Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior. Experimental materials science also changes rapidly by incorporation of `machine learning' in materials discovery campaigns. The obvious benefits which include automation, reproducibility, data provenance, and reusability of managed data, however, is not widely available in the experimental domain. We present an implementation of a Active Learning loop with a direct interface to an experimental measurement device in pyiron, a framework designed for high-throughput simulations, as demonstrator how to combine experimental and simulated data in one framework. Apart from the acceleration provided by the active learning approach, additional acceleration of the experimental characterization is achieved by using prior knowledge from density functional theory simulations as well as composition-property predictions from literature mining using correlations in word embeddings. With data from all domains in the same framework, a heretofore untapped and much-needed potential for the acceleration of materials characterization and materials discovery campaigns becomes available.
@article{arxiv.2212.04804,
title = {Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows},
author = {Markus Stricker and Lars Banko and Nik Sarazin and Niklas Siemer and Jan Janssen and Lei Zhang and Jörg Neugebauer and Alfred Ludwig},
journal= {arXiv preprint arXiv:2212.04804},
year = {2025}
}