassance Jean-Charles Vialatte Vincent Gripon GNN MedIm 25 6 0 27 Feb 2018
Edge Attention-based Multi-Relational Graph Convolutional Networks Chao Shang Qinqing Liu Ko-Shin Chen Jiangwen Sun Jin Lu Jinfeng Yi J. Bi GNN 19 93 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 221 1,337 0 12 Feb 2018
Graph Memory Networks for Molecular Activity Prediction Trang Pham T. Tran Svetha Venkatesh GNN 21 30 0 08 Jan 2018
Covariant Compositional Networks For Learning Graphs Risi Kondor H. Son Horace Pan Brandon M. Anderson Shubhendu Trivedi GNN 30 164 0 07 Jan 2018
Unsupervised learning of dynamical and molecular similarity using variance minimization B. Husic Vijay S. Pande DRL 20 4 0 20 Dec 2017