Integrating adaptive learning with post hoc model explanation and symbolic regression to build interpretable surrogate models

Abstract We develop a materials informatics workflow to build an interpretable surrogate model for micromagnetic simulations. Our goal is to predict the energy barrier of a moving isolated skyrmion in rare-earth-free $$\hbox {Mn}_4$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mtext>Mn</mml:mtext> <mml:mn>4</mml:mn> </mml:msub> </mml:math> N. Our approach integrates adaptive learning with post hoc model explanation and symbolic regression methods. We discuss an unexplored acquisition function (information condensing active learning) within the adaptive learning loop and compare it with the known standard deviation function for efficient navigation of the search space. Model-agnostic post hoc explanation techniques then uncover trends learned by the trained model, which we then leverage to constrain the expressions used for symbolic regression. Graphical abstract