arXiv:2605.18033cond-mat.mtrl-scics.LG2026-05被引 1

多仪器协同自动发现新型相变存储材料,效率提升7倍。

Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials

  • 用联合区域化核模型融合XRD与电阻数据,实时建模结构-性能关系。
  • 25轮闭环实验内完成材料发现,晶体结构分布与电阻值同步优化。
  • 适合大规模自动化材料研发,尤其适用于复杂多目标探索场景。

自主实验室实现了实验执行、数据分析与决策的整合。主要挑战在于多仪器数据流的异构性与不同步性。传统未定合成-结构-性能关系(SPSPR)的学习通常依赖实验结束后统一分析,且各表征设备独立决策。本文提出多仪器自主发现框架(MAD),实现结构性能映射与功能性能优化的闭环同步。以相变存储材料(PCM)为例,针对此前未探索的Mn-Sb-Te三元体系,采用多输出模型通过联合区域化核融合X射线衍射(XRD)与电学电阻数据。输出的后验概率与不确定性量化支持跨任务共享知识,虽目标各异:一为最大化晶体结构分布认知(使用非负矩阵分解NMF),另一为寻找最大电阻值组合(关键性能指标)。借助MAD,仅用25轮闭环迭代即发现有前景的电学相变材料,并揭示其SPSPR,相当于提速七倍。该框架为大规模自主实验设施开辟新路径,未来可实现并行而非独立运行实验。

原文摘要 · Abstract (English)

Autonomous labs enable the integration of automated experiment execution, data analysis and decision making. The main challenge remains the integration of diverse data streams from multiple instruments, where the data is often heterogeneous and unsynchronized. The standard learning process of undetermined synthesis-process-structure-property relationships (SPSPR) usually relies on post-experiment analysis after data is fully collected, not during live experiments, and decision making is carried out independently across characterization equipment. Here, we demonstrate the Multi-instrument Autonomous Discovery (MAD) framework -- combining structural property mapping and functional property optimization simultaneously in a closed-loop manner. As an example, we applied MAD to phase change memory (PCM) materials, and, in particular on the Mn-Sb-Te ternary, a previously unexplored materials system for PCM. A multi-output model is employed to merge data from x-ray diffraction (XRD) and electrical resistance measurements simultaneously through a co-regionalization kernel that models the relationship between them. The output probabilistic posterior and uncertainty quantification facilitate decision making with shared knowledge, while the goals are different across tasks. We aimed to maximize the knowledge of crystal structure distribution using non-negative matrix factorization (NMF), while in parallel, we find the composition with the maximum resistance value, an important figure of merit for PCM. Leveraging MAD, we found promising electrical PCMs and identified the SPSPR within 25 closed-loop iterations, corresponding to a seven-fold speed-up. The framework opens a new path of study in large-scale autonomous facilities, where future experiments can be run in parallel together, not independently.

材料发现自主实验相变存储多源融合

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。