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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
Dynamically Pruned Message Passing Networks for Large-Scale Knowledge Graph ReasoningInternational Conference on Learning Representations (ICLR), 2019 Xiaoran Xu Wei Feng Yunsheng Jiang Xiaohui Xie Zhiqing Sun Zhihong Deng LRM 275 58 0 25 Sep 2019
Jointly Learning Entity and Relation Representations for Entity AlignmentConference on Empirical Methods in Natural Language Processing (EMNLP), 2019 Yuting Wu Xiao Liu Yansong Feng Zheng Wang Dongyan Zhao 220 174 0 20 Sep 2019
Graph Nets for Partial Charge Prediction Yuanqing Wang Josh Fass Chaya D. Stern Kun Luo J. Chodera GNN 102 17 0 17 Sep 2019
Spatial Graph Convolutional Networks Tomasz Danel Przemysław Spurek Jacek Tabor Marek Śmieja Lukasz Struski Agnieszka Słowik Lukasz Maziarka GNN 187 10 0 11 Sep 2019
Deep Learning for Automated Classification and Characterization of Amorphous MaterialsSoft Matter (SM), 2019 K. Swanson Shubhendu Trivedi Joshua Lequieu Kyle Swanson Risi Kondor 106 42 0 10 Sep 2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine LearningJournal of Chemical Theory and Computation (JCTC), 2019 Lixue Cheng Nikola B. Kovachki Matthew Welborn Thomas F. Miller 297 51 0 04 Sep 2019
DeepHealth: Review and challenges of artificial intelligence in health informatics Gloria Hyunjung Kwak Pan Hui SyDa 168 26 0 01 Sep 2019
Gated Graph Recursive Neural Networks for Molecular Property Prediction Hiroyuki Shindo Yuji Matsumoto GNN 139 16 0 31 Aug 2019
Message Passing Attention Networks for Document UnderstandingAAAI Conference on Artificial Intelligence (AAAI), 2019 Giannis Nikolentzos A. Tixier Michalis Vazirgiannis GNN 169 76 0 17 Aug 2019
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable RecommendationsInternational Conference on Artificial Intelligence and Statistics (AISTATS), 2019 Ksenia Korovina Sailun Xu Kirthevasan Kandasamy Willie Neiswanger Barnabás Póczós J. Schneider Eric Xing 328 137 0 05 Aug 2019
ASNets: Deep Learning for Generalised PlanningJournal of Artificial Intelligence Research (JAIR), 2019 Sam Toyer Felipe W. Trevizan Sylvie Thiébaux Lexing Xie PINN 192 82 0 04 Aug 2019
Expressive Graph Informer Networks Jaak Simm Adam Arany E. Brouwer Yves Moreau GNN 92 2 0 25 Jul 2019
k-hop Graph Neural NetworksNeural Networks (NN), 2019 Giannis Nikolentzos George Dasoulas Michalis Vazirgiannis 185 123 0 13 Jul 2019
What graph neural networks cannot learn: depth vs widthInternational Conference on Learning Representations (ICLR), 2019 Andreas Loukas GNN 215 321 0 06 Jul 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 166 87 0 02 Jul 2019
Molecular activity prediction using graph convolutional deep neural network considering distance on a molecular graph Masahito Ohue Ryota Keisuke Yanagisawa Y. Akiyama GNN 111 4 0 02 Jul 2019
Prediction of Small Molecule Kinase Inhibitors for Chemotherapy Using Deep Learning N. Balachandar Christine Liu Winston Wang 62 2 0 30 Jun 2019
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling PerspectiveAAAI Conference on Artificial Intelligence (AAAI), 2019 Chengqiang Lu Qi Liu Chao Wang Zhenya Huang Peize Lin Lixin He AI4CE 148 204 0 25 Jun 2019
Deep Learning Development Environment in Virtual RealityVirtual Reality (VR), 2019 K. VanHorn Meyer Zinn M. Çobanoğlu 91 13 0 13 Jun 2019
Hierarchical Graph-to-Graph Translation for Molecules Wengong Jin Regina Barzilay Tommi Jaakkola 140 16 0 11 Jun 2019
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical CalculationsMRS Communications (MRS Commun.), 2019 Logan T. Ward Ben Blaiszik Ian Foster R. Assary B. Narayanan L. Curtiss AI4CE 175 40 0 07 Jun 2019
Learning Representations of Graph Data -- A Survey Mital Kinderkhedia GNN 152 13 0 07 Jun 2019
Probabilistic hypergraph grammars for efficient molecular optimization E. Kraev Mark Harley 71 1 0 05 Jun 2019
Self-Attentional Models for Lattice InputsAnnual Meeting of the Association for Computational Linguistics (ACL), 2019 Matthias Sperber Graham Neubig Ngoc-Quan Pham A. Waibel 154 44 0 04 Jun 2019
Factor Graph Neural Network Zhen Zhang Fan Wu Wee Sun Lee GNN 115 18 0 03 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of moleculesNeural Information Processing Systems (NeurIPS), 2019 Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 388 249 0 02 Jun 2019
Explainability Techniques for Graph Convolutional NetworksInternational Conference on Machine Learning (ICML), 2019 Federico Baldassarre Hossein Azizpour GNN FAtt 266 307 0 31 May 2019
Discriminative structural graph classification Younjoo Seo Andreas Loukas Nathanael Perraudin 143 19 0 31 May 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 139 39 0 30 May 2019
Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph KernelsNeural Information Processing Systems (NeurIPS), 2019 S. Du Kangcheng Hou Barnabás Póczós Ruslan Salakhutdinov Ruosong Wang Keyulu Xu 304 297 0 30 May 2019
Neural Consciousness Flow Xiaoran Xu Wei Feng Zhiqing Sun Zhihong Deng GNN AI4CE 160 2 0 30 May 2019
Path-Augmented Graph Transformer Network Benson Chen Regina Barzilay Tommi Jaakkola ViT GNN 151 61 0 29 May 2019
Leveraging binding-site structure for drug discovery with point-cloud methods Vincent Mallet Carlos Oliver N. Moitessier J. Waldispühl 121 7 0 28 May 2019
LatentGNN: Learning Efficient Non-local Relations for Visual RecognitionInternational Conference on Machine Learning (ICML), 2019 Songyang Zhang Shipeng Yan Xuming He GNN 168 85 0 28 May 2019
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling Emmanuel Noutahi Dominique Beaini Julien Horwood Sébastien Giguère Prudencio Tossou AI4CE 348 40 0 28 May 2019
Incidence Networks for Geometric Deep LearningInternational Conference on Machine Learning (ICML), 2019 Marjan Albooyeh Daniele Bertolini Siamak Ravanbakhsh GNN 118 27 0 27 May 2019
Graph Filtration LearningInternational Conference on Machine Learning (ICML), 2019 Christoph Hofer Florian Graf Bastian Rieck Marc Niethammer Roland Kwitt 208 118 0 27 May 2019
Demand Forecasting from Spatiotemporal Data with Graph Networks and Temporal-Guided Embedding Doyup Lee Suehun Jung Yeongjae Cheon Dongil Kim Seungil You AI4TS 131 6 0 26 May 2019
Power up! Robust Graph Convolutional Network via Graph PoweringAAAI Conference on Artificial Intelligence (AAAI), 2019 Ming Jin Heng Chang Wenwu Zhu Somayeh Sojoudi AAML GNN 257 28 0 24 May 2019
MR-GNN: Multi-Resolution and Dual Graph Neural Network for Predicting Structured Entity InteractionsInternational Joint Conference on Artificial Intelligence (IJCAI), 2019 Nuo Xu Peijie Wang Long Chen Jing Tao Junzhou Zhao GNN 127 113 0 23 May 2019
Function Space Pooling For Graph Convolutional NetworksInternational Cross-Domain Conference on Machine Learning and Knowledge Extraction (CD-MAKE), 2019 P. Corcoran GNN 253 3 0 15 May 2019
Graph Attribute Aggregation Network with Progressive Margin Folding Penghui Sun J. Qu Xiaoqing Lyu Haibin Ling Zhi Tang GNN 104 3 0 14 May 2019
Graph Kernels: A SurveyJournal of Artificial Intelligence Research (JAIR), 2019 Giannis Nikolentzos Giannis Siglidis Michalis Vazirgiannis 274 144 0 27 Apr 2019
Learning Actor Relation Graphs for Group Activity Recognition Jianchao Wu Limin Wang Li Wang Jie Guo Gangshan Wu 118 270 0 23 Apr 2019
Neural Message Passing for Multi-Label Classification Jack Lanchantin Arshdeep Sekhon Yanjun Qi 130 40 0 17 Apr 2019
Relational Graph Attention Networks Dan Busbridge Dane Sherburn Pietro Cavallo Nils Y. Hammerla GNN 102 214 0 11 Apr 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 324 1,496 0 02 Apr 2019
Unsupervised Inductive Graph-Level Representation Learning via Graph-Graph Proximity Yunsheng Bai Haoyang Ding Yang Qiao Agustin Marinovic Ken Gu Tingting Chen Luke Huan Wei Wang 297 10 0 01 Apr 2019
ImageGCN: Multi-Relational Image Graph Convolutional Networks for Disease Identification with Chest X-rays Chengsheng Mao Liang Yao Yuan Luo MedIm GNN 182 74 0 31 Mar 2019
Molecular geometry prediction using a deep generative graph neural network Elman Mansimov Omar Mahmood Seokho Kang Dong Wang 355 197 0 31 Mar 2019