Optimization of time-consuming experimental conditions using pseudo-experimental data guided by adaptive polynomial regression

Bayesian optimization (BO) is an optimization method that sequentially proposes the next candidate explainable variables for optimizing target variables by balancing exploration and exploitation. BO is often used under a limited evaluation budget, such as hyperparameter tuning of deep learning. Despite its effectiveness, conventional BO may have poor convergence in practical experimental science where each evaluation is often costly and time-consuming. Recently, BO methods have been proposed that accelerate optimization by using pseudo-experimental data that simulate experimental data. However, when only a limited number of experimental data are available, the generated pseudo-experimental data may be of insufficient quality. In this study, we developed PolyBO to improve optimization time by generating high-quality pseudo-experimental data even when the number of trials is limited. PolyBO performs BO efficiently by generating pseudo-experimental data with an adaptively updated versatile parametric model. This low-capacity polynomial regression model is intended to enable efficient BO even with limited experimental data. PolyBO updates the BO surrogate model with a combined dataset consisting of experimental data and pseudo-experimental data and then performs optimization. Using synthetic benchmark functions with diverse landscapes, we found that PolyBO reduced the optimization time by a median of 42\%. For a real-world material composition optimization problem, PolyBO reduced the optimization time by a median of 96\% compared with conventional methods. Overall, PolyBO achieves efficient optimization in settings where each experiment requires a long time.

(MPO)$^2$: Multivariate Polynomial Optimization based on Matrix Product Operators

Central to machine learning and signal processing is the ability to perform universal function approximation and learn complex input-output relationships from limited numbers of observations. Multivariate polynomial models offer a natural way to express such relationships through multiplicative feature interactions, but their coefficient tensors grow exponentially in size with the polynomial degree. Existing tensorized polynomial models reduce this cost, yet canonical polyadic decompositions have rank-limited expressivity, and tensor train formulations are feature order dependent. We introduce Multivariate Polynomial Optimization based on Matrix Product Operators (MPO)$^2$, a framework that combines learned MPO feature embeddings with compact polynomial weight tensors. This yields feature order independent polynomial representations that can incorporate structured operators such as projections, convolutions, and masks for weight tensor symmetries. Across regression and classification benchmarks, (MPO)$^2$ improves over existing tensor decomposition based polynomial models and provides a flexible alternative for efficient polynomial function approximation.