# SE(3) Equivariant Graph Neural Networks with Complete Local Frames

arXiv: https://arxiv.org/abs/2110.14811 · HTML: https://mlsanity.com/paper/2110.14811/

## Key facts

- Cited by 76 papers in the map (data through 14 Oct 2026).
- Builds on 53 of its 75 references that are in the map.
- First posted on arXiv 26 Oct 2021.

## Builds on (most cited first, 30 of 53)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Generative Modeling by Estimating Gradients of the Data Distribution](https://mlsanity.com/paper/1907.05600/) (2019)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [Improved Techniques for Training Score-Based Generative Models](https://mlsanity.com/paper/2006.09011/) (2020)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Deep Learning and the Information Bottleneck Principle](https://mlsanity.com/paper/1503.02406/) (2015)
- [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)
- [Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification](https://mlsanity.com/paper/2009.03509/) (2020)
- [Spherical CNNs](https://mlsanity.com/paper/1801.10130/) (2018)
- [General E(2)-Equivariant Steerable CNNs](https://mlsanity.com/paper/1911.08251/) (2019)
- [3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data](https://mlsanity.com/paper/1807.02547/) (2018)
- [Invariant and Equivariant Graph Networks](https://mlsanity.com/paper/1812.09902/) (2018)
- [Steerable CNNs](https://mlsanity.com/paper/1612.08498/) (2016)
- [Vector Neurons: A General Framework for SO(3)-Equivariant Networks](https://mlsanity.com/paper/2104.12229/) (2021)
- [On the Generalization of Equivariance and Convolution in Neural Networks to the Action of Compact Groups](https://mlsanity.com/paper/1802.03690/) (2018)
- [Harmonic Networks: Deep Translation and Rotation Equivariance](https://mlsanity.com/paper/1612.04642/) (2016)
- [Cormorant: Covariant Molecular Neural Networks](https://mlsanity.com/paper/1906.04015/) (2019)
- [Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data](https://mlsanity.com/paper/2002.12880/) (2020)
- [GEOM: Energy-annotated molecular conformations for property prediction and molecular generation](https://mlsanity.com/paper/2006.05531/) (2020)
- [A General Theory of Equivariant CNNs on Homogeneous Spaces](https://mlsanity.com/paper/1811.02017/) (2018)
- [Geometric and Physical Quantities Improve E(3) Equivariant Message Passing](https://mlsanity.com/paper/2110.02905/) (2021)
- [Learning Steerable Filters for Rotation Equivariant CNNs](https://mlsanity.com/paper/1711.07289/) (2017)

## Built on by (most cited first, 30 of 76)

- [A Survey on Vision-Language-Action Models for Embodied AI](https://mlsanity.com/paper/2405.14093/) (2024)
- [Structure-based Drug Design with Equivariant Diffusion Models](https://mlsanity.com/paper/2210.13695/) (2022)
- [Equivariance with Learned Canonicalization Functions](https://mlsanity.com/paper/2211.06489/) (2022)
- [On the Expressive Power of Geometric Graph Neural Networks](https://mlsanity.com/paper/2301.09308/) (2023)
- [Diffusion-EDFs: Bi-equivariant Denoising Generative Modeling on SE(3) for Visual Robotic Manipulation](https://mlsanity.com/paper/2309.02685/) (2023)
- [A new perspective on building efficient and expressive 3D equivariant graph neural networks](https://mlsanity.com/paper/2304.04757/) (2023)
- [Equivariant Frames and the Impossibility of Continuous Canonicalization](https://mlsanity.com/paper/2402.16077/) (2024)
- [ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation](https://mlsanity.com/paper/2410.22388/) (2024)
- [Equivariant Graph Neural Operator for Modeling 3D Dynamics](https://mlsanity.com/paper/2401.11037/) (2024)
- [Geometry-Complete Diffusion for 3D Molecule Generation and Optimization](https://mlsanity.com/paper/2302.04313/) (2023)
- [A Systematic Survey of Chemical Pre-trained Models](https://mlsanity.com/paper/2210.16484/) (2022)
- [A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining](https://mlsanity.com/paper/2305.18407/) (2023)
- [Direct Molecular Conformation Generation](https://mlsanity.com/paper/2202.01356/) (2022)
- [Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model](https://mlsanity.com/paper/2304.06174/) (2023)
- [A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications](https://mlsanity.com/paper/2403.00485/) (2024)
- [Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling](https://mlsanity.com/paper/2410.07974/) (2024)
- [Advances in machine-learning-based sampling motivated by lattice quantum chromodynamics](https://mlsanity.com/paper/2309.01156/) (2023)
- [Uncovering Neural Scaling Laws in Molecular Representation Learning](https://mlsanity.com/paper/2309.15123/) (2023)
- [Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials](https://mlsanity.com/paper/2306.09375/) (2023)
- [Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency](https://mlsanity.com/paper/2406.07598/) (2024)
- [Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks?](https://mlsanity.com/paper/2410.11443/) (2024)
- [Geometry-Complete Perceptron Networks for 3D Molecular Graphs](https://mlsanity.com/paper/2211.02504/) (2022)
- [FEAT: Free energy Estimators with Adaptive Transport](https://mlsanity.com/paper/2504.11516/) (2025)
- [Beyond Canonicalization: How Tensorial Messages Improve Equivariant Message Passing](https://mlsanity.com/paper/2405.15389/) (2024)
- [Geometric Trajectory Diffusion Models](https://mlsanity.com/paper/2410.13027/) (2024)
- [Graph Neural Network with Local Frame for Molecular Potential Energy Surface](https://mlsanity.com/paper/2208.00716/) (2022)
- [Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems](https://mlsanity.com/paper/2502.19227/) (2025)
- [E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products](https://mlsanity.com/paper/2501.19216/) (2025)
- [Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity](https://mlsanity.com/paper/2502.01171/) (2025)
- [A Flexible Diffusion Model](https://mlsanity.com/paper/2206.10365/) (2022)

## Abstract (arXiv)

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this symmetry into deep neural networks, which has been shown to improve the generalization performance and data efficiency for downstream tasks. Constructing an equivariant neural network generally brings high computational costs to ensure expressiveness. Therefore, how to better trade-off the expressiveness and computational efficiency plays a core role in the design of the equivariant deep learning models. In this paper, we propose a framework to construct SE(3) equivariant graph neural networks that can approximate the geometric quantities efficiently. Inspired by differential geometry and physics, we introduce equivariant local complete frames to graph neural networks, such that tensor information at given orders can be projected onto the frames. The local frame is constructed to form an orthonormal basis that avoids direction degeneration and ensure completeness. Since the frames are built only by cross product operations, our method is computationally efficient. We evaluate our method on two tasks: Newton mechanics modeling and equilibrium molecule conformation generation. Extensive experimental results demonstrate that our model achieves the best or competitive performance in two types of datasets.