Simultaneous Model-Based Evolution of Constants and Expression Structure in GP-GOMEA for Symbolic Regression

Genetic programming (GP) approaches are among the state-of-the-art for symbolic regression, the task of constructing symbolic expressions that fit well with data. To find highly accurate symbolic expressions, both the expression structure and any contained real-valued constants, are important. GP-GOMEA, a modern model-based evolutionary algorithm, is one of the leading algorithms for finding accurate, yet compact expressions. Yet, GP-GOMEA does not perform dedicated constant optimization, but rather uses ephemeral random constants. Hence, the accuracy of GP-GOMEA may well still be improved upon by the incorporation of a constant optimization mechanism. Existing research into mixed discrete-continuous optimization with EAs has shown that a simultaneous and well-integrated approach to optimizing both discrete and continuous parts, leads to the best results on a variety of problems, especially when there are interactions between these parts. In this paper, we therefore propose a novel approach where constants in expressions are optimized at the same time as the expression structure by merging the real-valued variant of GOMEA with GP-GOMEA. The proposed approach is compared to other forms of handling constants in GP-GOMEA, and in the context of other commonly used techniques such as linear scaling, restarts, and constant tuning after GP optimization. Our results indicate that our novel approach generally performs best and confirms the importance of simultaneous constant optimization during evolution.

GP-GOMEA with GPU-Based Fitness Evaluations: Design and Performance Analysis

GP-GOMEA is a state-of-the-art evolutionary algorithm for symbolic regression, known for discovering small and interpretable models. However, its computational cost remains substantial, limiting its applicability to larger datasets and more complex target expressions. In contrast, the rise of modern subsymbolic approaches, particularly deep learning, has been driven largely by the massive parallelism offered by GPUs. In this work, we take the first major step toward a fully GPU-accelerated GP-GOMEA by introducing a GPU-based fitness evaluation scheme. We design a GPU-friendly representation of GP-GOMEA's template-based individuals and a corresponding evaluation strategy that exploits the inherent parallelism of population-based search. This substantially increases evaluation throughput, enabling orders of magnitude more evaluations within the same time budget. Across four standard symbolic regression benchmarks, this increased evaluation capacity yields performance improvements, particularly for larger datasets and larger population sizes. Moreover, the ability to efficiently evaluate much larger datasets and more complex templates enables analyses that were previously infeasible, allowing us to systematically analyze what makes expressions increasingly difficult for GP-GOMEA, providing new insights into how expression structure affects search difficulty. Finally, for the first time, this expanded capability allows a problem-agnostic evolutionary algorithm to reliably regress one of the largest Feynman equations within four hours.

Introns and Templates Matter: Rethinking Linkage in GP-GOMEA

GP-GOMEA is among the state-of-the-art for symbolic regression, especially when it comes to finding small and potentially interpretable solutions. A key mechanism employed in any GOMEA variant is the exploitation of linkage, the dependencies between variables, to ensure efficient evolution. In GP-GOMEA, mutual information between node positions in GP trees has so far been used to learn linkage. For this, a fixed expression template is used. This however leads to introns for expressions smaller than the full template. As introns have no impact on fitness, their occurrences are not directly linked to selection. Consequently, introns can adversely affect the extent to which mutual information captures dependencies between tree nodes. To overcome this, we propose two new measures for linkage learning, one that explicitly considers introns in mutual information estimates, and one that revisits linkage learning in GP-GOMEA from a grey-box perspective, yielding a measure that needs not to be learned from the population but is derived directly from the template. Across five standard symbolic regression problems, GP-GOMEA achieves substantial improvements using both measures. We also find that the newly learned linkage structure closely reflects the template linkage structure, and that explicitly using the template structure yields the best performance overall.