Convolutional Networks on Graphs for Learning Molecular Fingerprints

Convolutional Networks on Graphs for Learning Molecular Fingerprints

30 September 2015

J. Aguilera-Iparraguirre

Rafael Gómez-Bombarelli

Timothy D. Hirzel

Alán Aspuru-Guzik

Papers citing "Convolutional Networks on Graphs for Learning Molecular Fingerprints"

17 / 617 papers shown

Title
Deep Sets Manzil Zaheer Satwik Kottur Siamak Ravanbakhsh Barnabás Póczós Ruslan Salakhutdinov Alex Smola 104 2,427 0 10 Mar 2017
Robust Spatial Filtering with Graph Convolutional Neural Networks F. Such Shagan Sah Miguel Domínguez Suhas Pillai Chao Zhang A. Michael N. Cahill R. Ptucha GNN 37 140 0 02 Mar 2017
A Unifying View of Explicit and Implicit Feature Maps of Graph Kernels Nils M. Kriege Marion Neumann Christopher Morris Kristian Kersting Petra Mutzel 39 22 0 02 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 260 1,789 0 02 Mar 2017
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin H. S. Segler T. Kogej C. Tyrchan M. Waller 30 96 0 05 Jan 2017
The More You Know: Using Knowledge Graphs for Image Classification Kenneth Marino Ruslan Salakhutdinov Abhinav Gupta GNN OCL 41 345 0 14 Dec 2016
SyncSpecCNN: Synchronized Spectral CNN for 3D Shape Segmentation L. Yi Hao Su Xingwen Guo Leonidas J. Guibas GNN 3DPC 41 466 0 02 Dec 2016
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 264 3,246 0 24 Nov 2016
Low Data Drug Discovery with One-shot Learning Han Altae-Tran Bharath Ramsundar Aneesh S. Pappu Vijay S. Pande 46 678 0 10 Nov 2016
Learning Deep Architectures for Interaction Prediction in Structure-based Virtual Screening Adam Gonczarek Jakub M. Tomczak Szymon Zareba J. Kaczmar P. Dabrowski Michał J. Walczak 32 68 0 23 Oct 2016
Automatic chemical design using a data-driven continuous representation of molecules 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 79 2,891 0 07 Oct 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 86 28,649 0 09 Sep 2016
Neural networks for the prediction organic chemistry reactions Jennifer N. Wei David Duvenaud Alán Aspuru-Guzik 24 352 0 22 Aug 2016
Discriminative Embeddings of Latent Variable Models for Structured Data H. Dai Bo Dai Le Song BDL 55 695 0 17 Mar 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 52 1,437 0 02 Mar 2016
Gated Graph Sequence Neural Networks Yujia Li Daniel Tarlow Marc Brockschmidt R. Zemel GNN 152 3,262 0 17 Nov 2015
Diffusion-Convolutional Neural Networks James Atwood Don Towsley GNN DiffM 18 1,246 0 06 Nov 2015