E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

8 January 2021

Papers citing "E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials"

50 / 396 papers shown

Title
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model Chenru Duan Yuanqi Du Haojun Jia Heather J. Kulik DiffM 32 46 0 12 Apr 2023
Machine learning for structure-property relationships: Scalability and limitations Zhongzheng Tian Sheng Zhang Gia-Wei Chern 11 2 0 11 Apr 2023
High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural Networks Tim Rensmeyer Benjamin Craig D. Kramer Oliver Niggemann BDL 41 3 0 05 Apr 2023
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 19 5 0 31 Mar 2023
Heat flux for semi-local machine-learning potentials Marcel F. Langer Florian Knoop Christian Carbogno Matthias Scheffler M. Rupp 25 7 0 25 Mar 2023
GNN-Assisted Phase Space Integration with Application to Atomistics Shashank Saxena Jan-Hendrik Bastek Miguel Spinola Prateek Gupta D. Kochmann 8 2 0 20 Mar 2023
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization Hikaru Ibayashi Taufeq Mohammed Razakh Liqiu Yang T. Linker M. Olguin ... Ye Luo R. Kalia A. Nakano K. Nomura P. Vashishta 43 9 0 14 Mar 2023
MELON: NeRF with Unposed Images in SO(3) A. Levy Mark J. Matthews Matan Sela Gordon Wetzstein Dmitry Lagun 48 1 0 14 Mar 2023
Wigner kernels: body-ordered equivariant machine learning without a basis Filippo Bigi Sergey Pozdnyakov Michele Ceriotti 32 15 0 07 Mar 2023
DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and Reconstruction Bo-Lan Wang Chen Liang Jiaze Wang Furui Liu Shaogang Hao Dong Li Jianye Hao Guangyong Chen Xiaolong Zou Pheng-Ann Heng 44 3 0 06 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 27 21 0 03 Mar 2023
Completeness of Atomic Structure Representations M. J. Willatt Sergey Pozdnyakov Christoph Ortner Michele Ceriotti 20 12 0 28 Feb 2023
CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling B. Deng Peichen Zhong KyuJung Jun Janosh Riebesell K. Han Christopher J. Bartel Gerbrand Ceder 28 24 0 28 Feb 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 28 11 0 27 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 24 8 0 16 Feb 2023
Geometric Clifford Algebra Networks David Ruhe Jayesh K. Gupta Steven De Keninck Max Welling Johannes Brandstetter AI4CE 26 33 0 13 Feb 2023
Data efficiency and extrapolation trends in neural network interatomic potentials Joshua A Vita Daniel Schwalbe-Koda 42 16 0 12 Feb 2023
Is Distance Matrix Enough for Geometric Deep Learning? Zian Li Xiyuan Wang Yinan Huang Muhan Zhang 37 17 0 11 Feb 2023
Geometry-Complete Diffusion for 3D Molecule Generation and Optimization Alex Morehead Jianlin Cheng DiffM 14 23 0 08 Feb 2023
Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs Saro Passaro C. L. Zitnick 3DPC 37 79 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 38 8 0 06 Feb 2023
Towards fully covariant machine learning Soledad Villar D. Hogg Weichi Yao George A. Kevrekidis Bernhard Schölkopf AI4CE 38 10 0 31 Jan 2023
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes Vaibhav Bihani S. Manchanda Srikanth Sastry Sayan Ranu N. M. A. Krishnan GNN OffRL AI4CE 31 4 0 29 Jan 2023
Rigid Body Flows for Sampling Molecular Crystal Structures Jonas Köhler Michele Invernizzi P. D. Haan Frank Noé AI4CE 39 27 0 26 Jan 2023
On the Expressive Power of Geometric Graph Neural Networks Chaitanya K. Joshi Cristian Bodnar Simon V. Mathis Taco Cohen Pietro Liò 55 83 0 23 Jan 2023
Spatial Attention Kinetic Networks with E(n)-Equivariance Yuanqing Wang J. Chodera 38 15 0 21 Jan 2023
Evaluating the Transferability of Machine-Learned Force Fields for Material Property Modeling Shaswat Mohanty S. Yoo K. Kang W. Cai 26 2 0 10 Jan 2023
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform J. Mailoa Zhaofeng Ye J. Qiu Chang-Yu Hsieh Shengyu Zhang 30 3 0 03 Jan 2023
Structure-based drug discovery with deep learning Rıza Özçelik D. V. Tilborg José Jiménez-Luna F. Grisoni AI4CE 29 35 0 26 Dec 2022
Reconstructing Kernel-based Machine Learning Force Fields with Super-linear Convergence Stefan Blücher Klaus-Robert Muller Stefan Chmiela 16 4 0 24 Dec 2022
Graph Learning and Its Advancements on Large Language Models: A Holistic Survey Shaopeng Wei Yu Zhao Xingyan Chen Qing Li Fuzhen Zhuang Ji Liu Fuji Ren Gang Kou AI4CE 27 5 0 17 Dec 2022
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Stephan Thaler Gregor Doehner Julija Zavadlav 35 21 0 15 Dec 2022
Lorentz group equivariant autoencoders Zichun Hao Raghav Kansal Javier Mauricio Duarte N. Chernyavskaya BDL DRL AI4CE 26 23 0 14 Dec 2022
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 36 6 0 12 Dec 2022
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 25 59 0 11 Dec 2022
Score-based denoising for atomic structure identification Tim Hsu Babak Sadigh N. Bertin Cheol Woo Park James Chapman Vasily V. Bulatov Fei Zhou DiffM 40 6 0 05 Dec 2022
Capturing long-range interaction with reciprocal space neural network Hongyu Yu Liangliang Hong Shiyou Chen X. Gong Hongjun Xiang 29 11 0 30 Nov 2022
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 37 6 0 29 Nov 2022
Neural DAEs: Constrained neural networks Tue Boesen E. Haber Uri M. Ascher 39 3 0 25 Nov 2022
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry Hatem Helal J. Firoz Jenna A. Bilbrey M. M. Krell Tom Murray Ang Li S. Xantheas Sutanay Choudhury GNN 46 5 0 25 Nov 2022
A Self-Attention Ansatz for Ab-initio Quantum Chemistry Ingrid von Glehn J. Spencer David Pfau 26 61 0 24 Nov 2022
Graph Contrastive Learning for Materials Teddy Koker Keegan Quigley Will Spaeth Nathan C. Frey Lin Li 19 5 0 24 Nov 2022
An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge @ NeurIPS 2022 Yusong Wang Shaoning Li Zun Wang Xinheng He Bin Shao Tie-Yan Liu Tong Wang AI4CE 25 4 0 23 Nov 2022
Learning Regularized Positional Encoding for Molecular Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 27 1 0 23 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 25 8 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
General time-reversal equivariant neural network potential for magnetic materials Hongyu Yu Boyu Liu Yang Zhong Liangliang Hong Jun-zhong Ji Changsong Xu X. Gong Hongjun Xiang 20 2 0 21 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
Equivariant Networks for Crystal Structures Sekouba Kaba Siamak Ravanbakhsh AI4CE 48 23 0 15 Nov 2022