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
Unifying O(3) Equivariant Neural Networks Design with Tensor-Network Formalism Zimu Li Zihan Pengmei Han Zheng Erik H. Thiede Junyu Liu Risi Kondor 29 2 0 14 Nov 2022
Rotation-equivariant Graph Neural Networks for Learning Glassy Liquids Representations F. Pezzicoli Guillaume Charpiat François P. Landes 26 6 0 06 Nov 2022
Learning the shape of protein micro-environments with a holographic convolutional neural network Michael N. Pun Andrew Ivanov Quinn Bellamy Zachary Montague Colin H. LaMont P. Bradley J. Otwinowski Armita Nourmohammad 19 12 0 05 Nov 2022
Geometry-Complete Perceptron Networks for 3D Molecular Graphs Alex Morehead Jianlin Cheng GNN 3DV AI4CE 32 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 38 19 0 31 Oct 2022
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids Yang Zhong Hongyu Yu Mao Su X. Gong H. Xiang 36 36 0 28 Oct 2022
Generalizability of Functional Forms for Interatomic Potential Models Discovered by Symbolic Regression Alberto Hernandez Tim Mueller 28 1 0 27 Oct 2022
Broken Neural Scaling Laws Ethan Caballero Kshitij Gupta Irina Rish David M. Krueger 30 74 0 26 Oct 2022
Bridging Machine Learning and Sciences: Opportunities and Challenges Taoli Cheng UQCV OOD AI4CE 27 2 0 24 Oct 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 42 195 0 24 Oct 2022
Iterative collaborative routing among equivariant capsules for transformation-robust capsule networks Saindhavi Venkataraman S. Balasubramanian R. R. Sarma 11 1 0 20 Oct 2022
Structure-based drug design with geometric deep learning Clemens Isert Kenneth Atz G. Schneider 53 104 0 19 Oct 2022
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties Zeren Shui Daniel S. Karls Mingjian Wen Ilia Nikiforov E. Tadmor George Karypis 46 7 0 14 Oct 2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu Zhenghao Wu Wujie Wang T. Xie S. Keten Rafael Gómez-Bombarelli Tommi Jaakkola 32 136 0 13 Oct 2022
Hierarchical Learning in Euclidean Neural Networks Joshua A. Rackers P. Rao 33 1 0 10 Oct 2022
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials Cas van der Oord Matthias Sachs D. P. Kovács Christoph Ortner Gábor Csányi 46 64 0 09 Oct 2022
The Lie Derivative for Measuring Learned Equivariance Nate Gruver Marc Finzi Micah Goldblum A. Wilson 18 34 0 06 Oct 2022
How deep convolutional neural networks lose spatial information with training Umberto M. Tomasini Leonardo Petrini Francesco Cagnetta M. Wyart 41 9 0 04 Oct 2022
Tensor-reduced atomic density representations James P. Darby D. P. Kovács Ilyes Batatia M. A. Caro G. Hart Christoph Ortner Gábor Csányi 52 32 0 02 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
Machine learning frontier orbital energies of nanodiamonds Thorren Kirschbaum B. V. Seggern J. Dzubiella A. Bande Frank Noé AI4CE 20 3 0 30 Sep 2022
Improving Molecular Pretraining with Complementary Featurizations Yanqiao Zhu Dingshuo Chen Yuanqi Du Yingze Wang Qiang Liu Shu Wu AI4CE 39 6 0 29 Sep 2022
Machine learning and invariant theory Ben Blum-Smith Soledad Villar AI4CE 39 16 0 29 Sep 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni De Fabritiis T. Markland 40 105 0 21 Sep 2022
A smooth basis for atomistic machine learning Filippo Bigi Kevin K. Huguenin-Dumittan Michele Ceriotti D. Manolopoulos 27 6 0 05 Sep 2022
Ab-initio quantum chemistry with neural-network wavefunctions J. Hermann J. Spencer Kenny Choo Antonio Mezzacapo W. Foulkes David Pfau Giuseppe Carleo Frank Noé AI4CE 37 73 0 26 Aug 2022
A Feedforward Unitary Equivariant Neural Network P. Ma Terence Chan 26 4 0 25 Aug 2022
Domain-informed graph neural networks: a quantum chemistry case study Jay Morgan A. Paiement C. Klinke GNN 32 4 0 25 Aug 2022
Accelerating discrete dislocation dynamics simulations with graph neural networks N. Bertin Fei Zhou AI4CE 23 9 0 05 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 50 373 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
Multiscale Neural Operator: Learning Fast and Grid-independent PDE Solvers Björn Lütjens Catherine H. Crawford C. Watson C. Hill Dava Newman AI4CE 11 9 0 23 Jul 2022
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery Chenru Duan Aditya Nandy Ralf Meyer N. Arunachalam Heather J. Kulik 16 15 0 21 Jul 2022
e3nn: Euclidean Neural Networks Mario Geiger Tess E. Smidt 46 173 0 18 Jul 2022
$Image to Icosahedral Projection for $\mathrm{SO}(3)$ Object Reasoning from Single-View Images$ Image to Icosahedral Projection for $\mathrm{SO}(3)$ Object Reasoning from Single-View Images David M. Klee Ondrej Biza Robert W. Platt Robin G. Walters 26 4 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 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 87 216 0 23 Jun 2022
CoSP: Co-supervised pretraining of pocket and ligand Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 26 19 0 23 Jun 2022
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts Richard Tran Janice Lan Muhammed Shuaibi Brandon M. Wood Siddharth Goyal ... Jehad Abed Oleksandr Voznyy Edward H. Sargent Zachary W. Ulissi C. L. Zitnick 33 173 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 41 89 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 47 441 0 15 Jun 2022
Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem Brian L. Trippe Jason Yim D. Tischer D. Baker Tamara Broderick Regina Barzilay Tommi Jaakkola DiffM 14 231 0 08 Jun 2022
Long Scale Error Control in Low Light Image and Video Enhancement Using Equivariance Sara Aghajanzadeh David A. Forsyth 19 3 0 02 Jun 2022
Torsional Diffusion for Molecular Conformer Generation Bowen Jing Gabriele Corso Jeffrey Chang Regina Barzilay Tommi Jaakkola DiffM BDL 29 259 0 01 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 25 121 0 31 May 2022
Sampling-free Inference for Ab-Initio Potential Energy Surface Networks Nicholas Gao Stephan Günnemann DiffM 44 18 0 30 May 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 27 44 0 28 May 2022
EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures Alex Morehead Xiao Chen Tianqi Wu Jian Liu Jianlin Cheng 44 7 0 20 May 2022