# CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks

arXiv: https://arxiv.org/abs/2501.08998 · HTML: https://mlsanity.com/paper/2501.08998/

## Key facts

- Cited by 5 papers in the map (data through 14 Oct 2026).
- Builds on 30 of its 87 references that are in the map.
- First posted on arXiv 15 Jan 2025.

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

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [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)
- [Classifier-Free Diffusion Guidance](https://mlsanity.com/paper/2207.12598/) (2022)
- [Generative Modeling by Estimating Gradients of the Data Distribution](https://mlsanity.com/paper/1907.05600/) (2019)
- [Elucidating the Design Space of Diffusion-Based Generative Models](https://mlsanity.com/paper/2206.00364/) (2022)
- [Structured Denoising Diffusion Models in Discrete State-Spaces](https://mlsanity.com/paper/2107.03006/) (2021)
- [Relational inductive biases, deep learning, and graph networks](https://mlsanity.com/paper/1806.01261/) (2018)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [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)
- [Analytic-DPM: an Analytic Estimate of the Optimal Reverse Variance in Diffusion Probabilistic Models](https://mlsanity.com/paper/2201.06503/) (2022)
- [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)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Torsional Diffusion for Molecular Conformer Generation](https://mlsanity.com/paper/2206.01729/) (2022)
- [Riemannian Score-Based Generative Modelling](https://mlsanity.com/paper/2202.02763/) (2022)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [Geometric Latent Diffusion Models for 3D Molecule Generation](https://mlsanity.com/paper/2305.01140/) (2023)
- [3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction](https://mlsanity.com/paper/2303.03543/) (2023)
- [Learning to Efficiently Sample from Diffusion Probabilistic Models](https://mlsanity.com/paper/2106.03802/) (2021)
- [FlowMM: Generating Materials with Riemannian Flow Matching](https://mlsanity.com/paper/2406.04713/) (2024)
- [Fine-Tuned Language Models Generate Stable Inorganic Materials as Text](https://mlsanity.com/paper/2402.04379/) (2024)
- [Learning Neural Generative Dynamics for Molecular Conformation Generation](https://mlsanity.com/paper/2102.10240/) (2021)
- [Space Group Constrained Crystal Generation](https://mlsanity.com/paper/2402.03992/) (2024)
- [FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions](https://mlsanity.com/paper/2410.23405/) (2024)
- [Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling](https://mlsanity.com/paper/2308.02165/) (2023)
- [Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers](https://mlsanity.com/paper/2406.09263/) (2024)
- [StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks](https://mlsanity.com/paper/2306.12818/) (2023)
- [Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites](https://mlsanity.com/paper/2403.06955/) (2024)

## Built on by (most cited first, 5 of 5)

- [All that structure matches does not glitter](https://mlsanity.com/paper/2509.12178/) (2025)
- [Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey](https://mlsanity.com/paper/2505.16379/) (2025)
- [Open Materials Generation with Inference-Time Reinforcement Learning](https://mlsanity.com/paper/2602.00424/) (2026)
- [Multimodal Crystal Flow: Any-to-Any Modality Generation for Unified Crystal Modeling](https://mlsanity.com/paper/2602.20210/) (2026)
- [Deep Generative Crystal Structure Prediction: A Benchmark Study and a Controlled Test of Prototype Dependence](https://mlsanity.com/paper/2609.26502/) (2026)

## Abstract (arXiv)

Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based generative model on Riemannian manifolds that proposes novel crystal configurations and can predict stable phases validated by density functional theory. The crystal properties, such as fractional coordinates, atomic types, and lattice matrices, are represented on suitable Riemannian manifolds, ensuring that new predictions generated through the diffusion process preserve the periodicity of crystal structures. We incorporate an equivariant graph neural network to also account for rotational and translational symmetries during the generation process. CrystalGRW demonstrates the ability to generate realistic crystal structures that are close to their ground states with accuracy comparable to existing models, while also enabling conditional control, such as specifying a desired crystallographic point group. These features help accelerate materials discovery and inverse design by offering stable, symmetry-consistent crystal candidates for experimental validation.