LLMs as Post-hoc Auditors of Physiological Plausibility in Symbolic Regression: A Clinician-Evaluated Case Study
Authors: Jorge López-Varela, J. Ignacio Hidalgo, José-Manuel Muñoz, Omar Costilla-Reyes, Esther Maqueda, Jesus Moreno-Fernandez, Tomás González-Vidal, J. Manuel Velasco, +1 more
Abstract
Genetic Programming and its variants, such as grammatical evolution, are widely used in Symbolic Regression to derive mathematical expressions from multivariate data. In addition to predictive accuracy, models are appreciated for their potential to provide interpretability, offering explicit equations that relate input variables to outcomes. However, achieving interpretability and plausibility remains challenging, as evolved models may be complex or scientifically inconsistent. In this study, we explore whether Large Language Models, can assist in improving the explainability of Symbolic Regression models generated by evolutionary computation methods. Building upon our previous work on estimating body fat percentage using grammar-based Genetic Programming , we investigate the use of LLMs as post-processing tools to analyze and rank evolved expressions according to their interpretability and medical plausibility. Four symbolic expressions are analysed by three LLMs over three repeated runs, and the resulting interpretations and rankings are assessed by a panel of three clinicians. Across the three LLMs, comparative model-ranking outputs received more favorable clinician assessments than isolated term-level interpretations. However, the LLMs also produced physiologically and mathematically questionable explanations, indicating that they are better suited to comparative auditing under expert oversight than to autonomous validation.\blfootnote{The present work is an extended version of a paper submitted into a journal.
Symbolic regression via genetic programming routinely fails on small, wide datasets - a regime common in clinical-trial monitoring, biostatistics, and engineering pilot studies - by converging on bloated, overfit expressions that exploit correlation rather than prediction. We present Evolutional Math, an open-source genetic programming system that combines four design choices to yield compact, interpretable formulas in this regime. First, fitness is measured by R-squared on held-out cross-validation folds rather than Pearson correlation on the training set, eliminating single-variable shortcuts that correlate but mis-scale. Second, a multi-island architecture runs independent populations seeded with distinct operator subsets (algebraic, logarithmic, trigonometric, and full) with ring-topology migration every M generations, preventing the search from collapsing into one region of formula space. Third, a structural deduplication scheme treats formulas differing only in constants as equivalent, so the elite archive contains structurally distinct candidates rather than near-duplicate variants. Fourth, top-k individuals undergo numerical constant refinement via scipy L-BFGS-B after each migration phase, decoupling structure search from parameter fitting. We evaluate the system on synthetic benchmarks of the form log(x_i) * x_j / (x_k * c), trigonometric mixtures, and an anonymized clinical site-monitoring dataset with 24 rows and approximately 290 candidate numeric features. The system consistently recovers compact ground-truth structures with R-squared at or above 0.99 within tens of thousands of unique formula evaluations. A reference implementation is released under a noncommercial source-available license.
Symbolic regression (SR) discovers compact mathematical expressions from data, yet recent LLM-based evolutionary methods remain sample-inefficient because they rely mainly on scalar feedback such as MSE. We identify a core limitation: existing methods conflate candidate proposal with search guidance, requiring the LLM to infer how to evolve an expression, diagnose its errors, and reuse past experience from a single score. To address this, we propose Deliberate Evolution (DE), an agentic framework that decouples symbolic generation from search control. DE guides LLM proposals with adaptive operators for search direction, analytical tools for structural diagnosis, and reflective memory for trajectory-level experience. Experiments on LLM-SRBench show that DE consistently outperforms representative LLM-based SR baselines across diverse scientific domains while using only 40% of the standard sample budget.
Symbolic regression aims to uncover explicit scientific laws from data. Recent methods use LLMs to guide mutation from background text, which is more directed than random genetic programming. However, exact symbolic recovery requires both semantic guidance and explicit structure, so that domain-informed search are carried out through valid symbolic representation. Current LLM-driven systems remain structure-blind: they select among opaque candidates, lack explicit mechanisms for local mutation, and rely on brittle coefficient fitting that can undervalue correct skeletons. We propose FunctionEvolve, an evolutionary framework using expression trees to organize the whole search: structural summaries promote diverse parent selection, local tree edits preserve useful subexpressions, and structure-aware fitting decomposes, constrains, and simplifies coefficients for more reliable scoring. It uses only elementary function families, without additional domain-specific rules limiting generalization. On the 129-task synthetic subset of LLM-SRBench, FunctionEvolve with \emph{Claude Opus 4.6} recovers 107 exact forms, reaching 82.9% SA@50, 4.5x above same-backbone baselines, and 55.8% SA@1, 3.6x above the strongest previously published top-1 result. Ablations show that structure-visible search is central to reliable recovery, with LLM-guided refinements and structure-aware coefficient optimization serving as essential proposal and scoring mechanisms. We also audit the benchmark and show that collinearity in its materials-science subset creates identifiability issues.