Equivariant Graph Attention Networks for Molecular Property Prediction

20 February 2022

Papers citing "Equivariant Graph Attention Networks for Molecular Property Prediction"

15 / 15 papers shown

Title
Potential Score Matching: Debiasing Molecular Structure Sampling with Potential Energy Guidance Liya Guo Zun Wang Chang-Shu Liu J. Li Pipi Hu Yi Zhu DiffM 45 0 0 18 Mar 2025
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching Marco Bertolini Tuan Le Djork-Arné Clevert DiffM 86 0 0 04 Feb 2025
Analysis of Atom-level pretraining with Quantum Mechanics (QM) data for Graph Neural Networks Molecular property models Jose A. Arjona-Medina Ramil I. Nugmanov AI4CE 34 1 0 23 May 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 34 12 0 14 Mar 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 28 5 0 07 Feb 2024
EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations Yidong Liao Brandon M. Wood Abhishek Das Tess E. Smidt 24 131 0 21 Jun 2023
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science D. P. Kovács Ilyes Batatia E. Arany Gábor Csányi AI4CE 24 83 0 23 May 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks Weitao Du Yuanqi Du Limei Wang Dieqiao Feng Guifeng Wang Shuiwang Ji Carla P. Gomes Zhixin Ma AI4CE 27 33 0 07 Apr 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 30 8 0 06 Feb 2023
Molecular Geometry-aware Transformer for accurate 3D Atomic System modeling Zheng Yuan Yaoyun Zhang Chuanqi Tan Wei Wang Feiran Huang Songfang Huang AI4CE ViT 24 6 0 02 Feb 2023
DPA-1: Pretraining of Attention-based Deep Potential Model for Molecular Simulation Duoduo Zhang Hangrui Bi Fu-Zhi Dai Wanrun Jiang Linfeng Zhang Han Wang AI4CE 32 37 0 17 Aug 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 80 215 0 23 Jun 2022
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 171 246 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
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 203 1,238 0 08 Jan 2021