无需先验知识，直接从多相衍射图谱中分离出各组分结构。
XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction
- 将多相衍射分析建模为集合预测问题，统一求解组分与比例。
- 在模拟与真实数据上均实现更高重建精度和相位识别率。
- 适合材料科学中无先验信息的复杂混合物分析场景。
多相粉末X射线衍射（PXRD）分析仍是结构识别中的关键瓶颈，因实际合成常产生复杂混合物，其组分难以可靠分离。尽管基于表征的晶体检索与生成方法表明可直接从PXRD推断结构，但现有方法多假设输入为单相，难以处理多相情况。本文提出XDecomposer，一种无需候选相列表、结构模板或相数先验的无先验框架，用于联合分解与识别多相衍射图谱。将多相衍射分析建模为集合预测问题，模型统一推断无序的相分辨组分、混合比例及对应结构表示。基于相查询的分解机制与衍射一致的物理重建，实现高精度源分离并保持晶体学保真度。在模拟与实验数据集上的大量实验表明，XDecomposer在多种化学体系中显著提升重建准确率与相位识别性能，并对未见混合物保持强泛化能力。该结果为数据驱动的源解析多相衍射分析提供了可行路径，减少了对长期依赖的先验引导迭代相匹配的依赖。代码已开源：https://github.com/Licht0812/XDecomposer。
原文摘要 · Abstract (English)
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled. While recent advances in representation-based crystal retrieval and generation suggest the possibility of inferring structures directly from PXRD, existing approaches largely assume single-phase inputs and break down in multiphase settings. Here, we present XDecomposer, a prior-free framework for joint decomposition and identification of multiphase XRD patterns without requiring candidate phase lists, structural templates, or prior knowledge of phase number. We formulate multiphase diffraction analysis as a set prediction problem, where the model infers an unordered set of phase-resolved components, their mixture proportions, and corresponding structural representations within a unified architecture. A phase-query-driven decomposition mechanism, together with diffraction-consistent physical reconstruction, enables accurate source separation while preserving crystallographic fidelity. Extensive experiments on both simulated and experimental datasets show that XDecomposer substantially improves reconstruction accuracy and phase identification across diverse chemical systems, while maintaining strong generalization to unseen mixtures. These results provide a practical route toward data-driven, source-resolved multiphase XRD analysis and reduce long-standing dependence on prior-guided iteratively phase matching. The code is openly available at https://github.com/Licht0812/XDecomposer
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