arXiv:2605.14759cs.LG2026-05

用嵌入空间筛选晶体,兼顾稳定与新颖性,加速新材料发现。

Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement

论文配图:Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement
图 1 · 摘自论文原文
  • 构建能量感知的晶体嵌入空间,以嵌入对比替代昂贵能算
  • 在MP-20和Alex-MP-20上提升V.S.U.N.指标最高达72.7%
  • 适合材料发现、生成模型优化等领域的研究者使用

从头生成晶体旨在发现不仅真实且稳定,还具有新颖性的材料。然而,现有生成模型多以最大化已观测晶体的似然为目标,导致样本趋向于已知材料分布,难以满足发现需求。实证分析表明,当前模型在稳定性和新颖性之间存在明显冲突:靠近已知分布的样本保持稳定但创新不足,远离分布的样本则快速丧失稳定性。这说明同时具备稳定与新颖的可用区域极为狭窄。为此,我们提出Crys-JEPA,一种用于晶体的联合嵌入预测架构,学习保留形成能差异的能量感知潜在空间。在此空间中,稳定性评估可转化为与训练晶体的嵌入对比,降低对高成本能量计算及特定外部参考的依赖。基于Crys-JEPA,我们进一步开发了筛选-精炼流水线,识别有潜力的生成晶体并反馈至生成模型进行优化。在MP-20和Alex-MP-20数据集上,相比基线,V.S.U.N.指标分别提升最高达53.8%和72.7%。

原文摘要 · Abstract (English)

De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Our empirical analysis shows that current crystal generative models exhibit a clear conflict between stability and novelty: samples near the observed distribution tend to retain stability but offer limited novelty, whereas samples farther from it often lose stability rapidly. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To move beyond this limitation, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stability assessment can be reformulated as an embedding-based comparison against accessible training crystals, reducing the reliance on expensive energy evaluation and task-specific external references. Building on Crys-JEPA, we further develop a screening-and-refinement pipeline that identifies promising generated crystals and reintroduces them to refine the generative model. On MP-20 and Alex-MP-20 datasets, we achieve improvements over baselines up to 53.8% and 72.7% on V.S.U.N. metric, respectively.

晶体生成材料发现嵌入空间生成模型

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