LegoSR: A Unified Framework for Self-improving Agent-Guided Scientific Discovery

LLM-based equation discovery offers a promising route to recovering symbolic laws from data, but many systems still rely on generation-centered loops that propose candidates, fit parameters, score results, and reuse selected examples. Such loops can misjudge useful skeletons under unreliable fitting, discard near-correct equations that require repair, and accumulate redundant memories that provide limited guidance. We propose STRIDE, a self-reflective agent framework that improves reliability by coordinating data-aware generation, mixed-fitting evaluation, critic--executor repair, and diversity-preserving semantic memory. By turning fitted scores and candidate behavior into shared feedback, STRIDE enables equations to be proposed, assessed, refined, and reused within a closed-loop discovery process. Experiments on representative symbolic-regression benchmarks and LSR-Synth suites show that STRIDE improves accuracy, OOD robustness, and structural recovery across multiple LLM backbones, with ablations and analyses confirming the contribution of its core components.

Symbolic regression (SR) seeks explicit equations that explain observed data, and recent methods increasingly employ large language models (LLMs) and agents for equation discovery. However, these systems typically rely on manually designed workflows and prompts. We argue that the SR agent harness should itself be an optimization target: its design shapes search priors and how numerical feedback guides subsequent equation refinement. We therefore propose HarnessSR, a framework for jointly optimizing prompts and workflows to construct reusable SR agents. During both harness optimization and agent execution, HarnessSR supports either PySR or an LLM-based equation generator through tool-specific interfaces, allowing the framework to optimize search guidance for different equation-discovery mechanisms. HarnessSR first optimizes role prompts through equation-discovery feedback in basic workflows, then jointly searches prompt assignments and workflows with brief adaptation to align the two. Finally, it refines role instructions through reflection on residual patterns, candidate equation structures, and search outcomes, improving how these signals guide subsequent equation search. On LSR-Synth in LLM-SRBench, HarnessSR achieves a mean ID $\mathrm{Acc}_{0.01}$ of 61.33% across three backbones, a 45.0% relative improvement over the next-best baseline.

Scientific equation discovery must combine broad domain priors with strict numerical testing. Symbolic regression supplies numerical grounding but faces a combinatorial search space, whereas many language-model systems ask the model to propose or select formulas directly. We test a different division of labour. We compare role specifications in which the language model acts as equation author, candidate decider or search controller, alongside end-to-end language-model and purely numerical baselines. In the controller setting we propose here, implemented as LLM-PySR, language models specify variables, operators, transformations and search depth; symbolic regression enumerates and fits expressions; and deterministic metrics govern retention. Across 74 AI-Feynman equations and seven complex formula-recovery tasks, search control achieved the strongest observed balance of accuracy, complexity, stability and cost. On an independent battery dataset, LLM-PySR identified a compact piecewise-linear relation between early voltage-curve displacement and cycle life. The results suggest that language models should shape hypothesis exploration rather than decide which equations survive.