Co-orchestration of multiple instruments to uncover structure-property relationships in combinatorial libraries

Boris N. Slautin, Utkarsh Pratiush, Ilia N. Ivanov, Yongtao Liu, Rohit Pant, Xiaohang Zhang, Ichiro Takeuchi, Maxim A. Ziatdinov, Sergei V. Kalinin

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.

Original languageEnglish
Pages (from-to)1602-1611
Number of pages10
JournalDigital Discovery
Volume3
Issue number8
DOIs
StatePublished - Jul 15 2024

Funding

This work (workflow development, reward-driven concept) was supported (S. V. K.) by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences as part of the Energy Frontier Research Centers program: CSSAS-The Center for the Science of Synthesis Across Scales under award number DE-SC0019288. Confocal Raman and Band Excitation Piezoresponse Spectroscopy characterization were conducted at the Center for Nanophase Materials Sciences (CNMS), which is a US Department of Energy, Office of Science User Facility at Oak Ridge National Laboratory. The work at the University of Maryland was partially supported by ONR MURI N00014172661 and the NIST collaborative agreement 70NANB23H226.

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