EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

21 June 2023

Papers citing "EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations"

31 / 31 papers shown

Title
AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use Yaotian Yang Yiwen Tang Yizhe Chen Xiao Chen Jiangjie Qiu ... Yuqiang Li Wanli Ouyang Bin Zhao Xiaonan Wang Fei Wei 12 0 0 19 May 2025
EDBench: Large-Scale Electron Density Data for Molecular Modeling Hongxin Xiang Ke Li M. Liu Zhixiang Cheng Bin Yao Wenjie Du Jun Xia Li Zeng Xin Jin Xiangxiang Zeng 34 0 0 14 May 2025
Towards Faster and More Compact Foundation Models for Molecular Property Prediction Yasir Ghunaim Andrés Villa Gergo Ignacz Gyorgy Szekely Motasem Alfarra Bernard Ghanem AI4CE 90 0 0 28 Apr 2025
Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles Tirtha Vinchurkar Kareem Abdelmaqsoud John R. Kitchin AI4CE 100 0 0 17 Apr 2025
Quantifying Robustness: A Benchmarking Framework for Deep Learning Forecasting in Cyber-Physical Systems Alexander Windmann Henrik S. Steude Daniel Boschmann Oliver Niggemann OOD AI4TS 43 0 0 04 Apr 2025
A practical guide to machine learning interatomic potentials -- Status and future Ryan Jacobs D. Morgan Siamak Attarian Jun Meng Chen Shen ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 59 4 0 12 Mar 2025
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Chaitanya K. Joshi Xiang Fu Yi-Lun Liao Vahe Gharakhanyan Benjamin Kurt Miller Anuroop Sriram Zachary W. Ulissi DiffM 60 5 0 05 Mar 2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Bin Shao Mark B. Gerstein 77 0 0 26 Feb 2025
A Survey of Graph Transformers: Architectures, Theories and Applications Chaohao Yuan Kangfei Zhao Ercan Engin Kuruoglu Liang Wang Tingyang Xu Wenbing Huang Deli Zhao Hong Cheng Yu Rong 57 4 0 23 Feb 2025
Equivariant Masked Position Prediction for Efficient Molecular Representation Junyi An Chao Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 45 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 101 3 0 28 Jan 2025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning Filippo Bigi Marcel F. Langer Michele Ceriotti AI4CE 93 7 0 16 Dec 2024
Relaxed Equivariance via Multitask Learning Ahmed A. A. Elhag T. Konstantin Rusch Francesco Di Giovanni Michael Bronstein 55 2 0 23 Oct 2024
Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. L. Zitnick Zachary W. Ulissi AI4CE PINN 44 16 0 16 Oct 2024
Physics-Informed Weakly Supervised Learning for Interatomic Potentials Makoto Takamoto Viktor Zaverkin Mathias Niepert AI4CE 68 0 0 23 Jul 2024
OrbitGrasp: $SE(3)$ -Equivariant Grasp Learning Boce Hu Xupeng Zhu Dian Wang Zihao Dong Haojie Huang Chenghao Wang Robin Walters Robert Platt 3DPC 34 10 0 03 Jul 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
Flexible SE(2) graph neural networks with applications to PDE surrogates Maria Bånkestad Olof Mogren Aleksis Pirinen 59 1 0 30 May 2024
A Recipe for Charge Density Prediction Xiang Fu Andrew S. Rosen Kyle Bystrom Rui Wang Albert Musaelian Boris Kozinsky Tess E. Smidt Tommi Jaakkola 56 5 0 29 May 2024
Steerable Transformers Soumyabrata Kundu Risi Kondor ViT LLMSV 42 1 0 24 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 52 4 0 07 May 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
Equivariant Frames and the Impossibility of Continuous Canonicalization Nadav Dym Hannah Lawrence Jonathan W. Siegel 50 18 0 25 Feb 2024
On Training Derivative-Constrained Neural Networks KaiChieh Lo Daniel Huang 33 3 0 02 Oct 2023
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Janosh Riebesell Rhys E. A. Goodall Philipp Benner Chiang Yuan Bowen Deng A. Lee Anubhav Jain Kristin A. Persson OOD 41 34 0 28 Aug 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules Haiyang Yu Meng Liu Youzhi Luo A. Strasser X. Qian Xiaoning Qian Shuiwang Ji 23 20 0 15 Jun 2023
Spherical Channels for Modeling Atomic Interactions C. L. Zitnick Abhishek Das Adeesh Kolluru Janice Lan Muhammed Shuaibi Anuroop Sriram Zachary W. Ulissi Brandon M. Wood 84 58 0 29 Jun 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 90 216 0 23 Jun 2022
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 254 1,241 0 08 Jan 2021
Transformers in Vision: A Survey Salman Khan Muzammal Naseer Munawar Hayat Syed Waqas Zamir Fahad Shahbaz Khan M. Shah ViT 227 2,434 0 04 Jan 2021
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 232 505 0 20 Oct 2020