# Symmetry-Aware Generative Modeling through Learned Canonicalization

arXiv: https://arxiv.org/abs/2501.07773 · HTML: https://mlsanity.com/paper/2501.07773/

## Key facts

- Cited by 4 papers in the map (data through 14 Oct 2026).
- Builds on 38 of its 44 references that are in the map.
- First posted on arXiv 14 Jan 2025.

## Builds on (most cited first, 30 of 38)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [U-Net: Convolutional Networks for Biomedical Image Segmentation](https://mlsanity.com/paper/1505.04597/) (2015)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Deep Unsupervised Learning using Nonequilibrium Thermodynamics](https://mlsanity.com/paper/1503.03585/) (2015)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [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)
- [GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation](https://mlsanity.com/paper/2203.02923/) (2022)
- [Spherical CNNs](https://mlsanity.com/paper/1801.10130/) (2018)
- [General E(2)-Equivariant Steerable CNNs](https://mlsanity.com/paper/1911.08251/) (2019)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data](https://mlsanity.com/paper/1807.02547/) (2018)
- [Vector Neurons: A General Framework for SO(3)-Equivariant Networks](https://mlsanity.com/paper/2104.12229/) (2021)
- [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)
- [Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities](https://mlsanity.com/paper/2006.02425/) (2020)
- [Learning SO(3) Equivariant Representations with Spherical CNNs](https://mlsanity.com/paper/1711.06721/) (2017)
- [Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data](https://mlsanity.com/paper/2002.12880/) (2020)
- [Universal Invariant and Equivariant Graph Neural Networks](https://mlsanity.com/paper/1905.04943/) (2019)
- [Clebsch-Gordan Nets: a Fully Fourier Space Spherical Convolutional Neural Network](https://mlsanity.com/paper/1806.09231/) (2018)
- [Learning Gradient Fields for Molecular Conformation Generation](https://mlsanity.com/paper/2105.03902/) (2021)
- [On the Universality of Invariant Networks](https://mlsanity.com/paper/1901.09342/) (2019)
- [SE(3)-Stochastic Flow Matching for Protein Backbone Generation](https://mlsanity.com/paper/2310.02391/) (2023)
- [Equivariance Through Parameter-Sharing](https://mlsanity.com/paper/1702.08389/) (2017)
- [Geometric Deep Learning on Molecular Representations](https://mlsanity.com/paper/2107.12375/) (2021)
- [Equivariance with Learned Canonicalization Functions](https://mlsanity.com/paper/2211.06489/) (2022)

## Built on by (most cited first, 4 of 4)

- [Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment](https://mlsanity.com/paper/2506.10186/) (2025)
- [Adaptive Canonicalization with Application to Invariant Anisotropic Geometric Networks](https://mlsanity.com/paper/2509.24886/) (2025)
- [Frame-based Equivariant Diffusion Models for 3D Molecular Generation](https://mlsanity.com/paper/2509.19506/) (2025)
- [Energy Loss Functions for Physical Systems](https://mlsanity.com/paper/2511.02087/) (2025)

## Abstract (arXiv)

Generative modeling of symmetric densities has a range of applications in AI for science, from drug discovery to physics simulations. The existing generative modeling paradigm for invariant densities combines an invariant prior with an equivariant generative process. However, we observe that this technique is not necessary and has several drawbacks resulting from the limitations of equivariant networks. Instead, we propose to model a learned slice of the density so that only one representative element per orbit is learned. To accomplish this, we learn a group-equivariant canonicalization network that maps training samples to a canonical pose and train a non-equivariant generative model over these canonicalized samples. We implement this idea in the context of diffusion models. Our preliminary experimental results on molecular modeling are promising, demonstrating improved sample quality and faster inference time.