# MiAD: Mirage Atom Diffusion for De Novo Crystal Generation

arXiv: https://arxiv.org/abs/2511.14426 · HTML: https://mlsanity.com/paper/2511.14426/

## Key facts

- Cited by 4 papers in the map (data through 14 Oct 2026).
- Placed in Flow matching, time series and science, one of 14 directions in Diffusion models.
- Builds on 36 of its 56 references that are in the map.
- First posted on arXiv 18 Nov 2025.

## Placed in

- Diffusion models / [Flow matching, time series and science](https://mlsanity.com/diffusion/flow-matching-time-series-and-science/)

## Builds on (most cited first, 30 of 36)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [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)
- [A Style-Based Generator Architecture for Generative Adversarial Networks](https://mlsanity.com/paper/1812.04948/) (2018)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Structured Denoising Diffusion Models in Discrete State-Spaces](https://mlsanity.com/paper/2107.03006/) (2021)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [Score-based Generative Modeling in Latent Space](https://mlsanity.com/paper/2106.05931/) (2021)
- [Argmax Flows and Multinomial Diffusion: Learning Categorical Distributions](https://mlsanity.com/paper/2102.05379/) (2021)
- [Tackling the Generative Learning Trilemma with Denoising Diffusion GANs](https://mlsanity.com/paper/2112.07804/) (2021)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Flow Matching on General Geometries](https://mlsanity.com/paper/2302.03660/) (2023)
- [Riemannian Score-Based Generative Modelling](https://mlsanity.com/paper/2202.02763/) (2022)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [Equivariant flow matching](https://mlsanity.com/paper/2306.15030/) (2023)
- [Riemannian Diffusion Models](https://mlsanity.com/paper/2208.07949/) (2022)
- [FlowMM: Generating Materials with Riemannian Flow Matching](https://mlsanity.com/paper/2406.04713/) (2024)
- [MatterGen: a generative model for inorganic materials design](https://mlsanity.com/paper/2312.03687/) (2023)
- [Fine-Tuned Language Models Generate Stable Inorganic Materials as Text](https://mlsanity.com/paper/2402.04379/) (2024)
- [All-atom Diffusion Transformers: Unified generative modelling of molecules and materials](https://mlsanity.com/paper/2503.03965/) (2025)
- [Space Group Constrained Crystal Generation](https://mlsanity.com/paper/2402.03992/) (2024)
- [Scalable Diffusion for Materials Generation](https://mlsanity.com/paper/2311.09235/) (2023)
- [FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions](https://mlsanity.com/paper/2410.23405/) (2024)
- [Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models](https://mlsanity.com/paper/2410.12771/) (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)
- [Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions](https://mlsanity.com/paper/2308.14920/) (2023)
- [Crystal-GFN: sampling crystals with desirable properties and constraints](https://mlsanity.com/paper/2310.04925/) (2023)
- [Wyckoff Transformer: Generation of Symmetric Crystals](https://mlsanity.com/paper/2503.02407/) (2025)

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

- [Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials](https://mlsanity.com/paper/2602.22251/) (2026)
- [Symmetry-Breaking De Novo Crystal Generation via Markovian Jump Diffusion](https://mlsanity.com/paper/2608.13457/) (2026)
- [GLASS: Global Latent Aggregation with Slot-based Set Decoding for Scalable All-Atom Crystal Generation](https://mlsanity.com/paper/2609.37158/) (2026)
- [OxiGen: Oxidation-State-Aware Crystal Generation](https://mlsanity.com/paper/2610.08296/) (2026)

## Abstract (arXiv)

In recent years, diffusion-based models have demonstrated exceptional performance in searching for simultaneously stable, unique, and novel (S.U.N.) crystalline materials. However, most of these models don't have the ability to change the number of atoms in the crystal during the generation process, which limits the variability of model sampling trajectories. In this paper, we demonstrate the severity of this restriction and introduce a simple yet powerful technique, mirage infusion, which enables diffusion models to change the state of the atoms that make up the crystal from existent to non-existent (mirage) and vice versa. We show that this technique improves model quality by up to x2.5 compared to the same model without this modification. The resulting model, Mirage Atom Diffusion (MiAD), is an equivariant joint diffusion model for de novo crystal generation that is capable of altering the number of atoms during the generation process. MiAD achieves an 8.2% S.U.N. rate on the MP-20 dataset, which substantially exceeds existing state-of-the-art approaches. Code: https://github.com/andrey-okhotin/miad.git