How scanning probe microscopy can be supported by Artificial Intelligence and quantum computing? Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawinskiego 5B, 02-106 Warsaw, Poland; aprego@ippt.pan.pl Abstract--The impact of Artificial Intelligence (AI) is expanding rapidly, revolutionizing both science and society. It is applied to practically all areas of life, science, and technology, including materials science, which continuously needs novel tools for effective materials characterization. One of the widely used techniques is scanning probe microscopy (SPM). SPM has fundamentally changed materials engineering, biology, and chemistry by delivering tools for atomic-precision surface mapping. Besides many advantages, it also has some drawbacks, eg. In this paper, we focus on the potential possibilities for supporting SPM-based measurements, putting emphasis on the application of AI-based algorithms, especially Machine Learning-based algorithms as well as quantum computing (QC). It turned out that AI can be helpful in the experimental processes automation in routine operations, the algorithmic search for good sample regions, and shed light on the structure-property relationships. Thus, it contributes to increasing the efficiency and accuracy of optical nanoscopy scanning probes. Moreover, the combination of AIbased algorithms and QC may have a huge potential to increase the practical application of SPM. The limitations of the AI-QC-based approach were also discussed. Finally, we outline a research path for the improvement of AI-QC-powered SPM. I. INTRODUCTION scanning near field optical microscopy (SNOM) are universal tools for materials' surface characterization. SPM enables to obtain a high-resolution 3D surface profile in a nondestructive measurement.

We pose that microscopy offers an ideal real-world experimental environment for the development and deployment of active Bayesian and reinforcement learning methods. Indeed, the tremendous progress achieved by machine learning (ML) and artificial intelligence over the last decade has been largely achieved via the utilization of static data sets, from the paradigmatic MNIST to the bespoke corpora of text and image data used to train large models such as GPT3, DALLE and others. However, it is now recognized that continuous, minute improvements to state-of-the-art do not necessarily translate to advances in real-world applications. We argue that a promising pathway for the development of ML methods is via the route of domain-specific deployable algorithms in areas such as electron and scanning probe microscopy and chemical imaging. This will benefit both fundamental physical studies and serve as a test bed for more complex autonomous systems such as robotics and manufacturing. Favorable environment characteristics of scanning and electron microscopy include low risk, extensive availability of domain-specific priors and rewards, relatively small effects of exogeneous variables, and often the presence of both upstream first principles as well as downstream learnable physical models for both statics and dynamics. Recent developments in programmable interfaces, edge computing, and access to APIs facilitating microscope control, all render the deployment of ML codes on operational microscopes straightforward. We discuss these considerations and hope that these arguments will lead to creating a novel set of development targets for the ML community by accelerating both real-world ML applications and scientific progress.

Recent progress in machine learning methods, and the emerging availability of programmable interfaces for scanning probe microscopes (SPMs), have propelled automated and autonomous microscopies to the forefront of attention of the scientific community. However, enabling automated microscopy requires the development of task-specific machine learning methods, understanding the interplay between physics discovery and machine learning, and fully defined discovery workflows. This, in turn, requires balancing the physical intuition and prior knowledge of the domain scientist with rewards that define experimental goals and machine learning algorithms that can translate these to specific experimental protocols. Here, we discuss the basic principles of Bayesian active learning and illustrate its applications for SPM. We progress from the Gaussian Process as a simple data-driven method and Bayesian inference for physical models as an extension of physics-based functional fits to more complex deep kernel learning methods, structured Gaussian Processes, and hypothesis learning. These frameworks allow for the use of prior data, the discovery of specific functionalities as encoded in spectral data, and exploration of physical laws manifesting during the experiment. The discussed framework can be universally applied to all techniques combining imaging and spectroscopy, SPM methods, nanoindentation, electron microscopy and spectroscopy, and chemical imaging methods, and can be particularly impactful for destructive or irreversible measurements.

The new system, dubbed DeepSPM, bridges the gap between nanoscience, automation and artificial intelligence (AI), and firmly establishes the use of machine learning for experimental scientific research. "Optimising SPM data acquisition can be very tedious. This optimisation process is usually performed by the human experimentalist, and is rarely reported," says FLEET Chief Investigator Dr Agustin Schiffrin (Monash University). "Our new AI-driven system can operate and acquire optimal SPM data autonomously, for multiple straight days, and without any human supervision." The advance brings advanced SPM methodologies such as atomically-precise nanofabrication and high-throughput data acquisition closer to a fully automated turnkey application.