# Topology-Stratified Materials Discovery with A Flow-Based Generative Model

arXiv: https://arxiv.org/abs/2609.26547 · HTML: https://mlsanity.com/paper/2609.26547/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 10 of its 162 references that are in the map.
- First posted on arXiv 22 Sep 2026.

## Builds on (most cited first, 10 of 10)

- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [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)
- [Space Group Informed Transformer for Crystalline Materials Generation](https://mlsanity.com/paper/2403.15734/) (2024)
- [Wyckoff Transformer: Generation of Symmetric Crystals](https://mlsanity.com/paper/2503.02407/) (2025)
- [Towards Symmetry-Aware Generation of Periodic Materials](https://mlsanity.com/paper/2307.02707/) (2023)
- [WyckoffDiff -- A Generative Diffusion Model for Crystal Symmetry](https://mlsanity.com/paper/2502.06485/) (2025)
- [Representing and Learning Functions Invariant Under Crystallographic Groups](https://mlsanity.com/paper/2306.05261/) (2023)

## Abstract (arXiv)

Accurate generation of crystal structures is the foundation to the discovery of high-performance materials for extreme-environment applications, such as aerospace, additive manufacturing, and fusion energy systems. Although generative modeling has emerged as a promising approach for crystal design, its performance remains limited by the complex crystal structures and diverse chemical compositions. In this work, we develop UFO-MGen, a universal flow-based generative model that learns topological features of Wyckoff representations and leverages this information to accurately generate crystals across vast structural and chemical spaces. Compared with state-of-the-art generative models, UFO-MGen achieves the highest crystal generation success rate under a rigorous multi-stability evaluation framework, the highest SUN (stable, unique, novel) rate, and a remarkable extrapolation capability that has not been reported by previous models. Furthermore, a fine-tuning module is implemented to UFO-MGen for property-constrained crystal generation, enabling the inverse materials design toward target properties. The UFO-MGen opens a new avenue for accelerated materials discovery and providing a foundation for universal materials intelligence.