Tackling Data Scarcity Challenge through Active Learning in Materials Processing with Electrospray

Abstract

Machine learning (ML) has been harnessed as a promising modelling tool for materials research. However, small data, or data scarcity, is a bottleneck when incorporating ML in studies involving experimentation. Current experiment planning methods show several disadvantages: one‐factor‐at‐a‐time (OFAT) experimentation became impractical due to limited laboratory resources; conventional design of experiments (DoE) failed to incorporate high‐dimensional features in ML; Surrogate‐based or Bayesian optimization (BO) shifted the goal to optimize material properties rather than guiding training data accumulation. The present research proposes leveraging active learning (AL) to strategically select critical data for experimentation. Two AL strategies, query‐by‐Committee (QBC) algorithm and Greedy method, are benchmarked against random query baseline on various materials datasets. AL is shown to efficiently reduce model prediction errors with minimal additional experiment data. Investigation of hyperparameters revealed benefits of applying AL at an early stage of experimental dataset construction. Moreover, AL is implemented and validated for an in‐house materials development task ‐ electrospray modelling. AL exploration as a paradigm is highlighted to guide experiment design for efficient data accumulation purposes, and its potential for further ML modelling. In doing so, the power of ML is expected to be fully unleashed to experimental researchers.

Keywords

• active learning
• machine learning
• materials development
• materials discovery
• small data