# Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

arXiv: https://arxiv.org/abs/2206.11990 · HTML: https://mlsanity.com/paper/2206.11990/

## Key facts

- Cited by 264 papers in the map (data through 14 Oct 2026).
- Builds on 69 of its 92 references that are in the map.
- First posted on arXiv 23 Jun 2022.

## Builds on (most cited first, 30 of 69)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding](https://mlsanity.com/paper/1810.04805/) (2018)
- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale](https://mlsanity.com/paper/2010.11929/) (2020)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [ImageNet Large Scale Visual Recognition Challenge](https://mlsanity.com/paper/1409.0575/) (2014)
- [End-to-End Object Detection with Transformers](https://mlsanity.com/paper/2005.12872/) (2020)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [Layer Normalization](https://mlsanity.com/paper/1607.06450/) (2016)
- [Training data-efficient image transformers & distillation through attention](https://mlsanity.com/paper/2012.12877/) (2020)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [wav2vec 2.0: A Framework for Self-Supervised Learning of Speech Representations](https://mlsanity.com/paper/2006.11477/) (2020)
- [MobileNets: Efficient Convolutional Neural Networks for Mobile Vision Applications](https://mlsanity.com/paper/1704.04861/) (2017)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [Open Graph Benchmark: Datasets for Machine Learning on Graphs](https://mlsanity.com/paper/2005.00687/) (2020)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [Transformers in Vision: A Survey](https://mlsanity.com/paper/2101.01169/) (2021)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Sigmoid-Weighted Linear Units for Neural Network Function Approximation in Reinforcement Learning](https://mlsanity.com/paper/1702.03118/) (2017)
- [Learning to Simulate Complex Physics with Graph Networks](https://mlsanity.com/paper/2002.09405/) (2020)
- [How Attentive are Graph Attention Networks?](https://mlsanity.com/paper/2105.14491/) (2021)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [A Generalization of Transformer Networks to Graphs](https://mlsanity.com/paper/2012.09699/) (2020)
- [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)

## Built on by (most cited first, 30 of 264)

- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [Equivariant flow matching](https://mlsanity.com/paper/2306.15030/) (2023)
- [SGFormer: Simplifying and Empowering Transformers for Large-Graph Representations](https://mlsanity.com/paper/2306.10759/) (2023)
- [Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs](https://mlsanity.com/paper/2302.03655/) (2023)
- [MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation](https://mlsanity.com/paper/2302.09048/) (2023)
- [Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations](https://mlsanity.com/paper/2210.07237/) (2022)
- [Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction](https://mlsanity.com/paper/2502.12147/) (2025)
- [Attending to Graph Transformers](https://mlsanity.com/paper/2302.04181/) (2023)
- [A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems](https://mlsanity.com/paper/2312.07511/) (2023)
- [Orb: A Fast, Scalable Neural Network Potential](https://mlsanity.com/paper/2410.22570/) (2024)
- [Diffusion-EDFs: Bi-equivariant Denoising Generative Modeling on SE(3) for Visual Robotic Manipulation](https://mlsanity.com/paper/2309.02685/) (2023)
- [Does equivariance matter at scale?](https://mlsanity.com/paper/2410.23179/) (2024)
- [Geometric Algebra Transformer](https://mlsanity.com/paper/2305.18415/) (2023)
- [A new perspective on building efficient and expressive 3D equivariant graph neural networks](https://mlsanity.com/paper/2304.04757/) (2023)
- [Transferable Boltzmann Generators](https://mlsanity.com/paper/2406.14426/) (2024)
- [SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching](https://mlsanity.com/paper/2406.07266/) (2024)
- [3D molecule generation by denoising voxel grids](https://mlsanity.com/paper/2306.07473/) (2023)
- [The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains](https://mlsanity.com/paper/2410.24169/) (2024)
- [From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction](https://mlsanity.com/paper/2310.16802/) (2023)
- [SE(3) Equivariant Augmented Coupling Flows](https://mlsanity.com/paper/2308.10364/) (2023)
- [Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products](https://mlsanity.com/paper/2401.10216/) (2024)
- [Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions](https://mlsanity.com/paper/2308.14920/) (2023)
- [Complete and Efficient Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2403.11857/) (2024)
- [A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications](https://mlsanity.com/paper/2403.00485/) (2024)
- [QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules](https://mlsanity.com/paper/2306.09549/) (2023)
- [ET-SEED: Efficient Trajectory-Level SE(3) Equivariant Diffusion Policy](https://mlsanity.com/paper/2411.03990/) (2024)
- [Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science](https://mlsanity.com/paper/2305.14247/) (2023)
- [Uncovering Neural Scaling Laws in Molecular Representation Learning](https://mlsanity.com/paper/2309.15123/) (2023)
- [Improving Equivariant Model Training via Constraint Relaxation](https://mlsanity.com/paper/2408.13242/) (2024)
- [GeoTransolver: Learning Physics on Irregular Domains Using Multi-scale Geometry Aware Physics Attention Transformer](https://mlsanity.com/paper/2512.20399/) (2025)

## Abstract (arXiv)

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance and rotational equivariance are considered. In this paper, we demonstrate that Transformers can generalize well to 3D atomistic graphs and present Equiformer, a graph neural network leveraging the strength of Transformer architectures and incorporating SE(3)/E(3)-equivariant features based on irreducible representations (irreps). First, we propose a simple and effective architecture by only replacing original operations in Transformers with their equivariant counterparts and including tensor products. Using equivariant operations enables encoding equivariant information in channels of irreps features without complicating graph structures. With minimal modifications to Transformers, this architecture has already achieved strong empirical results. Second, we propose a novel attention mechanism called equivariant graph attention, which improves upon typical attention in Transformers through replacing dot product attention with multi-layer perceptron attention and including non-linear message passing. With these two innovations, Equiformer achieves competitive results to previous models on QM9, MD17 and OC20 datasets.