# Symmetry-Breaking De Novo Crystal Generation via Markovian Jump Diffusion

arXiv: https://arxiv.org/abs/2608.13457 · HTML: https://mlsanity.com/paper/2608.13457/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 17 of its 37 references that are in the map.
- First posted on arXiv 13 Aug 2026.

## Builds on (most cited first, 17 of 17)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [Denoising Diffusion Implicit Models](https://mlsanity.com/paper/2010.02502/) (2020)
- [Deep Unsupervised Learning using Nonequilibrium Thermodynamics](https://mlsanity.com/paper/1503.03585/) (2015)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Auto-Encoding Variational Bayes](https://mlsanity.com/paper/1312.6114/) (2013)
- [Structured Denoising Diffusion Models in Discrete State-Spaces](https://mlsanity.com/paper/2107.03006/) (2021)
- [A Continuous Time Framework for Discrete Denoising Models](https://mlsanity.com/paper/2205.14987/) (2022)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [FlowMM: Generating Materials with Riemannian Flow Matching](https://mlsanity.com/paper/2406.04713/) (2024)
- [Space Group Constrained Crystal Generation](https://mlsanity.com/paper/2402.03992/) (2024)
- [SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models](https://mlsanity.com/paper/2502.03638/) (2025)
- [Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions](https://mlsanity.com/paper/2308.14920/) (2023)
- [Wyckoff Transformer: Generation of Symmetric Crystals](https://mlsanity.com/paper/2503.02407/) (2025)
- [Space Group Equivariant Crystal Diffusion](https://mlsanity.com/paper/2505.10994/) (2025)
- [Space Group Conditional Flow Matching](https://mlsanity.com/paper/2509.23822/) (2025)
- [MiAD: Mirage Atom Diffusion for De Novo Crystal Generation](https://mlsanity.com/paper/2511.14426/) (2025)

## Abstract (arXiv)

Generating crystals has recently attracted significant interest due to their broad applications in materials science. However, existing generative models struggle to produce complete crystallographic specifications, limiting their ability to capture global symmetry and structural dependencies. In particular, current state-of-the-art approaches generate crystals only up to site symmetries and rely on sampling space groups from empirical distributions during generation. Inspired by spontaneous symmetry breaking in physics, where crystals break symmetries under external conditions, we propose a novel diffusion-based framework that generates full structure specifications by reversing from the lowest-symmetry priors. Our method leverages a Markovian jump-diffusion process to model these symmetry-breaking dynamics, enabling it to traverse different space groups in a physically motivated manner. Our model, dubbed Symmetry-breaking Crystal Diffusion (SbCD), introduces a principled approach to explicitly incorporate inter-space-group transitions into the generative process. In de novo generation experiments on MP20 and MPTS-52, SbCD outperforms its symmetry-preserving counterpart by a substantial margin, offering a promising perspective for generative modeling of crystalline materials.