Directional Message Passing for Molecular Graphs

6 March 2020

Stephan Günnemann

Papers citing "Directional Message Passing for Molecular Graphs"

50 / 450 papers shown

Title
MagNet: A Neural Network for Directed Graphs Xitong Zhang Yixuan He Nathan Brugnone Michael Perlmutter M. Hirn 13 124 0 22 Feb 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 28 975 0 19 Feb 2021
Spherical Message Passing for 3D Graph Networks Yi Liu Limei Wang Meng Liu Xuan Zhang Bora Oztekin Shuiwang Ji GNN 22 197 0 09 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 25 511 0 05 Feb 2021
A Universal Framework for Featurization of Atomistic Systems Xiangyun Lei A. Medford AI4CE 15 19 0 04 Feb 2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks Daniel Schwalbe-Koda Aik Rui Tan Rafael Gómez-Bombarelli AAML 21 60 0 27 Jan 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 200 1,232 0 08 Jan 2021
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Zun Wang Chong Wang Sibo Zhao Shiqiao Du Yong Xu B. Gu W. Duan AI4CE 21 14 0 08 Jan 2021
Deep Multi-attribute Graph Representation Learning on Protein Structures Tian Xia Wei-Shinn Ku GNN AI4CE 13 1 0 22 Dec 2020
LieTransformer: Equivariant self-attention for Lie Groups M. Hutchinson Charline Le Lan Sheheryar Zaidi Emilien Dupont Yee Whye Teh Hyunjik Kim 12 111 0 20 Dec 2020
Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction Jingbo Zhou Shuangli Li Liang Huang Haoyi Xiong Fan Wang Tong Bill Xu Hui Xiong Dejing Dou GNN 16 12 0 17 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 4 49 0 15 Dec 2020
Utilising Graph Machine Learning within Drug Discovery and Development Thomas Gaudelet Ben Day Arian R. Jamasb Jyothish Soman Cristian Regep ... Jian Tang D. Roblin Tom L. Blundell M. Bronstein J. Taylor-King AI4CE 19 36 0 09 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 25 100 0 02 Dec 2020
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 9 313 0 28 Nov 2020
Attention-Based Learning on Molecular Ensembles Kangway V Chuang Michael J. Keiser 14 8 0 25 Nov 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 16 23 0 24 Nov 2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction Agnieszka Pocha Tomasz Danel Lukasz Maziarka GNN 21 7 0 23 Nov 2020
Spherical convolutions on molecular graphs for protein model quality assessment Ilia Igashov Nikita Pavlichenko Sergei Grudinin 14 14 0 16 Nov 2020
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Shuo-feng Zhang Yang Liu Lei Xie GNN 16 60 0 15 Nov 2020
Automorphic Equivalence-aware Graph Neural Network Fengli Xu Quanming Yao Pan Hui Yong Li 13 5 0 09 Nov 2020
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces Zhuoran Qiao Feizhi Ding Matthew Welborn P. J. Bygrave Daniel G. A. Smith Anima Anandkumar F. Manby Thomas F. Miller 28 7 0 05 Nov 2020
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 226 503 0 20 Oct 2020
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage C. L. Zitnick L. Chanussot Abhishek Das Siddharth Goyal Javier Heras-Domingo ... Kevin Tran Brandon M. Wood Junwoong Yoon Devi Parikh Zachary W. Ulissi 12 70 0 14 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 20 886 0 14 Oct 2020
Directional Graph Networks Dominique Beaini Saro Passaro Vincent Létourneau William L. Hamilton Gabriele Corso Pietro Lió 42 184 0 06 Oct 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 29 62 0 26 Sep 2020
Chemical Property Prediction Under Experimental Biases Yang Liu H. Kashima AI4CE 25 1 0 18 Sep 2020
Learning from Protein Structure with Geometric Vector Perceptrons Bowen Jing Stephan Eismann Patricia Suriana Raphael J. L. Townshend R. Dror GNN 3DV 20 470 0 03 Sep 2020
Efficient Robustness Certificates for Discrete Data: Sparsity-Aware Randomized Smoothing for Graphs, Images and More Aleksandar Bojchevski Johannes Klicpera Stephan Günnemann AAML 50 83 0 29 Aug 2020
Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties Benjamin Kurt Miller Mario Geiger Tess E. Smidt Frank Noé 16 75 0 19 Aug 2020
TUDataset: A collection of benchmark datasets for learning with graphs Christopher Morris Nils M. Kriege Franka Bause Kristian Kersting Petra Mutzel Marion Neumann 46 780 0 16 Jul 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 16 214 0 15 Jul 2020
Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures Pedro Hermosilla M. Schäfer Matěj Lang Gloria Fackelmann Pere-Pau Vázquez Barbora Kozlíková M. Krone Tobias Ritschel Timo Ropinski 21 2 0 13 Jul 2020
Distance-Geometric Graph Convolutional Network (DG-GCN) for Three-Dimensional (3D) Graphs Daniel T. Chang GNN 9 1 0 06 Jul 2020
Expressive Power of Invariant and Equivariant Graph Neural Networks Waïss Azizian Marc Lelarge 20 111 0 28 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 28 86 0 22 Jun 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 6 25 0 18 Jun 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca S. Zafeiriou M. Bronstein 43 423 0 16 Jun 2020
Weisfeiler-Lehman Embedding for Molecular Graph Neural Networks Katsuhiko Ishiguro Kenta Oono K. Hayashi GNN 15 4 0 12 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 23 205 0 09 Jun 2020
Graph-Aware Transformer: Is Attention All Graphs Need? Sang-yong Yoo Young-Seok Kim Kang Lee Kuhwan Jeong Junhwi Choi Hoshik Lee Y. S. Choi GNN 14 11 0 09 Jun 2020
Multi-View Graph Neural Networks for Molecular Property Prediction Hehuan Ma Yatao Bian Yu Rong Wenbing Huang Tingyang Xu Wei-yang Xie Geyan Ye Junzhou Huang 19 44 0 17 May 2020
Isometric Transformation Invariant and Equivariant Graph Convolutional Networks Masanobu Horie Naoki Morita Toshiaki Hishinuma Yushi Ihara Naoto Mitsume GNN 8 23 0 13 May 2020
A Perspective on Deep Learning for Molecular Modeling and Simulations Jun Zhang Yao-Kun Lei Zhen Zhang Junhan Chang Maodong Li Xu Han Lijiang Yang Y. Yang Y. Gao AI4CE 24 8 0 25 Apr 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 15 92 0 26 Mar 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 16 49 0 24 Feb 2020
Generalization and Representational Limits of Graph Neural Networks Vikas K. Garg Stefanie Jegelka Tommi Jaakkola GNN 26 302 0 14 Feb 2020
TeaNet: universal neural network interatomic potential inspired by iterative electronic relaxations So Takamoto S. Izumi Ju Li GNN 19 76 0 02 Dec 2019
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 169 1,775 0 02 Mar 2017