Molecular Graph Convolutions: Moving Beyond Fingerprints

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Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Kevin McCloskey

Patrick F. Riley

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Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

16 / 16 papers shown

Title
A Generative Framework for Predictive Modeling of Multiple Chronic Conditions Using Graph Variational Autoencoder and Bandit-Optimized Graph Neural Network Julian Carvajal Rico A. Alaeddini Syed Hasib Akhter Faruqui S. Fisher-Hoch J. McCormick 269 0 0 20 Sep 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 122 4 0 26 Jun 2024
Enhancing selectivity using Wasserstein distance based reweighing Pratik Worah OOD 106 0 0 21 Jan 2024
Implicit vs Unfolded Graph Neural Networks Yongyi Yang Tang Liu Yangkun Wang Zengfeng Huang David Wipf 224 15 0 12 Nov 2021
Deep Learning with Dynamic Computation Graphs Moshe Looks Marcello Herreshoff DeLesley S. Hutchins Peter Norvig GNN AI4CE 89 135 0 07 Feb 2017
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin H. S. Segler T. Kogej C. Tyrchan M. Waller 96 97 0 05 Jan 2017
TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems Martín Abadi Ashish Agarwal P. Barham E. Brevdo Zhiwen Chen ... Pete Warden Martin Wattenberg Martin Wicke Yuan Yu Xiaoqiang Zheng 291 11,155 0 14 Mar 2016
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery Izhar Wallach Michael Dzamba Abraham Heifets 89 542 0 10 Oct 2015
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 229 3,356 0 30 Sep 2015
Toxicity Prediction using Deep Learning Thomas Unterthiner Andreas Mayr Günter Klambauer Sepp Hochreiter 95 156 0 04 Mar 2015
Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift Sergey Ioffe Christian Szegedy OOD 469 43,357 0 11 Feb 2015
Massively Multitask Networks for Drug Discovery Bharath Ramsundar S. Kearnes Patrick F. Riley D. Webster D. Konerding Vijay S. Pande 101 473 0 06 Feb 2015
Geodesic convolutional neural networks on Riemannian manifolds Jonathan Masci Davide Boscaini M. Bronstein P. Vandergheynst 72 60 0 26 Jan 2015
Going Deeper with Convolutions Christian Szegedy Wei Liu Yangqing Jia P. Sermanet Scott E. Reed Dragomir Anguelov D. Erhan Vincent Vanhoucke Andrew Rabinovich 496 43,717 0 17 Sep 2014
Multi-task Neural Networks for QSAR Predictions George E. Dahl Navdeep Jaitly Ruslan Salakhutdinov 121 277 0 04 Jun 2014
Spectral Networks and Locally Connected Networks on Graphs Joan Bruna Wojciech Zaremba Arthur Szlam Yann LeCun GNN 235 4,884 0 21 Dec 2013