Papers citing 'Molecular Graph Convolutions: Moving Beyond Fingerprints'

Title
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 268 317 0 28 Mar 2018
Image-based deep learning for classification of noise transients in gravitational wave detectors M. Razzano E. Cuoco 89 90 0 27 Mar 2018
Chemi-net: a graph convolutional network for accurate drug property predictionInternational Journal of Molecular Sciences (IJMS), 2018 Ke Liu Xiangyan Sun Lei Jia Jun Ma Haoming Xing Junqiu Wu Hua Gao Yax Sun Florian Boulnois Jie Fan MedIm GNN 192 151 0 16 Mar 2018
PotentialNet for Molecular Property PredictionACS Central Science (ACS Cent. Sci.), 2018 Evan N. Feinberg Debnil Sur Zhenqin Wu B. Husic Huanghao Mai Yang Li Saisai Sun Jianyi Yang Bharath Ramsundar Vijay S. Pande 175 387 0 12 Mar 2018
N-body Networks: a Covariant Hierarchical Neural Network Architecture for Learning Atomic Potentials Risi Kondor AI4CE 181 109 0 05 Mar 2018
Matching Convolutional Neural Networks without Priors about DataData Science Workshop (DS), 2018 Carlos Lassance Jean-Charles Vialatte Vincent Gripon GNN MedIm 74 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 232 95 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 831 1,513 0 12 Feb 2018
Graph Memory Networks for Molecular Activity Prediction Trang Pham T. Tran Svetha Venkatesh GNN 166 30 0 08 Jan 2018
Covariant Compositional Networks For Learning Graphs Risi Kondor H. Son Horace Pan Brandon M. Anderson Shubhendu Trivedi GNN 197 169 0 07 Jan 2018
Unsupervised learning of dynamical and molecular similarity using variance minimization B. Husic Vijay S. Pande DRL 54 4 0 20 Dec 2017
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction Marta M. Stepniewska-Dziubinska P. Zielenkiewicz P. Siedlecki 128 479 0 19 Dec 2017
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 148 96 0 07 Dec 2017
SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Properties Garrett B. Goh Nathan Oken Hodas Charles Siegel Abhinav Vishnu 142 153 0 06 Dec 2017
Few-Shot Learning with Graph Neural Networks Victor Garcia Satorras Joan Bruna GNN 293 1,316 0 10 Nov 2017
How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions? Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas Nathan Baker 116 47 0 05 Oct 2017
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 235 290 0 29 Sep 2017
Representation Learning on Graphs: Methods and Applications William L. Hamilton Rex Ying J. Leskovec GNN 461 2,070 0 17 Sep 2017
A Framework for Generalizing Graph-based Representation Learning Methods Nesreen Ahmed Ryan A. Rossi R. Zhou J. B. Lee Xiangnan Kong Theodore L. Willke Hoda Eldardiry 155 20 0 14 Sep 2017
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network Wengong Jin Connor W. Coley Regina Barzilay Tommi Jaakkola 272 305 0 13 Sep 2017
Action Schema Networks: Generalised Policies with Deep Learning Sam Toyer Felipe W. Trevizan Sylvie Thiébaux Lexing Xie GNN 157 87 0 13 Sep 2017
Graph Convolution: A High-Order and Adaptive Approach Zhenpeng Zhou Xiaocheng Li GNN 186 25 0 29 Jun 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 579 1,243 0 26 Jun 2017
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization Izhar Wallach Abraham Heifets 107 141 0 20 Jun 2017
Surface Networks Ilya Kostrikov Zhongshi Jiang Daniele Panozzo Denis Zorin Joan Bruna 206 105 0 30 May 2017
Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction Youjun Xu Jianfeng Pei L. Lai 128 196 0 16 Apr 2017
Graph Convolutional Encoders for Syntax-aware Neural Machine Translation Jasmijn Bastings Ivan Titov Wilker Aziz Diego Marcheggiani K. Simaán GNN 315 505 0 15 Apr 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 1.2K 8,311 0 04 Apr 2017
Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity Joseph Gomes Bharath Ramsundar Evan N. Feinberg Vijay S. Pande 114 202 0 30 Mar 2017
SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules E. Bjerrum 181 318 0 21 Mar 2017
Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling Diego Marcheggiani Ivan Titov GNN NAI 292 865 0 14 Mar 2017
Axiomatic Attribution for Deep Networks Mukund Sundararajan Ankur Taly Qiqi Yan OOD FAtt 1.1K 6,961 0 04 Mar 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 882 2,145 0 02 Mar 2017
Deep Learning with Dynamic Computation GraphsInternational Conference on Learning Representations (ICLR), 2017 Moshe Looks Marcello Herreshoff DeLesley S. Hutchins Peter Norvig GNN AI4CE 209 134 0 07 Feb 2017
Deep learning and the Schrödinger equation Kyle Mills M. Spanner Isaac Tamblyn 173 145 0 05 Feb 2017
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin H. S. Segler T. Kogej C. Tyrchan M. Waller 191 98 0 05 Jan 2017
Low Data Drug Discovery with One-shot Learning Han Altae-Tran Bharath Ramsundar Aneesh S. Pappu Vijay S. Pande 204 728 0 10 Nov 2016
Gradients of Counterfactuals Mukund Sundararajan Ankur Taly Qiqi Yan FAtt 176 110 0 08 Nov 2016
Automatic chemical design using a data-driven continuous representation of moleculesACS Central Science (ACS Cent. Sci.), 2016 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 518 3,191 0 07 Oct 2016