# Composable Crystals: Controllable Materials Discovery via Concept Learning

arXiv: https://arxiv.org/abs/2605.14769 · HTML: https://mlsanity.com/paper/2605.14769/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 32 of its 43 references that are in the map.
- First posted on arXiv 14 May 2026.

## Builds on (most cited first, 30 of 32)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale](https://mlsanity.com/paper/2010.11929/) (2020)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [Deep Unsupervised Learning using Nonequilibrium Thermodynamics](https://mlsanity.com/paper/1503.03585/) (2015)
- [Scalable Diffusion Models with Transformers](https://mlsanity.com/paper/2212.09748/) (2022)
- [Classifier-Free Diffusion Guidance](https://mlsanity.com/paper/2207.12598/) (2022)
- [Neural Discrete Representation Learning](https://mlsanity.com/paper/1711.00937/) (2017)
- [GPT-4o System Card](https://mlsanity.com/paper/2410.21276/) (2024)
- [Improved Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2102.09672/) (2021)
- [On Layer Normalization in the Transformer Architecture](https://mlsanity.com/paper/2002.04745/) (2020)
- [A Generalization of Transformer Networks to Graphs](https://mlsanity.com/paper/2012.09699/) (2020)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Geometric Latent Diffusion Models for 3D Molecule Generation](https://mlsanity.com/paper/2305.01140/) (2023)
- [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)
- [Specformer: Spectral Graph Neural Networks Meet Transformers](https://mlsanity.com/paper/2303.01028/) (2023)
- [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)
- [Skill-Mix: a Flexible and Expandable Family of Evaluations for AI models](https://mlsanity.com/paper/2310.17567/) (2023)
- [ConceptMix: A Compositional Image Generation Benchmark with Controllable Difficulty](https://mlsanity.com/paper/2408.14339/) (2024)
- [FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions](https://mlsanity.com/paper/2410.23405/) (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)
- [Can Large Language Models Improve the Adversarial Robustness of Graph Neural Networks?](https://mlsanity.com/paper/2408.08685/) (2024)
- [Space Group Equivariant Crystal Diffusion](https://mlsanity.com/paper/2505.10994/) (2025)
- [LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation](https://mlsanity.com/paper/2510.23040/) (2025)

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

- [Let CSP Be Your ANCHOR: Adaptive Crystal Search over Frozen Structure Priors](https://mlsanity.com/paper/2609.33407/) (2026)

## Abstract (arXiv)

De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control over how generated structures move beyond the observed distribution. In this paper, we introduce a concept-based compositional framework for crystal generation. We train a vector-quantized variational autoencoder to automatically discover a shared set of reusable crystal concepts, which serve as building blocks for guided generation. These learned concepts naturally exhibit interpretability from both local atomic environments and global symmetry patterns, and generalize to crystals from different distributions. By recombining such concepts, our framework enables controllable exploration of novel crystals beyond the training distribution, rather than relying solely on unconstrained random sampling. To further improve composition efficiency, we introduce a composition generator and iteratively refine it using high-quality samples generated by the model itself. The resulting concept compositions are then used to condition downstream crystal generation. Numerical experiments on MP-20 and Alex-MP-20 show that compositing concepts separately increase base model up to 53.2% and 51.7% on V.S.U.N metric, with particular gains in novelty.