Molecule Graph Networks with Many-body Equivariant Interactions

19 June 2024

Kelin Xia

Koji Tsuda

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Papers citing "Molecule Graph Networks with Many-body Equivariant Interactions"

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Title
Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential Zetian Mao Wenwen Li Jethro Tan 41 3 0 15 May 2024
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 105 232 0 23 Jun 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 37 436 0 11 Apr 2022
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets Yu Shi Shuxin Zheng Guolin Ke Yifei Shen Jiacheng You Jiyan He Shengjie Luo Chang-Shu Liu Di He Tie-Yan Liu AI4CE 63 65 0 09 Mar 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 45 191 0 05 Feb 2022
Geometric and Physical Quantities Improve E(3) Equivariant Message Passing Johannes Brandstetter Rob D. Hesselink Elise van der Pol Erik J. Bekkers Max Welling 70 237 0 06 Oct 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 61 1,008 0 19 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 67 522 0 05 Feb 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 268 1,267 0 08 Jan 2021
TorchMD: A deep learning framework for molecular simulations Stefan Doerr Maciej Majewski Adria Pérez Andreas Krämer C. Clementi Frank Noe T. Giorgino Gianni De Fabritiis AI4CE 100 171 0 22 Dec 2020
Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties Benjamin Kurt Miller Mario Geiger Tess E. Smidt Frank Noé 49 78 0 19 Aug 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 73 683 0 18 Jun 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 100 861 0 06 Mar 2020
Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data Marc Finzi Samuel Stanton Pavel Izmailov A. Wilson 99 322 0 25 Feb 2020
Generalization and Representational Limits of Graph Neural Networks Vikas Garg Stefanie Jegelka Tommi Jaakkola GNN 84 309 0 14 Feb 2020
TeaNet: universal neural network interatomic potential inspired by iterative electronic relaxations So Takamoto S. Izumi Ju Li GNN 40 76 0 02 Dec 2019
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 77 423 0 06 Jun 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 145 7,554 0 01 Oct 2018
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data Maurice Weiler Mario Geiger Max Welling Wouter Boomsma Taco S. Cohen 3DPC 67 501 0 06 Jul 2018
Clebsch-Gordan Nets: a Fully Fourier Space Spherical Convolutional Neural Network Risi Kondor Zhen Lin Shubhendu Trivedi 74 267 0 24 Jun 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 76 959 0 22 Feb 2018
Spherical CNNs Taco S. Cohen Mario Geiger Jonas Köhler Max Welling 113 898 0 30 Jan 2018
Learning Steerable Filters for Rotation Equivariant CNNs Maurice Weiler Fred Hamprecht M. Storath 61 386 0 20 Nov 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 112 1,069 0 26 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 270 7,388 0 04 Apr 2017
Steerable CNNs Taco S. Cohen Max Welling BDL 99 498 0 27 Dec 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 434 28,795 0 09 Sep 2016
Discriminative Embeddings of Latent Variable Models for Structured Data H. Dai Bo Dai Le Song BDL 101 695 0 17 Mar 2016
Group Equivariant Convolutional Networks Taco S. Cohen Max Welling BDL 115 1,917 0 24 Feb 2016