Geometric and Physical Quantities Improve E(3) Equivariant Message Passing

6 October 2021

Johannes Brandstetter

Papers citing "Geometric and Physical Quantities Improve E(3) Equivariant Message Passing"

50 / 157 papers shown

Title
RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation J. Qu Wenhan Gao Jiaxing Zhang Xufeng Liu Hua Wei Haibin Ling Yong-Jin Liu AI4CE 60 0 0 04 May 2025
Clifford Group Equivariant Diffusion Models for 3D Molecular Generation Cong Liu Sharvaree P. Vadgama David Ruhe Erik Bekkers Patrick Forré DiffM 29 0 0 22 Apr 2025
Towards scientific machine learning for granular material simulations -- challenges and opportunities Marc Fransen Andreas Fürst D. Tunuguntla Daniel N. Wilke Benedikt Alkin ... Takayuki Shuku WaiChing Sun T. Weinhart Dongwei Ye Hongyang Cheng AI4CE 34 1 0 01 Apr 2025
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks Fabian L. Thiemann Thiago Reschützegger Massimiliano Esposito Tseden Taddese Juan D. Olarte-Plata Fausto Martelli AI4CE 57 0 0 31 Mar 2025
PEnGUiN: Partially Equivariant Graph NeUral Networks for Sample Efficient MARL Joshua McClellan Greyson Brothers Furong Huang Pratap Tokekar 54 0 0 19 Mar 2025
SE(3)-Equivariant Robot Learning and Control: A Tutorial Survey Joohwan Seo Soochul Yoo Junwoo Chang Hyunseok An Hyunwoo Ryu Soomi Lee Arvind Kruthiventy Jongeun Choi R. Horowitz 76 2 0 12 Mar 2025
CrystalFramer: Rethinking the Role of Frames for SE(3)-Invariant Crystal Structure Modeling Yusei Ito Tatsunori Taniai Ryo Igarashi Yoshitaka Ushiku K. Ono 65 0 0 04 Mar 2025
Erwin: A Tree-based Hierarchical Transformer for Large-scale Physical Systems Maksim Zhdanov Max Welling Jan-Willem van de Meent AI4CE 52 1 0 24 Feb 2025
Equivariant Masked Position Prediction for Efficient Molecular Representation Junyi An C. Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 42 0 0 12 Feb 2025
Equivariant Action Sampling for Reinforcement Learning and Planning Linfeng Zhao Owen Howell Xupeng Zhu Jung Yeon Park Zhewen Zhang Robin Walters Lawson L. S. Wong 108 2 0 16 Dec 2024
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction Zhao Xu Haiyang Yu Montgomery Bohde Shuiwang Ji 55 0 0 06 Nov 2024
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces Siqi Chen Zhiqiang Wang Xianqi Deng Yili Shen C. Ju ... Lin Xiong Guo Ling Dieaa Alhmoud Hui Guan Zhou Lin 43 0 0 03 Nov 2024
Bridging Geometric States via Geometric Diffusion Bridge Shengjie Luo Yixian Xu Di He Shuxin Zheng Tie-Yan Liu Liwei Wang 49 0 0 31 Oct 2024
Does equivariance matter at scale? Johann Brehmer S. Behrends P. D. Haan Taco S. Cohen 55 10 0 30 Oct 2024
A Cosmic-Scale Benchmark for Symmetry-Preserving Data Processing Julia Balla S. Mishra-Sharma C. Cuesta-Lázaro Tommi Jaakkola Tess E. Smidt 37 1 0 27 Oct 2024
Geometric Trajectory Diffusion Models Jiaqi Han Minkai Xu Aaron Lou Haotian Ye Stefano Ermon DiffM 56 4 0 16 Oct 2024
Reinforcement Learning with Euclidean Data Augmentation for State-Based Continuous Control Jinzhu Luo Dingyang Chen Qi Zhang OffRL 26 0 0 16 Oct 2024
Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks? Jiacheng Cen Anyi Li Ning Lin Yuxiang Ren Zihe Wang Wenbing Huang 51 2 0 15 Oct 2024
Deconstructing equivariant representations in molecular systems Kin Long Kelvin Lee Mikhail Galkin Santiago Miret 35 2 0 10 Oct 2024
Equi-GSPR: Equivariant SE(3) Graph Network Model for Sparse Point Cloud Registration Xueyang Kang Zhaoliang Luan Kourosh Khoshelham Bing Wang 3DPC 36 0 0 08 Oct 2024
Boosting Sample Efficiency and Generalization in Multi-agent Reinforcement Learning via Equivariance Joshua McClellan Naveed Haghani John Winder Furong Huang Pratap Tokekar 43 4 0 03 Oct 2024
SpinMultiNet: Neural Network Potential Incorporating Spin Degrees of Freedom with Multi-Task Learning Koki Ueno Satoru Ohuchi Kazuhide Ichikawa Kei Amii Kensuke Wakasugi 54 0 0 05 Sep 2024
Improving Equivariant Model Training via Constraint Relaxation Stefanos Pertigkiozoglou Evangelos Chatzipantazis Shubhendu Trivedi Kostas Daniilidis 42 5 0 23 Aug 2024
Dynamic PDB: A New Dataset and a SE(3) Model Extension by Integrating Dynamic Behaviors and Physical Properties in Protein Structures Ce Liu Jun Wang Zhiqiang Cai Yingxu Wang Huizhen Kuang ... Yining Tang Fenglei Cao Limei Han Siyu Zhu Yuan Qi 3DV 20 1 0 22 Aug 2024
Physics-informed graph neural networks for flow field estimation in carotid arteries Julian Suk Dieuwertje Alblas B A Hutten A. Wiegman Christoph Brune P. Ooij J. Wolterink AI4CE 42 2 0 13 Aug 2024
Distribution Learning for Molecular Regression Nima Shoghi Pooya Shoghi Anuroop Sriram Abhishek Das OOD 35 0 0 30 Jul 2024
Metric Learning for Clifford Group Equivariant Neural Networks Riccardo Ali Paulina Kulyt.e Haitz Sáez de Ocáriz Borde Pietro Lio 32 0 0 13 Jul 2024
SE(3)-Hyena Operator for Scalable Equivariant Learning Artem Moskalev Mangal Prakash Rui Liao Tommaso Mansi 52 2 0 01 Jul 2024
Learning System Dynamics without Forgetting Xikun Zhang Dongjin Song Yushan Jiang Yixin Chen Dacheng Tao AI4CE 42 2 0 30 Jun 2024
Probing the effects of broken symmetries in machine learning Marcel F. Langer Sergey Pozdnyakov Michele Ceriotti AI4CE 43 7 0 25 Jun 2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning Tianlang Chen Shengjie Luo Di He Shuxin Zheng Tie-Yan Liu Liwei Wang AI4CE 49 5 0 24 Jun 2024
Relaxing Continuous Constraints of Equivariant Graph Neural Networks for Physical Dynamics Learning Zinan Zheng Yang Liu Jia Li Jianhua Yao Yu Rong AI4CE 51 1 0 24 Jun 2024
Molecule Graph Networks with Many-body Equivariant Interactions Zetian Mao Jiawen Li Chen Liang Diptesh Das Masato Sumita Koji Tsuda Kelin Xia Koji Tsuda 40 1 0 19 Jun 2024
Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency Yuchao Lin Jacob Helwig Shurui Gui Shuiwang Ji 47 7 0 11 Jun 2024
Space-Time Continuous PDE Forecasting using Equivariant Neural Fields David M. Knigge David R. Wessels Riccardo Valperga Samuele Papa J. Sonke E. Gavves Erik J. Bekkers AI4CE 36 4 0 10 Jun 2024
Grounding Continuous Representations in Geometry: Equivariant Neural Fields David R. Wessels David M. Knigge Samuele Papa Riccardo Valperga Sharvaree P. Vadgama E. Gavves Erik J. Bekkers 58 7 0 09 Jun 2024
Multivector Neurons: Better and Faster O(n)-Equivariant Clifford Graph Neural Networks Cong Liu David Ruhe Patrick Forré 53 1 0 06 Jun 2024
E(n) Equivariant Message Passing Cellular Networks Veljko Kovač Erik J. Bekkers Pietro Lio Floor Eijkelboom 42 1 0 05 Jun 2024
Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks Bumju Kwak Jeonghee Jo 61 0 0 01 Jun 2024
Neural Isometries: Taming Transformations for Equivariant ML Thomas W. Mitchel Michael Taylor Vincent Sitzmann 30 1 0 29 May 2024
E(n) Equivariant Topological Neural Networks Claudio Battiloro Ege Karaismailoglu Mauricio Tec George Dasoulas Michelle Audirac Francesca Dominici 55 6 0 24 May 2024
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing Viktor Zaverkin Francesco Alesiani Takashi Maruyama Federico Errica Henrik Christiansen Makoto Takamoto Nicolas Weber Mathias Niepert 53 7 0 23 May 2024
Improved Canonicalization for Model Agnostic Equivariance Siba Smarak Panigrahi Arnab Kumar Mondal 51 3 0 23 May 2024
One-Shot Imitation Learning with Invariance Matching for Robotic Manipulation Xinyu Zhang Abdeslam Boularias 46 9 0 21 May 2024
VN-EGNN: E(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification Florian Sestak Lisa Schneckenreiter Johannes Brandstetter Sepp Hochreiter Andreas Mayr Günter Klambauer 44 8 0 10 Apr 2024
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning Rong Han Wenbing Huang Lingxiao Luo Xinyan Han Jiaming Shen Qing Cui Jun Zhou Ting Chen 47 2 0 02 Apr 2024
An intuitive multi-frequency feature representation for SO(3)-equivariant networks Dongwon Son Jaehyung Kim Sanghyeon Son Beomjoon Kim 3DPC 44 1 0 15 Mar 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 45 12 0 14 Mar 2024
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 38 21 0 01 Mar 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations Raúl P. Peláez Guillem Simeon Raimondas Galvelis Antonio Mirarchi Peter K. Eastman Stefan Doerr Philipp Thölke T. Markland Gianni De Fabritiis AI4CE 34 12 0 27 Feb 2024