L2G-SR: Learning to Guide LLM-based Symbolic Regression

Symbolic regression (SR) seeks to discover mathematical expressions directly from data, without requiring task-specific scientific descriptions. Despite tremendous progress in both conventional search-based methods and recent LLM-based methods, two critical limitations largely remain. First (Limited Generation Flexibility), conventional search-based methods rely on either fixed search rules or specialized learned generators, severely limiting adaptive candidate generation across diverse expression structures. Second (Underutilized Search Discoveries), most LLM-based methods cannot reliably recover ground-truth expressions because they fall short in effectively leveraging the LLM itself to thoroughly digest past expressions or adaptively guide future search. To address these limitations, we propose DIGEST. To render greater flexibility in generation, DIGEST repurposes a pretrained decoder block from a lightweight LLM into a symbolic policy for Genetic Programming (GP) population seeding, thereby leveraging the broader modeling capacity of the LLM. To more thoroughly utilize search discoveries, high-quality expressions discovered by GP are fed back to update the LLM-derived policy online, thereby enabling the LLM to progressively internalize past search discoveries and translate them into improved subsequent population generation. Experiments show that on two ground-truth benchmarks, DIGEST outperforms the strongest competitor by up to 2.59% in recovery. Among LLM-based baselines, it improves recovery by at least 54.91% while using at most 17.4% of the strongest competitor's mean search time. On 122 BlackBox datasets, DIGEST achieves the highest accuracy while maintaining a moderate model complexity.

Symbolic regression (SR) seeks to discover parsimonious mathematical laws from observational data, yet conventional approaches often struggle with the vast combinatorial search space of physically meaningful expressions. We present InsightSR, a framework that embeds Large Language Models (LLMs) as a guiding layer around the PySR genetic programming engine. Rather than relying on LLMs to generate expressions directly, InsightSR uses LLMs to progressively transform the search space itself through two complementary pathways: a Semantic Seed Pathway that proposes dimensionally consistent functional skeletons, and a Structural Feature Pathway that recommends nonlinear feature transformations. These transformations accumulate over iterations, broadening the input space and shifting the symbolic search from constructing deep expression trees over raw variables to assembling shallow trees over a rich, semantically informed feature set. A post-generation feedback loop evaluates candidates, categorizes features by their empirical utility, and refines the guidance for the next iteration, transforming the discovery process from open-ended generation into iterative, self-correcting refinement. Across three benchmarks, InsightSR achieves a 95% exact recovery rate on the Feynman benchmark and 80.18% accuracy on the LLM-SRBench LSR-Transform task, substantially outperforming state-of-the-art genetic programming and neural-symbolic methods while maintaining strong out-of-distribution generalization on real-world datasets.

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 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.