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Hierarchical Bayesian Operator-induced Symbolic Regression Trees for Structural Learning of Scientific Expressions

arXiv.org Machine Learning

The advent of Scientific Machine Learning has heralded a transformative era in scientific discovery, driving progress across diverse domains. Central to this progress is uncovering scientific laws from experimental data through symbolic regression. However, existing approaches are dominated by heuristic algorithms or data-hungry black-box methods, which often demand low-noise settings and lack principled uncertainty quantification. Motivated by interpretable Statistical Artificial Intelligence, we develop a hierarchical Bayesian framework for symbolic regression that represents scientific laws as ensembles of tree-structured symbolic expressions endowed with a regularized tree prior. This coherent probabilistic formulation enables full posterior inference via an efficient Markov chain Monte Carlo algorithm, yielding a balance between predictive accuracy and structural parsimony. To guide symbolic model selection, we develop a marginal posterior-based criterion adhering to the Occam's window principle and further quantify structural fidelity to ground truth through a tailored expression-distance metric. On the theoretical front, we establish near-minimax rate of Bayesian posterior concentration, providing the first rigorous guarantee in context of symbolic regression. Empirical evaluation demonstrates robust performance of our proposed methodology against state-of-the-art competing modules on a simulated example, a suite of canonical Feynman equations, and single-atom catalysis dataset.


An Approach to Symbolic Regression Using Feyn

arXiv.org Artificial Intelligence

In this article we introduce the supervised machine learning tool called Feyn. The simulation engine that powers this tool is called the QLattice. The QLattice is a supervised machine learning tool inspired by Richard Feynman's path integral formulation, that explores many potential models that solves a given problem. It formulates these models as graphs that can be interpreted as mathematical equations, allowing the user to completely decide on the trade-off between interpretability, complexity and model performance. We touch briefly upon the inner workings of the QLattice, and show how to apply the python package, Feyn, to scientific problems. We show how it differs from traditional machine learning approaches, what it has in common with them, as well as some of its commonalities with symbolic regression. We describe the benefits of this approach as opposed to black box models. To illustrate this, we go through an investigative workflow using a basic data set and show how the QLattice can help you reason about the relationships between your features and do data discovery.