Cormorant: Covariant Molecular Neural Networks

6 June 2019

Papers citing "Cormorant: Covariant Molecular Neural Networks"

50 / 250 papers shown

Title
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 29 5 0 12 Dec 2022
Integration of Pre-trained Protein Language Models into Geometric Deep Learning Networks Fang Wu Yujun Tao Dragomir R. Radev Jinbo Xu Stan Z. Li AI4CE 27 32 0 07 Dec 2022
Knowledge-augmented Deep Learning and Its Applications: A Survey Zijun Cui Tian Gao Kartik Talamadupula Qiang Ji 25 18 0 30 Nov 2022
Equivalence Between SE(3) Equivariant Networks via Steerable Kernels and Group Convolution A. Poulenard M. Ovsjanikov Leonidas J. Guibas 3DPC 30 2 0 29 Nov 2022
Learning Regularized Positional Encoding for Molecular Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 19 1 0 23 Nov 2022
SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture Han Zheng Christopher Kang Gokul Subramanian Ravi Hanrui Wang Kanav Setia Frederic T. Chong Junyu Liu 19 11 0 23 Nov 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 33 7 0 22 Nov 2022
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 22 45 0 17 Nov 2022
The Surprising Effectiveness of Equivariant Models in Domains with Latent Symmetry Dian Wang Jung Yeon Park Neel Sortur Lawson L. S. Wong Robin G. Walters Robert W. Platt AAML 32 33 0 16 Nov 2022
Equivariant Networks for Crystal Structures Sekouba Kaba Siamak Ravanbakhsh AI4CE 45 23 0 15 Nov 2022
Unifying O(3) Equivariant Neural Networks Design with Tensor-Network Formalism Zimu Li Zihan Pengmei Han Zheng Erik H. Thiede Junyu Liu Risi Kondor 27 2 0 14 Nov 2022
Gauge Equivariant Neural Networks for 2+1D U(1) Gauge Theory Simulations in Hamiltonian Formulation Di Luo Shunyue Yuan J. Stokes B. Clark 21 14 0 06 Nov 2022
Geometry-Complete Perceptron Networks for 3D Molecular Graphs Alex Morehead Jianlin Cheng GNN 3DV AI4CE 29 12 0 04 Nov 2022
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings 36 19 0 31 Oct 2022
Bridging Machine Learning and Sciences: Opportunities and Challenges Taoli Cheng UQCV OOD AI4CE 27 2 0 24 Oct 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 84 47 0 22 Oct 2022
Equivariant Networks for Zero-Shot Coordination Darius Muglich Christian Schroeder de Witt Elise van der Pol Shimon Whiteson Jakob N. Foerster 50 13 0 21 Oct 2022
Theoretical Guarantees for Permutation-Equivariant Quantum Neural Networks Louis Schatzki Martín Larocca Quynh T. Nguyen F. Sauvage M. Cerezo 31 84 0 18 Oct 2022
Theory for Equivariant Quantum Neural Networks Quynh T. Nguyen Louis Schatzki Paolo Braccia Michael Ragone Patrick J. Coles F. Sauvage Martín Larocca M. Cerezo 27 88 0 16 Oct 2022
Representation Theory for Geometric Quantum Machine Learning Michael Ragone Paolo Braccia Quynh T. Nguyen Louis Schatzki Patrick J. Coles F. Sauvage Martín Larocca M. Cerezo AI4CE 26 73 0 14 Oct 2022
Why self-attention is Natural for Sequence-to-Sequence Problems? A Perspective from Symmetries Chao Ma Lexing Ying 22 2 0 13 Oct 2022
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials Cas van der Oord Matthias Sachs D. P. Kovács Christoph Ortner Gábor Csányi 41 64 0 09 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
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction Chen Liang Bo-Lan Wang Shaogang Hao Guangyong Chen Pheng-Ann Heng Xiaolong Zou 50 1 0 15 Sep 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation Lei Huang Hengtong Zhang Tingyang Xu Ka-Chun Wong DiffM 18 81 0 13 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
A smooth basis for atomistic machine learning Filippo Bigi Kevin K. Huguenin-Dumittan Michele Ceriotti D. Manolopoulos 22 6 0 05 Sep 2022
PDO-s3DCNNs: Partial Differential Operator Based Steerable 3D CNNs Zhengyang Shen T. Hong Qi She Jinwen Ma Zhouchen Lin MedIm 11 7 0 07 Aug 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 45 373 0 05 Aug 2022
Graph Neural Network with Local Frame for Molecular Potential Energy Surface Xiyuan Wang Muhan Zhang 38 9 0 01 Aug 2022
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs Rui Jiao Jiaqi Han Wenbing Huang Yu Rong Yang Liu AI4CE 30 45 0 18 Jul 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 54 67 0 14 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 79 58 0 29 Jun 2022
Edge Direction-invariant Graph Neural Networks for Molecular Dipole Moments Prediction Yang Jeong Park GNN 23 1 0 26 Jun 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 80 215 0 23 Jun 2022
Ordered Subgraph Aggregation Networks Chao Qian Gaurav Rattan Floris Geerts Christopher Morris Mathias Niepert 41 57 0 22 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
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 38 89 0 17 Jun 2022
Unified Fourier-based Kernel and Nonlinearity Design for Equivariant Networks on Homogeneous Spaces Yinshuang Xu Jiahui Lei Edgar Dobriban Kostas Daniilidis 23 19 0 16 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 41 441 0 15 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 15 121 0 31 May 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 18 44 0 28 May 2022
VNT-Net: Rotational Invariant Vector Neuron Transformers Hedi Zisling Andrei Sharf 3DPC 26 1 0 19 May 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 27 176 0 15 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 24 133 0 13 May 2022
Learning Symmetric Embeddings for Equivariant World Models Jung Yeon Park Ondrej Biza Linfeng Zhao Jan Willem van de Meent Robin G. Walters 23 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 22 425 0 11 Apr 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 33 66 0 06 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 30 572 0 31 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 47 40 0 25 Mar 2022