A new perspective on building efficient and expressive 3D equivariant graph neural networks

7 April 2023

Papers citing "A new perspective on building efficient and expressive 3D equivariant graph neural networks"

29 / 29 papers shown

Title
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks Chenru Duan Aditya Nandy Sizhan Liu Yuanqi Du Liu He Yi Qu Haojun Jia Jin-Hu Dou AI4CE 26 0 0 13 May 2025
Group Downsampling with Equivariant Anti-aliasing Md Ashiqur Rahman Raymond A. Yeh 65 1 0 24 Apr 2025
CrystalFramer: Rethinking the Role of Frames for SE(3)-Invariant Crystal Structure Modeling Yusei Ito Tatsunori Taniai Ryo Igarashi Yoshitaka Ushiku K. Ono 60 0 0 04 Mar 2025
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra Liang Wang Shaozhen Liu Yu Rong Deli Zhao Qiang Liu Shu Wu Liang Wang MedIm 63 2 0 22 Feb 2025
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction Zhao Xu Haiyang Yu Montgomery Bohde Shuiwang Ji 40 0 0 06 Nov 2024
On the Expressive Power of Sparse Geometric MPNNs Yonatan Sverdlov Nadav Dym 40 1 0 02 Jul 2024
Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs Michail Chatzianastasis George Dasoulas Michalis Vazirgiannis SSL 19 0 0 20 Jun 2024
Transferable Boltzmann Generators Leon Klein Frank Noé 35 12 0 20 Jun 2024
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning Hongfei Wu Lijun Wu Guoqing Liu Zhirong Liu Bin Shao Zun Wang 35 1 0 26 May 2024
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions Chenru Duan Guan-Horng Liu Yuanqi Du Tianrong Chen Qiyuan Zhao Haojun Jia Carla P. Gomes Evangelos A. Theodorou Heather J. Kulik OT 39 3 0 20 Apr 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 34 20 0 01 Mar 2024
Equivariant Frames and the Impossibility of Continuous Canonicalization Nadav Dym Hannah Lawrence Jonathan W. Siegel 33 17 0 25 Feb 2024
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 31 2 0 07 Feb 2024
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks D. M. Nguyen Nina Lukashina Tai Nguyen An T. Le TrungTin Nguyen Nhat Ho Jan Peters Daniel Sonntag Viktor Zaverkin Mathias Niepert 31 5 0 03 Feb 2024
A quatum inspired neural network for geometric modeling Weitao Du Shengchao Liu Xuecang Zhang AI4CE 27 0 0 03 Jan 2024
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion Weitao Du Jiujiu Chen Xuecang Zhang Zhiming Ma Shengchao Liu DiffM 25 9 0 06 Dec 2023
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks Yanqiao Zhu Jeehyun Hwang Keir Adams Zhen Liu B. Nan ... Olaf Wiest Olexandr Isayev Connor W. Coley Yizhou Sun Wei Wang 16 6 0 29 Sep 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning Dingshuo Chen Yanqiao Zhu Jieyu Zhang Yuanqi Du Zhixun Li Qiang Liu Shu Wu Liang Wang 30 16 0 15 Sep 2023
Equivariant flow matching Leon Klein Andreas Krämer Frank Noé 16 60 0 26 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 31 19 0 15 Jun 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 20 13 0 02 Jun 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 26 30 0 28 May 2023
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model Chenru Duan Yuanqi Du Haojun Jia Heather J. Kulik DiffM 24 46 0 12 Apr 2023
Geometry-Complete Perceptron Networks for 3D Molecular Graphs Alex Morehead Jianlin Cheng GNN 3DV AI4CE 24 12 0 04 Nov 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 77 213 0 23 Jun 2022
Frame Averaging for Invariant and Equivariant Network Design Omri Puny Matan Atzmon Heli Ben-Hamu Ishan Misra Aditya Grover Edward James Smith Y. Lipman FedML 37 90 0 07 Oct 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 155 245 0 01 May 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 174 1,104 0 27 Apr 2021
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 238 3,236 0 24 Nov 2016