Interpretable Relational Inference with LLM-Guided Symbolic Dynamics Modeling

Symbolic discovery of governing equations is a long-standing goal in scientific machine learning, yet a fundamental trade-off persists between interpretability and scalable learning. Classical symbolic regression methods yield explicit analytic expressions but rely on combinatorial search, whereas neural networks scale efficiently with data and dimensionality but produce opaque representations. In this work, we introduce Symbolic Kolmogorov-Arnold Networks (Symbolic-KANs), a neural architecture that bridges this gap by embedding discrete symbolic structure directly within a trainable deep network. Symbolic-KANs represent multivariate functions as compositions of learned univariate primitives applied to learned scalar projections, guided by a library of analytic primitives, hierarchical gating, and symbolic regularization that progressively sharpens continuous mixtures into one-hot selections. After gated training and discretization, each active unit selects a single primitive and projection direction, yielding compact closed-form expressions without post-hoc symbolic fitting. Symbolic-KANs further act as scalable primitive discovery mechanisms, identifying the most relevant analytic components that can subsequently inform candidate libraries for sparse equation-learning methods. We demonstrate that Symbolic-KAN reliably recovers correct primitive terms and governing structures in data-driven regression and inverse dynamical systems. Moreover, the framework extends to forward and inverse physics-informed learning of partial differential equations, producing accurate solutions directly from governing constraints while constructing compact symbolic representations whose selected primitives reflect the true analytical structure of the underlying equations. These results position Symbolic-KAN as a step toward scalable, interpretable, and mechanistically grounded learning of governing laws.

Dynamical systems are fundamental to modeling the natural world, yet modeling them involves a persistent trade-off: manually prescribed mechanistic models are interpretable by design but often overly simplistic and misspecified; in contrast, flexible data-driven neural methods lack physical insight. Hybrid modeling aims for the best of both worlds by combining a prescribed or symbolic, physics-based component with a flexible neural network. A critical challenge, however, is that the neural component may relearn mechanistic parts, yielding redundant and uninterpretable models, especially when the symbolic structure itself is discovered from data. Existing methods based on standard $L^2$ regularization rely on a projection argument that breaks when the symbolic component is learned through sparse discovery, allowing the neural augmentation to overlap with symbolic structure. We introduce OrthoReg (Orthogonal Regularization), which directly penalizes overlap between the symbolic and neural components, preventing symbolic structure from being absorbed by the neural residual. This yields a complementary decomposition: the symbolic part captures what the library can express, and the neural part captures what remains. On benchmark dynamical systems with partial library mismatch, OrthoReg improves symbolic recovery and out-of-distribution behavior.

What mathematical functions do neural network components learn? Symbolic distillation addresses this question by expressing neural network components with interpretable, closed-form mathematical expressions that expose the functional structure learned during training. We develop symbolic distillation as a systematic, architecture-agnostic methodology, and release our approach as the open-source SymTorch package - a PySR-powered library built natively for the PyTorch ecosystem. Applying this methodology across diverse architectures, we find that SymTorch is successful in the automated discovery of physical laws. Specifically, our approach (1) recovers pairwise interaction forces from graph neural networks trained on empirical $n$-body observations, (2) distills the exact closed-form PDE/ODE solutions of multiple physical systems, including the value of constants, from physics-informed neural networks trained on sparse data, and (3) uncovers the chaotic dynamics of the Lorenz system from high-dimensional data, ultimately outperforming the base neural network on downstream prediction tasks. We further demonstrate the utility of our framework for model interpretability by providing an optimized implementation of SLIME - a symbolic extension to the LIME explainability method. SLIME consistently outperforms LIME across predictive metrics across eight popular classification and regression benchmarks, while still providing an interpretable local symbolic model. Lastly, we investigate replacing transformer MLP layers with symbolic surrogates: replacing 1-7 layers with symbolic approximations yields 2-19% throughput improvements and up to 18.7% VRAM reduction, with the resulting hybrid models lying on the Pareto front of throughput versus perplexity among open-source LLMs of comparable scale.