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
E( $3$ ) Equivariant Graph Neural Networks for Particle-Based Fluid Mechanics Artur P. Toshev Gianluca Galletti Johannes Brandstetter Stefan Adami Nikolaus A. Adams 22 5 0 31 Mar 2023
On the Relationships between Graph Neural Networks for the Simulation of Physical Systems and Classical Numerical Methods Artur P. Toshev Ludger Paehler A. Panizza Nikolaus A. Adams AI4CE PINN 24 5 0 31 Mar 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 47 6 0 28 Mar 2023
Learning Harmonic Molecular Representations on Riemannian Manifold Yiqun Wang Yuning Shen Shih‐Ya Chen Lihao Wang Fei Ye Hao Zhou 43 12 0 27 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 34 21 0 03 Mar 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 53 50 0 17 Feb 2023
SE(3) symmetry lets graph neural networks learn arterial velocity estimation from small datasets Julian Suk Christoph Brune J. Wolterink 27 10 0 17 Feb 2023
Lorentz Equivariant Model for Knowledge-Enhanced Hyperbolic Collaborative Filtering Bosong Huang Weihao Yu Ruzhong Xie Jing Xiao Jin Huang 38 0 0 09 Feb 2023
Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs Saro Passaro C. L. Zitnick 3DPC 37 80 0 07 Feb 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 41 8 0 06 Feb 2023
Clarifying Trust of Materials Property Predictions using Neural Networks with Distribution-Specific Uncertainty Quantification Cameron J Gruich Varun Madhavan Yixin Wang B. Goldsmith 31 10 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
On the Expressive Power of Geometric Graph Neural Networks Chaitanya K. Joshi Cristian Bodnar Simon Mathis Taco Cohen Pietro Liò 60 84 0 23 Jan 2023
Spatial Attention Kinetic Networks with E(n)-Equivariance Yuanqing Wang J. Chodera 38 15 0 21 Jan 2023
Equivariant Light Field Convolution and Transformer Yinshuang Xu Jiahui Lei Kostas Daniilidis ViT 27 0 0 30 Dec 2022
Dynamic Molecular Graph-based Implementation for Biophysical Properties Prediction C. Knutson G. Panapitiya R. Varikoti Neeraj Kumar AI4CE 31 0 0 20 Dec 2022
AirfRANS: High Fidelity Computational Fluid Dynamics Dataset for Approximating Reynolds-Averaged Navier-Stokes Solutions F. Bonnet Jocelyn Ahmed Mazari Paola Cinnella Patrick Gallinari AI4CE 33 55 0 15 Dec 2022
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 44 6 0 12 Dec 2022
PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design Alexandre Duval Victor Schmidt Santiago Miret Yoshua Bengio Alex Hernández-García David Rolnick 43 7 0 22 Nov 2022
Rotation-equivariant Graph Neural Networks for Learning Glassy Liquids Representations F. Pezzicoli Guillaume Charpiat François P. Landes 37 6 0 06 Nov 2022
Geometry-Complete Perceptron Networks for 3D Molecular Graphs Alex Morehead Jianlin Cheng GNN 3DV AI4CE 37 12 0 04 Nov 2022
Hierarchical Learning in Euclidean Neural Networks Joshua A. Rackers P. Rao 38 1 0 10 Oct 2022
Holographic-(V)AE: an end-to-end SO(3)-Equivariant (Variational) Autoencoder in Fourier Space Gian Marco Visani Michael N. Pun Arman Angaji Armita Nourmohammad BDL 24 3 0 30 Sep 2022
State-specific protein-ligand complex structure prediction with a multi-scale deep generative model Zhuoran Qiao Weili Nie Arash Vahdat Thomas F. Miller Anima Anandkumar DiffM 39 84 0 30 Sep 2022
Improving Molecular Pretraining with Complementary Featurizations Yanqiao Zhu Dingshuo Chen Yuanqi Du Yingze Wang Qiang Liu Shu Wu AI4CE 44 7 0 29 Sep 2022
In Search of Projectively Equivariant Networks Georg Bökman Axel Flinth Fredrik Kahl 54 0 0 29 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 52 20 0 12 Sep 2022
Clifford Neural Layers for PDE Modeling Johannes Brandstetter Rianne van den Berg Max Welling Jayesh K. Gupta AI4CE 64 82 0 08 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 55 374 0 05 Aug 2022
e3nn: Euclidean Neural Networks Mario Geiger Tess E. Smidt 48 173 0 18 Jul 2022
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 81 58 0 29 Jun 2022
Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching Shengchao Liu Hongyu Guo Jian Tang 26 78 0 27 Jun 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 87 216 0 23 Jun 2022
CoSP: Co-supervised pretraining of pocket and ligand Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 29 19 0 23 Jun 2022
Maximum Class Separation as Inductive Bias in One Matrix Tejaswi Kasarla Gertjan J. Burghouts Max van Spengler Elise van der Pol Rita Cucchiara Pascal Mettes 26 22 0 17 Jun 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 47 445 0 15 Jun 2022
ACMP: Allen-Cahn Message Passing for Graph Neural Networks with Particle Phase Transition Yuelin Wang Kai Yi Xinliang Liu Yu Guang Wang Shi Jin 26 33 0 11 Jun 2022
Integrating Symmetry into Differentiable Planning with Steerable Convolutions Linfeng Zhao Xu Zhu Lingzhi Kong Robin Walters Lawson L. S. Wong 24 7 0 08 Jun 2022
Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi Michael Schaarschmidt James Martens Hyunjik Kim Yee Whye Teh Alvaro Sanchez-Gonzalez Peter W. Battaglia Razvan Pascanu Jonathan Godwin DiffM AI4CE 27 121 0 31 May 2022
EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures Alex Morehead Xiao Chen Tianqi Wu Jian Liu Jianlin Cheng 49 7 0 20 May 2022
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 32 133 0 13 May 2022
Learning Symmetric Embeddings for Equivariant World Models Jung Yeon Park Ondrej Biza Linfeng Zhao Jan-Willem van de Meent Robin Walters 31 42 0 24 Apr 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 32 425 0 11 Apr 2022
SE(3)-Equivariant Attention Networks for Shape Reconstruction in Function Space Evangelos Chatzipantazis Stefanos Pertigkiozoglou Yan Sun Kostas Daniilidis 3DPC 39 30 0 05 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 43 86 0 28 Mar 2022
Spin-Dependent Graph Neural Network Potential for Magnetic Materials Hongyu Yu Yang Zhong Liangliang Hong Changsong Xu W. Ren X. Gong Hongjun Xiang 35 15 0 06 Mar 2022
Invariance Learning in Deep Neural Networks with Differentiable Laplace Approximations Alexander Immer Tycho F. A. van der Ouderaa Gunnar Rätsch Vincent Fortuin Mark van der Wilk BDL 39 44 0 22 Feb 2022
Message Passing Neural PDE Solvers Johannes Brandstetter Daniel E. Worrall Max Welling AI4CE 36 261 0 07 Feb 2022
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk O. Ganea L. Pattanaik Regina Barzilay Tommi Jaakkola 38 262 0 07 Feb 2022
SE(3) Equivariant Graph Neural Networks with Complete Local Frames Weitao Du He Zhang Yuanqi Du Qi Meng Wei Chen Bin Shao Tie-Yan Liu 61 80 0 26 Oct 2021