用可组合的晶体概念生成新结构,提升新材料发现的可控性与创新性。
Composable Crystals: Controllable Materials Discovery via Concept Learning

- 通过向量量化变分自编码器学习共享的晶体概念作为构建块。
- 在MP-20和Alex-MP-20数据集上,新颖性提升超50%,稳定性与唯一性均增强。
- 适合材料设计、生成模型研究者,尤其关注可控生成与跨分布泛化场景。
从头生成晶体是材料发现的核心任务,旨在生成同时具备有效性、稳定性、独特性和新颖性的晶体结构。现有方法多依赖黑箱随机采样,对生成结构的控制能力有限,难以突破观测分布。本文提出一种基于概念学习的可组合晶体生成框架。通过训练向量量化变分自编码器,自动发现一组可复用的晶体概念,作为引导生成的构建单元。这些概念在局部原子环境与全局对称模式上具有天然可解释性,并能泛化至不同分布的晶体。通过重新组合这些概念,框架实现对训练分布之外新晶体的可控探索,而非依赖无约束随机采样。为进一步提升组合效率,引入组合生成器,并利用模型自身生成的高质量样本进行迭代优化。最终概念组合用于条件化下游晶体生成。在MP-20和Alex-MP-20数据集上的数值实验表明,单独组合概念可使基础模型在V.S.U.N指标上分别提升53.2%和51.7%,尤其在新颖性方面表现突出。
原文摘要 · Abstract (English)
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.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。