# Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing

arXiv: https://arxiv.org/abs/2405.14253 · HTML: https://mlsanity.com/paper/2405.14253/

## Key facts

- Cited by 13 papers in the map (data through 14 Oct 2026).
- Builds on 40 of its 92 references that are in the map.
- First posted on arXiv 23 May 2024.

## Builds on (most cited first, 30 of 40)

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Geometric deep learning: going beyond Euclidean data](https://mlsanity.com/paper/1611.08097/) (2016)
- [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)
- [On the Convergence of Adam and Beyond](https://mlsanity.com/paper/1904.09237/) (2019)
- [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)
- [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)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Representation Learning on Graphs: Methods and Applications](https://mlsanity.com/paper/1709.05584/) (2017)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Deep Learning on Graphs: A Survey](https://mlsanity.com/paper/1812.04202/) (2018)
- [3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data](https://mlsanity.com/paper/1807.02547/) (2018)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Cormorant: Covariant Molecular Neural Networks](https://mlsanity.com/paper/1906.04015/) (2019)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [Geometric and Physical Quantities Improve E(3) Equivariant Message Passing](https://mlsanity.com/paper/2110.02905/) (2021)
- [Machine Learning Force Fields](https://mlsanity.com/paper/2010.07067/) (2020)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials](https://mlsanity.com/paper/2202.02541/) (2022)
- [Spherical Message Passing for 3D Graph Networks](https://mlsanity.com/paper/2102.05013/) (2021)
- [Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs](https://mlsanity.com/paper/2302.03655/) (2023)
- [A Gentle Introduction to Deep Learning for Graphs](https://mlsanity.com/paper/1912.12693/) (2019)
- [The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials](https://mlsanity.com/paper/2205.06643/) (2022)
- [On the Expressive Power of Geometric Graph Neural Networks](https://mlsanity.com/paper/2301.09308/) (2023)
- [A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems](https://mlsanity.com/paper/2312.07511/) (2023)

## Built on by (most cited first, 13 of 13)

- [Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks](https://mlsanity.com/paper/2502.14546/) (2025)
- [The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products](https://mlsanity.com/paper/2506.13523/) (2025)
- [Learning (Approximately) Equivariant Networks via Constrained Optimization](https://mlsanity.com/paper/2505.13631/) (2025)
- [High-Rank Irreducible Cartesian Tensor Decomposition and Bases of Equivariant Spaces](https://mlsanity.com/paper/2412.18263/) (2024)
- [Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space](https://mlsanity.com/paper/2509.14961/) (2025)
- [Rao-Blackwell Gradient Estimators for Equivariant Denoising Diffusion](https://mlsanity.com/paper/2502.09890/) (2025)
- [A Cartesian-3j Framework for Machine Learning Interatomic Potentials](https://mlsanity.com/paper/2512.16882/) (2025)
- [Geometric Kolmogorov-Arnold Superposition Theorem](https://mlsanity.com/paper/2502.16664/) (2025)
- [Fast, Modular, and Differentiable Framework for Machine Learning-Enhanced Molecular Simulations](https://mlsanity.com/paper/2503.20541/) (2025)
- [Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials](https://mlsanity.com/paper/2606.29584/) (2026)
- [Performance of universal machine-learned potentials with explicit long-range interactions in biomolecular simulations](https://mlsanity.com/paper/2508.10841/) (2025)
- [Learning 3D Anisotropic Noise Distributions Improves Molecular Force Field Modeling](https://mlsanity.com/paper/2510.22123/) (2025)
- [The parity gap in crystal tensor prediction](https://mlsanity.com/paper/2608.18714/) (2026)

## Abstract (arXiv)

The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic potentials achieve accuracy on par with ab initio and first-principles methods at a fraction of their computational cost. The success of machine-learned interatomic potentials arises from integrating inductive biases such as equivariance to group actions on an atomic system, e.g., equivariance to rotations and reflections. In particular, the field has notably advanced with the emergence of equivariant message passing. Most of these models represent an atomic system using spherical tensors, tensor products of which require complicated numerical coefficients and can be computationally demanding. Cartesian tensors offer a promising alternative, though state-of-the-art methods lack flexibility in message-passing mechanisms, restricting their architectures and expressive power. This work explores higher-rank irreducible Cartesian tensors to address these limitations. We integrate irreducible Cartesian tensor products into message-passing neural networks and prove the equivariance and traceless property of the resulting layers. Through empirical evaluations on various benchmark data sets, we consistently observe on-par or better performance than that of state-of-the-art spherical and Cartesian models.