# E(n) Equivariant Graph Neural Networks

arXiv: https://arxiv.org/abs/2102.09844 · HTML: https://mlsanity.com/paper/2102.09844/

## Key facts

- Cited by 965 papers in the map (data through 14 Oct 2026).
- Builds on 32 of its 42 references that are in the map.
- First posted on arXiv 19 Feb 2021.

## Builds on (most cited first, 30 of 32)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering](https://mlsanity.com/paper/1606.09375/) (2016)
- [Variational Graph Auto-Encoders](https://mlsanity.com/paper/1611.07308/) (2016)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [Spectral Networks and Locally Connected Networks on Graphs](https://mlsanity.com/paper/1312.6203/) (2013)
- [Deep Reinforcement Learning in a Handful of Trials using Probabilistic Dynamics Models](https://mlsanity.com/paper/1805.12114/) (2018)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks](https://mlsanity.com/paper/2006.10503/) (2020)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [Revisiting Point Cloud Classification: A New Benchmark Dataset and Classification Model on Real-World Data](https://mlsanity.com/paper/1908.04616/) (2019)
- [General E(2)-Equivariant Steerable CNNs](https://mlsanity.com/paper/1911.08251/) (2019)
- [GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models](https://mlsanity.com/paper/1802.08773/) (2018)
- [GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders](https://mlsanity.com/paper/1802.03480/) (2018)
- [Neural Relational Inference for Interacting Systems](https://mlsanity.com/paper/1802.04687/) (2018)
- [Steerable CNNs](https://mlsanity.com/paper/1612.08498/) (2016)
- [Neural Network Dynamics for Model-Based Deep Reinforcement Learning with Model-Free Fine-Tuning](https://mlsanity.com/paper/1708.02596/) (2017)
- [Cormorant: Covariant Molecular Neural Networks](https://mlsanity.com/paper/1906.04015/) (2019)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities](https://mlsanity.com/paper/2006.02425/) (2020)
- [Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data](https://mlsanity.com/paper/2002.12880/) (2020)
- [Graphite: Iterative Generative Modeling of Graphs](https://mlsanity.com/paper/1803.10459/) (2018)
- [Graph Normalizing Flows](https://mlsanity.com/paper/1905.13177/) (2019)
- [Visual Interaction Networks](https://mlsanity.com/paper/1706.01433/) (2017)
- [Group Equivariant Stand-Alone Self-Attention For Vision](https://mlsanity.com/paper/2010.00977/) (2020)
- [Equivariant Flows: sampling configurations for multi-body systems with symmetric energies](https://mlsanity.com/paper/1910.00753/) (2019)
- [Covariant Compositional Networks For Learning Graphs](https://mlsanity.com/paper/1801.02144/) (2018)
- [Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties](https://mlsanity.com/paper/2008.08461/) (2020)
- [Equivariant Hamiltonian Flows](https://mlsanity.com/paper/1909.13739/) (2019)

## Built on by (most cited first, 30 of 965)

- [Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges](https://mlsanity.com/paper/2104.13478/) (2021)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation](https://mlsanity.com/paper/2203.02923/) (2022)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Message Passing Neural PDE Solvers](https://mlsanity.com/paper/2202.03376/) (2022)
- [Vector Neurons: A General Framework for SO(3)-Equivariant Networks](https://mlsanity.com/paper/2104.12229/) (2021)
- [A Survey on Vision-Language-Action Models for Embodied AI](https://mlsanity.com/paper/2405.14093/) (2024)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Torsional Diffusion for Molecular Conformer Generation](https://mlsanity.com/paper/2206.01729/) (2022)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Pre-training Molecular Graph Representation with 3D Geometry](https://mlsanity.com/paper/2110.07728/) (2021)
- [Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem](https://mlsanity.com/paper/2206.04119/) (2022)
- [Geometric and Physical Quantities Improve E(3) Equivariant Message Passing](https://mlsanity.com/paper/2110.02905/) (2021)
- [Structure-based Drug Design with Equivariant Diffusion Models](https://mlsanity.com/paper/2210.13695/) (2022)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [Geometric Latent Diffusion Models for 3D Molecule Generation](https://mlsanity.com/paper/2305.01140/) (2023)
- [Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets](https://mlsanity.com/paper/2205.07249/) (2022)
- [TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials](https://mlsanity.com/paper/2202.02541/) (2022)
- [Graph neural networks for materials science and chemistry](https://mlsanity.com/paper/2208.09481/) (2022)
- [3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction](https://mlsanity.com/paper/2303.03543/) (2023)
- [e3nn: Euclidean Neural Networks](https://mlsanity.com/paper/2207.09453/) (2022)
- [Frame Averaging for Invariant and Equivariant Network Design](https://mlsanity.com/paper/2110.03336/) (2021)
- [Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing](https://mlsanity.com/paper/2212.10789/) (2022)
- [E(n) Equivariant Normalizing Flows](https://mlsanity.com/paper/2105.09016/) (2021)
- [Learning Gradient Fields for Molecular Conformation Generation](https://mlsanity.com/paper/2105.03902/) (2021)
- [Protein Representation Learning by Geometric Structure Pretraining](https://mlsanity.com/paper/2203.06125/) (2022)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [3D Infomax improves GNNs for Molecular Property Prediction](https://mlsanity.com/paper/2110.04126/) (2021)
- [A Survey on Graph Neural Networks for Time Series: Forecasting, Classification, Imputation, and Anomaly Detection](https://mlsanity.com/paper/2307.03759/) (2023)
- [EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction](https://mlsanity.com/paper/2202.05146/) (2022)

## Abstract (arXiv)

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.