A Critical Examination of Active Learning Workflows in Materials Science

Abstract

Active learning (AL) plays a critical role in materials science, enabling applications such as the construction of machine-learning interatomic potentials for atomistic simulations and the operation of self-driving laboratories. Despite its widespread use, the reliability and effectiveness of AL workflows depend on implicit design assumptions that are rarely examined systematically. Here, we critically assess AL workflows deployed in materials science and investigate how key design choices, such as surrogate models, sampling strategies, uncertainty quantification and evaluation metrics, relate to their performance. By identifying common pitfalls and discussing practical mitigation strategies, we provide guidance to practitioners for the efficient design, assessment, and interpretation of AL workflows in materials science.