# A Generation Framework with Strict Constraints for Crystal Materials Design

arXiv: https://arxiv.org/abs/2411.08464 · HTML: https://mlsanity.com/paper/2411.08464/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 23 of its 51 references that are in the map.
- First posted on arXiv 13 Nov 2024.

## Builds on (most cited first, 23 of 23)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [The Llama 3 Herd of Models](https://mlsanity.com/paper/2407.21783/) (2024)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [GPT-4o System Card](https://mlsanity.com/paper/2410.21276/) (2024)
- [Qwen Technical Report](https://mlsanity.com/paper/2309.16609/) (2023)
- [Gemini 1.5: Unlocking multimodal understanding across millions of tokens of context](https://mlsanity.com/paper/2403.05530/) (2024)
- [LlamaFactory: Unified Efficient Fine-Tuning of 100+ Language Models](https://mlsanity.com/paper/2403.13372/) (2024)
- [ChatGLM: A Family of Large Language Models from GLM-130B to GLM-4 All Tools](https://mlsanity.com/paper/2406.12793/) (2024)
- [GLM: General Language Model Pretraining with Autoregressive Blank Infilling](https://mlsanity.com/paper/2103.10360/) (2021)
- [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)
- [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)
- [Space Group Constrained Crystal Generation](https://mlsanity.com/paper/2402.03992/) (2024)
- [Scalable Diffusion for Materials Generation](https://mlsanity.com/paper/2311.09235/) (2023)
- [An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties](https://mlsanity.com/paper/2005.07609/) (2020)
- [LLMatDesign: Autonomous Materials Discovery with Large Language Models](https://mlsanity.com/paper/2406.13163/) (2024)
- [Space Group Informed Transformer for Crystalline Materials Generation](https://mlsanity.com/paper/2403.15734/) (2024)
- [CrystalGAN: Learning to Discover Crystallographic Structures with Generative Adversarial Networks](https://mlsanity.com/paper/1810.11203/) (2018)
- [Machine Learning for a Sustainable Energy Future](https://mlsanity.com/paper/2210.10391/) (2022)
- [Large-scale machine-learning-assisted exploration of the whole materials space](https://mlsanity.com/paper/2210.00579/) (2022)
- [MatChat: A Large Language Model and Application Service Platform for Materials Science](https://mlsanity.com/paper/2310.07197/) (2023)

## Built on by (most cited first, 1 of 1)

- [Fourier Transformers for Latent Crystallographic Diffusion and Generative Modeling](https://mlsanity.com/paper/2602.12045/) (2026)

## Abstract (arXiv)

The design of crystal materials plays a critical role in areas such as new energy development, biomedical engineering, and semiconductors. Recent advances in data-driven methods have enabled the generation of diverse crystal structures. However, most existing approaches still rely on random sampling without strict constraints, requiring multiple post-processing steps to identify stable candidates with the desired physical and chemical properties. In this work, we present a new constrained generation framework that takes multiple constraints as input and enables the generation of crystal structures with specific chemical and properties. In this framework, intermediate constraints, such as symmetry information and composition ratio, are generated by a constraint generator based on large language models (LLMs), which considers the target properties. These constraints are then used by a subsequent crystal structure generator to ensure that the structure generation process is under control. Our method generates crystal structures with a probability of meeting the target properties that is more than twice that of existing approaches. Furthermore, nearly 100% of the generated crystals strictly adhere to predefined chemical composition, eliminating the risks of supply chain during production.