Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866910231968088064 |
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| author | Lee, Chih-Yu Liang, Haotong Kim, Ryan McDannald, Austin Ocampo, Carlos A Rios Kusne, A. Gilad Takeuchi, Ichiro |
| author_facet | Lee, Chih-Yu Liang, Haotong Kim, Ryan McDannald, Austin Ocampo, Carlos A Rios Kusne, A. Gilad Takeuchi, Ichiro |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_18033 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials Lee, Chih-Yu Liang, Haotong Kim, Ryan McDannald, Austin Ocampo, Carlos A Rios Kusne, A. Gilad Takeuchi, Ichiro Materials Science Machine Learning Applied Physics 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. |
| title | Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials |
| topic | Materials Science Machine Learning Applied Physics |
| url | https://arxiv.org/abs/2605.18033 |