Inverse design of bespoke interatomic potentials via active learning by information-matching

Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness. Active learning (AL) provides a principled framework for constructing efficient and accurate IPs, yet most strategies reduce parameter uncertainty without explicitly accounting for the specific material properties being predicted. The information-matching (IM) approach addresses this limitation by requiring that the selected training data provide at least as much parameter space information as needed to achieve prescribed uncertainty targets for selected quantities of interest (QoIs). Here, we apply IM to develop bespoke IPs specifically tailored for predicting plastic strength in metals. Due to the high computational cost of simulating plastic strength, we employ an indirect IM strategy that targets inexpensive intermediate QoIs that correlate with strength. The IM method enables precise parameter constraints with minimal training data, yielding precise predictions for both the intermediate QoIs and plastic strength. Yet, model error remains a key limitation, and a post hoc uncertainty inflation correction provides a viable means to mitigate this limitation. These findings illustrate both the promise and limits of uncertainty-aware AL for predicting complex material properties.

An information-matching approach to optimal experimental design and active learning

The efficacy of mathematical models heavily depends on the quality of the training data, yet collecting sufficient data is often expensive and challenging. Many modeling applications require inferring parameters only as a means to predict other quantities of interest (QoI). Because models often contain many unidentifiable (sloppy) parameters, QoIs often depend on a relatively small number of parameter combinations. Therefore, we introduce an information-matching criterion based on the Fisher Information Matrix to select the most informative training data from a candidate pool. This method ensures that the selected data contain sufficient information to learn only those parameters that are needed to constrain downstream QoIs. It is formulated as a convex optimization problem, making it scalable to large models and datasets. We demonstrate the effectiveness of this approach across various modeling problems in diverse scientific fields, including power systems and underwater acoustics. Finally, we use information-matching as a query function within an Active Learning loop for material science applications. In all these applications, we find that a relatively small set of optimal training data can provide the necessary information for achieving precise predictions. These results are encouraging for diverse future applications, particularly active learning in large machine learning models.