Integration of Scanning Probe Microscope with High-Performance Computing: fixed-policy and reward-driven workflows implementation

TL;DR

This paper presents a Python interface and a platform for integrating scanning probe microscopes with high-performance computing to enable automated, machine learning-driven scientific discovery workflows.

Contribution

It introduces a Python control library for SPMs and a platform for fixed-policy and reward-driven workflows, facilitating automation and autonomous discovery.

Findings

Developed a Python interface for SPM control from local or HPC systems.

Created a platform for fixed-policy and reward-driven SPM workflows.

Enables automated scientific discovery with machine learning integration.

Abstract

The rapid development of computation power and machine learning algorithms has paved the way for automating scientific discovery with a scanning probe microscope (SPM). The key elements towards operationalization of automated SPM are the interface to enable SPM control from Python codes, availability of high computing power, and development of workflows for scientific discovery. Here we build a Python interface library that enables controlling an SPM from either a local computer or a remote high-performance computer (HPC), which satisfies the high computation power need of machine learning algorithms in autonomous workflows. We further introduce a general platform to abstract the operations of SPM in scientific discovery into fixed-policy or reward-driven workflows. Our work provides a full infrastructure to build automated SPM workflows for both routine operations and autonomous scientific discovery with machine learning.