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Directional Message Passing on Molecular Graphs via Synthetic Coordinates

8 November 2021

Johannes Klicpera

Chandan Yeshwanth

Stephan Günnemann

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Papers citing "Directional Message Passing on Molecular Graphs via Synthetic Coordinates"

38 / 38 papers shown

Title
Learning Equivariant Non-Local Electron Density Functionals Nicholas Gao Eike Eberhard Stephan Günnemann 73 2 0 10 Oct 2024
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 111 1,020 0 19 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 110 534 0 05 Feb 2021
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 79 323 0 28 Nov 2020
Directional Graph Networks Dominique Beaini Saro Passaro Vincent Létourneau William L. Hamilton Gabriele Corso Pietro Lio 88 192 0 06 Oct 2020
On the Universality of Rotation Equivariant Point Cloud Networks Nadav Dym Haggai Maron 3DPC 96 83 0 06 Oct 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 70 217 0 15 Jul 2020
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction Zhong Hao Chengqiang Lu Zheyuan Hu Hongya Wang Zhenya Huang Qi Liu Enhong Chen Cheekong Lee 111 139 0 07 Jul 2020
Building powerful and equivariant graph neural networks with structural message-passing Clément Vignac Andreas Loukas P. Frossard 63 121 0 26 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 83 86 0 22 Jun 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 153 692 0 18 Jun 2020
DeeperGCN: All You Need to Train Deeper GCNs Guohao Li Chenxin Xiong Ali K. Thabet Guohao Li GNN 210 442 0 13 Jun 2020
On the Bottleneck of Graph Neural Networks and its Practical Implications Uri Alon Eran Yahav GNN 91 693 0 09 Jun 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 306 2,732 0 02 May 2020
Principal Neighbourhood Aggregation for Graph Nets Gabriele Corso Luca Cavalleri Dominique Beaini Pietro Lio Petar Velickovic GNN 114 668 0 12 Apr 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 124 875 0 06 Mar 2020
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 438 940 0 02 Mar 2020
Generalization and Representational Limits of Graph Neural Networks Vikas Garg Stefanie Jegelka Tommi Jaakkola GNN 101 313 0 14 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 79 288 0 08 Feb 2020
GNN-FiLM: Graph Neural Networks with Feature-wise Linear Modulation Marc Brockschmidt 67 139 0 28 Jun 2019
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 99 425 0 06 Jun 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 104 1,317 0 02 Apr 2019
Fast Graph Representation Learning with PyTorch Geometric Matthias Fey J. E. Lenssen 3DH GNN 3DPC 229 4,341 0 06 Mar 2019
Predict then Propagate: Graph Neural Networks meet Personalized PageRank Johannes Klicpera Aleksandar Bojchevski Stephan Günnemann GNN 222 1,688 0 14 Oct 2018
Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton J. E. Lenssen Gaurav Rattan Martin Grohe GNN 192 1,636 0 04 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 243 7,653 0 01 Oct 2018
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 95 973 0 22 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,368 0 12 Feb 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 479 20,164 0 30 Oct 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 155 1,076 0 26 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,455 0 04 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 85 843 0 06 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 337 1,827 0 02 Mar 2017
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 644 29,076 0 09 Sep 2016
Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering M. Defferrard Xavier Bresson P. Vandergheynst GNN 353 7,655 0 30 Jun 2016
Discriminative Embeddings of Latent Variable Models for Structured Data H. Dai Bo Dai Le Song BDL 122 695 0 17 Mar 2016
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 223 3,352 0 30 Sep 2015
Spectral Networks and Locally Connected Networks on Graphs Joan Bruna Wojciech Zaremba Arthur Szlam Yann LeCun GNN 223 4,882 0 21 Dec 2013