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Spherical Channels for Modeling Atomic Interactions

29 June 2022

Papers citing "Spherical Channels for Modeling Atomic Interactions"

33 / 33 papers shown

Title
Equivariant Masked Position Prediction for Efficient Molecular Representation Junyi An Chao Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 78 0 0 12 Feb 2025
Learning local equivariant representations for quantum operators Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 165 4 0 28 Jan 2025
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 128 23 0 01 Mar 2024
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials Ilyes Batatia Simon L. Batzner D. P. Kovács Albert Musaelian G. Simm R. Drautz Christoph Ortner Boris Kozinsky Gábor Csányi 74 152 0 13 May 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 83 68 0 06 Apr 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 88 242 0 06 Oct 2021
Rotation Invariant Graph Neural Networks using Spin Convolutions Muhammed Shuaibi Adeesh Kolluru Abhishek Das Aditya Grover Anuroop Sriram Zachary W. Ulissi C. L. Zitnick AI4CE 79 69 0 17 Jun 2021
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond Jonathan Godwin Michael Schaarschmidt Alex Gaunt Alvaro Sanchez-Gonzalez Yulia Rubanova Petar Velivcković J. Kirkpatrick Peter W. Battaglia 89 60 0 15 Jun 2021
Do Transformers Really Perform Bad for Graph Representation? Chengxuan Ying Tianle Cai Shengjie Luo Shuxin Zheng Guolin Ke Di He Yanming Shen Tie-Yan Liu GNN 95 441 0 09 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 97 459 0 02 Jun 2021
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations Weihua Hu Muhammed Shuaibi Abhishek Das Siddharth Goyal Anuroop Sriram J. Leskovec Devi Parikh C. L. Zitnick GNN AI4CE 79 70 0 02 Mar 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 111 1,020 0 19 Feb 2021
Spherical Message Passing for 3D Graph Networks Yi Liu Limei Wang Meng Liu Xuan Zhang Bora Oztekin Shuiwang Ji GNN 61 201 0 09 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
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 300 1,298 0 08 Jan 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
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 260 527 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 61 74 0 14 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
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 124 875 0 06 Mar 2020
Tackling Climate Change with Machine Learning David Rolnick P. Donti L. Kaack K. Kochanski Alexandre Lacoste ... Demis Hassabis John C. Platt F. Creutzig J. Chayes Yoshua Bengio AI4Cl AI4CE 76 804 0 10 Jun 2019
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 99 425 0 06 Jun 2019
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.1K 5,517 0 20 Dec 2018
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data Maurice Weiler Mario Geiger Max Welling Wouter Boomsma Taco S. Cohen 3DPC 110 505 0 06 Jul 2018
Clebsch-Gordan Nets: a Fully Fourier Space Spherical Convolutional Neural Network Risi Kondor Zhen Lin Shubhendu Trivedi 79 271 0 24 Jun 2018
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Peter Bjørn Jørgensen K. Jacobsen Mikkel N. Schmidt 56 82 0 08 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 95 973 0 22 Feb 2018
Spherical CNNs Taco S. Cohen Mario Geiger Jonas Köhler Max Welling 158 904 0 30 Jan 2018
Learning Steerable Filters for Rotation Equivariant CNNs Maurice Weiler Fred Hamprecht M. Storath 92 388 0 20 Nov 2017
Learning SO(3) Equivariant Representations with Spherical CNNs Carlos Esteves Christine Allen-Blanchette A. Makadia Kostas Daniilidis 104 515 0 17 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 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
Gaussian Error Linear Units (GELUs) Dan Hendrycks Kevin Gimpel 172 5,011 0 27 Jun 2016