Understanding and predicting the activity of oxide perovskite catalysts for the oxygen evolution reaction (OER) requires descriptors that are both accurate and physically interpretable. While symbolic regression (SR) offers a path to discover such formulas, its performance degrades with high-dimensional inputs and small datasets. We present a two-phase framework that combines neural networks (NN), feature importance analysis, and symbolic regression (SR) to discover interpretable descriptors for OER activity in oxide perovskites. In Phase I, using a small dataset and seven structural features, we reproduce and improve the known {\mu}/t descriptor by engineering composite features and applying symbolic regression, achieving training and validation MAEs of 22.8 and 20.8 meV, respectively. In Phase II, we expand to 164 features, reduce dimensionality, and identify LUMO energy as a key electronic descriptor. A final formula using {\mu}/t, {\mu}/RA, and LUMO energy achieves improved accuracy (training and validation MAEs of 22.1 and 20.6 meV) with strong physical interpretability. Our results demonstrate that NN-guided symbolic regression enables accurate, interpretable, and physically meaningful descriptor discovery in data-scarce regimes, indicating interpretability need not sacrifice accuracy for materials informatics.
This paper presents a search for underlying analytic structures among the fundamental parameters of the Standard Model (SM) using symbolic regression and genetic programming. We identify the simplest analytic relationships connecting pairs of these constants and report several notable observations based on about a thousand expressions with relative precision better than 1%. These results may serve as valuable inputs for model builders and artificial intelligence methods aimed at uncovering hidden patterns among the SM constants, or potentially used as building blocks for a deeper underlying law that connects all parameters of the SM through a small set of fundamental constants.
Understanding and modeling nonlinear dynamical systems is a fundamental problem across scientific and engineering domains. While deep learning has demonstrated remarkable potential for learning complex system behavior, achieving models that are both highly accurate and physically interpretable remains a major challenge. To address this, we propose Structured Kolmogorov-Arnold Neural ODEs (SKANODEs), a novel framework that integrates structured state-space modeling with the Kolmogorov-Arnold Network (KAN). SKANODE first employs a fully trainable KAN as a universal function approximator within a structured Neural ODE framework to perform virtual sensing, recovering latent states that correspond to physically interpretable quantities such as positions and velocities. Once this structured latent representation is established, we exploit the symbolic regression capability of KAN to extract compact and interpretable expressions for the system's governing dynamics. The resulting symbolic expression is then substituted back into the Neural ODE framework and further calibrated through continued training to refine its coefficients, enhancing both the precision of the discovered equations and the predictive accuracy of system responses. Extensive experiments on both simulated and real-world systems demonstrate that SKANODE achieves superior performance while offering interpretable, physics-consistent models that uncover the underlying mechanisms of nonlinear dynamical systems.
Hamiltonian systems describe a broad class of dynamical systems governed by Hamiltonian functions, which encode the total energy and dictate the evolution of the system. Data-driven approaches, such as symbolic regression and neural network-based methods, provide a means to learn the governing equations of dynamical systems directly from observational data of Hamiltonian systems. However, these methods often struggle to accurately capture complex Hamiltonian functions while preserving energy conservation. To overcome this limitation, we propose the Finite Expression Method for learning Hamiltonian Systems (H-FEX), a symbolic learning method that introduces novel interaction nodes designed to capture intricate interaction terms effectively. Our experiments, including those on highly stiff dynamical systems, demonstrate that H-FEX can recover Hamiltonian functions of complex systems that accurately capture system dynamics and preserve energy over long time horizons. These findings highlight the potential of H-FEX as a powerful framework for discovering closed-form expressions of complex dynamical systems.
Inspired by the Kolmogorov-Arnold representation theorem, KANs offer a novel framework for function approximation by replacing traditional neural network weights with learnable univariate functions. This design demonstrates significant potential as an efficient and interpretable alternative to traditional MLPs. However, KANs are characterized by a substantially larger number of trainable parameters, leading to challenges in memory efficiency and higher training costs compared to MLPs. To address this limitation, we propose to generate weights for KANs via a smaller meta-learner, called MetaKANs. By training KANs and MetaKANs in an end-to-end differentiable manner, MetaKANs achieve comparable or even superior performance while significantly reducing the number of trainable parameters and maintaining promising interpretability. Extensive experiments on diverse benchmark tasks, including symbolic regression, partial differential equation solving, and image classification, demonstrate the effectiveness of MetaKANs in improving parameter efficiency and memory usage. The proposed method provides an alternative technique for training KANs, that allows for greater scalability and extensibility, and narrows the training cost gap with MLPs stated in the original paper of KANs. Our code is available at https://github.com/Murphyzc/MetaKAN.
Baryonic physics has a considerable impact on the distribution of matter in our Universe on scales probed by current and future cosmological surveys, acting as a key systematic in such analyses. We seek simple symbolic parametrisations for the impact of baryonic physics on the matter power spectrum for a range of physically motivated models, as a function of wavenumber, redshift, cosmology, and parameters controlling the baryonic feedback. We use symbolic regression to construct analytic approximations for the ratio of the matter power spectrum in the presence of baryons to that without such effects. We obtain separate functions of each of four distinct sub-grid prescriptions of baryonic physics from the CAMELS suite of hydrodynamical simulations (Astrid, IllustrisTNG, SIMBA and Swift-EAGLE) as well as for a baryonification algorithm. We also provide functions which describe the uncertainty on these predictions, due to both the stochastic nature of baryonic physics and the errors on our fits. The error on our approximations to the hydrodynamical simulations is comparable to the sample variance estimated through varying initial conditions, and our baryonification expression has a root mean squared error of better than one percent, although this increases on small scales. These errors are comparable to those of previous numerical emulators for these models. Our expressions are enforced to have the physically correct behaviour on large scales and at high redshift. Due to their analytic form, we are able to directly interpret the impact of varying cosmology and feedback parameters, and we can identify parameters which have little to no effect. Each function is based on a different implementation of baryonic physics, and can therefore be used to discriminate between these models when applied to real data. We provide publicly available code for all symbolic approximations found.
Symbolic regression (SR) aims to discover closed-form mathematical expressions that accurately describe data, offering interpretability and analytical insight beyond standard black-box models. Existing SR methods often rely on population-based search or autoregressive modeling, which struggle with scalability and symbolic consistency. We introduce LIES (Logarithm, Identity, Exponential, Sine), a fixed neural network architecture with interpretable primitive activations that are optimized to model symbolic expressions. We develop a framework to extract compact formulae from LIES networks by training with an appropriate oversampling strategy and a tailored loss function to promote sparsity and to prevent gradient instability. After training, it applies additional pruning strategies to further simplify the learned expressions into compact formulae. Our experiments on SR benchmarks show that the LIES framework consistently produces sparse and accurate symbolic formulae outperforming all baselines. We also demonstrate the importance of each design component through ablation studies.
Symbolic regression is a fundamental tool for discovering interpretable mathematical expressions from data, with broad applications across scientific and engineering domains. Recently, large language models (LLMs) have demonstrated strong performance in this task, leveraging embedded scientific priors and reasoning capabilities to surpass traditional methods. However, existing LLM-based approaches, such as LLM-SR, often over-rely on internal priors, lacking explicit data understanding and systematic reflection during equation generation. To address these limitations, we propose DrSR (Dual Reasoning Symbolic Regression), a framework that combines data-driven insight with reflective learning to enhance both robustness and discovery capability. Specifically, DrSR guides LLMs to analyze structural relationships (e.g., monotonicity, nonlinearity, and correlation) within the data to generate structured descriptions. Simultaneously, it monitors equation performance and establishes a feedback loop to refine subsequent generations. By integrating data understanding and generation reflection in a closed loop, DrSR enables more efficient exploration of the symbolic expression space. Experiments across interdisciplinary datasets in physics, chemistry, biology, and materials science demonstrate that DrSR substantially improves the valid equation rate and consistently outperforms both classical and recent LLM-based methods in terms of accuracy, generalization, and search efficiency. These results underscore its potential for scientific equation discovery.
Diffusion has emerged as a powerful framework for generative modeling, achieving remarkable success in applications such as image and audio synthesis. Enlightened by this progress, we propose a novel diffusion-based approach for symbolic regression. We construct a random mask-based diffusion and denoising process to generate diverse and high-quality equations. We integrate this generative processes with a token-wise Group Relative Policy Optimization (GRPO) method to conduct efficient reinforcement learning on the given measurement dataset. In addition, we introduce a long short-term risk-seeking policy to expand the pool of top-performing candidates, further enhancing performance. Extensive experiments and ablation studies have demonstrated the effectiveness of our approach.
Modeling propagation is the cornerstone for designing and optimizing next-generation wireless systems, with a particular emphasis on 5G and beyond era. Traditional modeling methods have long relied on statistic-based techniques to characterize propagation behavior across different environments. With the expansion of wireless communication systems, there is a growing demand for methods that guarantee the accuracy and interoperability of modeling. Artificial intelligence (AI)-based techniques, in particular, are increasingly being adopted to overcome this challenge, although the interpretability is not assured with most of these methods. Inspired by recent advancements in AI, this paper proposes a novel approach that accelerates the discovery of path loss models while maintaining interpretability. The proposed method automates the model formulation, evaluation, and refinement, facilitating model discovery. We evaluate two techniques: one based on Deep Symbolic Regression, offering full interpretability, and the second based on Kolmogorov-Arnold Networks, providing two levels of interpretability. Both approaches are evaluated on two synthetic and two real-world datasets. Our results show that Kolmogorov-Arnold Networks achieve R^2 values close to 1 with minimal prediction error, while Deep Symbolic Regression generates compact models with moderate accuracy. Moreover, on the selected examples, we demonstrate that automated methods outperform traditional methods, achieving up to 75% reduction in prediction errors, offering accurate and explainable solutions with potential to increase the efficiency of discovering next-generation path loss models.
In science, we are interested not only in forecasting but also in understanding how predictions are made, specifically what the interpretable underlying model looks like. Data-driven machine learning technology can significantly streamline the complex and time-consuming traditional manual process of discovering scientific laws, helping us gain insights into fundamental issues in modern science. In this work, we introduce a pre-trained symbolic foundation regressor that can effectively compress complex data with numerous interacting variables while producing interpretable physical representations. Our model has been rigorously tested on non-network symbolic regression, symbolic regression on complex networks, and the inference of network dynamics across various domains, including physics, biochemistry, ecology, and epidemiology. The results indicate a remarkable improvement in equation inference efficiency, being three times more effective than baseline approaches while maintaining accurate predictions. Furthermore, we apply our model to uncover more intuitive laws of interaction transmission from global epidemic outbreak data, achieving optimal data fitting. This model extends the application boundary of pre-trained symbolic regression models to complex networks, and we believe it provides a foundational solution for revealing the hidden mechanisms behind changes in complex phenomena, enhancing interpretability, and inspiring further scientific discoveries.
Large language models (LLMs) have revolutionized algorithm development, yet their application in symbolic regression, where algorithms automatically discover symbolic expressions from data, remains constrained and is typically designed manually by human experts. In this paper, we propose a learning-to-evolve framework that enables LLMs to automatically design selection operators for evolutionary symbolic regression algorithms. We first identify two key limitations in existing LLM-based algorithm evolution techniques: code bloat and a lack of semantic guidance. Bloat results in unnecessarily complex components, and the absence of semantic awareness can lead to ineffective exchange of useful code components, both of which can reduce the interpretability of the designed algorithm or hinder evolutionary learning progress. To address these issues, we enhance the LLM-based evolution framework for meta symbolic regression with two key innovations: bloat control and a complementary, semantics-aware selection operator. Additionally, we embed domain knowledge into the prompt, enabling the LLM to generate more effective and contextually relevant selection operators. Our experimental results on symbolic regression benchmarks show that LLMs can devise selection operators that outperform nine expert-designed baselines, achieving state-of-the-art performance. This demonstrates that LLMs can exceed expert-level algorithm design for symbolic regression.
Genetic Programming (GP) has traditionally entangled the evolution of symbolic representations with their performance-based evaluation, often relying solely on raw fitness scores. This tight coupling makes GP solutions more fragile and prone to overfitting, reducing their ability to generalize. In this work, we propose LaSER (Latent Semantic Representation Regression)} -- a general framework that decouples representation evolution from lifetime learning. At each generation, candidate programs produce features which are passed to an external learner to model the target task. This approach enables any function approximator, from linear models to neural networks, to serve as a lifetime learner, allowing expressive modeling beyond conventional symbolic forms. Here we show for the first time that LaSER can outcompete standard GP and GP followed by linear regression when it employs non-linear methods to fit coefficients to GP-generated equations against complex data sets. Further, we explore how LaSER enables the emergence of innate representations, supporting long-standing hypotheses in evolutionary learning such as the Baldwin Effect. By separating the roles of representation and adaptation, LaSER offers a principled and extensible framework for symbolic regression and classification.
Estimating the network performance using zero-cost (ZC) metrics has proven both its efficiency and efficacy in Neural Architecture Search (NAS). However, a notable limitation of most ZC proxies is their inconsistency, as reflected by the substantial variation in their performance across different problems. Furthermore, the design of existing ZC metrics is manual, involving a time-consuming trial-and-error process that requires substantial domain expertise. These challenges raise two critical questions: (1) Can we automate the design of ZC metrics? and (2) Can we utilize the existing hand-crafted ZC metrics to synthesize a more generalizable one? In this study, we propose a framework based on Symbolic Regression via Genetic Programming to automate the design of ZC metrics. Our framework is not only highly extensible but also capable of quickly producing a ZC metric with a strong positive rank correlation to true network performance across diverse NAS search spaces and tasks. Extensive experiments on 13 problems from NAS-Bench-Suite-Zero demonstrate that our automatically generated proxies consistently outperform hand-crafted alternatives. Using our evolved proxy metric as the search objective in an evolutionary algorithm, we could identify network architectures with competitive performance within 15 minutes using a single consumer GPU.
Though neural networks trained on large datasets have been successfully used to describe and predict many physical phenomena, there is a sense among scientists that, unlike traditional scientific models comprising simple mathematical expressions, their findings cannot be integrated into the body of scientific knowledge. Critics of machine learning's inability to produce human-understandable relationships have converged on the concept of "interpretability" as its point of departure from more traditional forms of science. As the growing interest in interpretability has shown, researchers in the physical sciences seek not just predictive models, but also to uncover the fundamental principles that govern a system of interest. However, clarity around a definition of interpretability and the precise role that it plays in science is lacking in the literature. In this work, we argue that researchers in equation discovery and symbolic regression tend to conflate the concept of sparsity with interpretability. We review key papers on interpretable machine learning from outside the scientific community and argue that, though the definitions and methods they propose can inform questions of interpretability for scientific machine learning (SciML), they are inadequate for this new purpose. Noting these deficiencies, we propose an operational definition of interpretability for the physical sciences. Our notion of interpretability emphasizes understanding of the mechanism over mathematical sparsity. Innocuous though it may seem, this emphasis on mechanism shows that sparsity is often unnecessary. It also questions the possibility of interpretable scientific discovery when prior knowledge is lacking. We believe a precise and philosophically informed definition of interpretability in SciML will help focus research efforts toward the most significant obstacles to realizing a data-driven scientific future.
Accurately modeling the friction torque in robotic joints has long been challenging due to the request for a robust mathematical description. Traditional model-based approaches are often labor-intensive, requiring extensive experiments and expert knowledge, and they are difficult to adapt to new scenarios and dependencies. On the other hand, data-driven methods based on neural networks are easier to implement but often lack robustness, interpretability, and trustworthiness--key considerations for robotic hardware and safety-critical applications such as human-robot interaction. To address the limitations of both approaches, we propose the use of symbolic regression (SR) to estimate the friction torque. SR generates interpretable symbolic formulas similar to those produced by model-based methods while being flexible to accommodate various dynamic effects and dependencies. In this work, we apply SR algorithms to approximate the friction torque using collected data from a KUKA LWR-IV+ robot. Our results show that SR not only yields formulas with comparable complexity to model-based approaches but also achieves higher accuracy. Moreover, SR-derived formulas can be seamlessly extended to include load dependencies and other dynamic factors.
We present a novel approach to symbolic regression using vision-capable large language models (LLMs) and the ideas behind Google DeepMind's Funsearch. The LLM is given a plot of a univariate function and tasked with proposing an ansatz for that function. The free parameters of the ansatz are fitted using standard numerical optimisers, and a collection of such ans\"atze make up the population of a genetic algorithm. Unlike other symbolic regression techniques, our method does not require the specification of a set of functions to be used in regression, but with appropriate prompt engineering, we can arbitrarily condition the generative step. By using Kolmogorov Arnold Networks (KANs), we demonstrate that ``univariate is all you need'' for symbolic regression, and extend this method to multivariate functions by learning the univariate function on each edge of a trained KAN. The combined expression is then simplified by further processing with a language model.
Complexity science offers a wide range of measures for quantifying unpredictability, structure, and information. Yet, a systematic conceptual organization of these measures is still missing. We present a unified framework that locates statistical, algorithmic, and dynamical measures along three axes (regularity, randomness, and complexity) and situates them in a common conceptual space. We map statistical, algorithmic, and dynamical measures into this conceptual space, discussing their computational accessibility and approximability. This taxonomy reveals the deep challenges posed by uncomputability and highlights the emergence of modern data-driven methods (including autoencoders, latent dynamical models, symbolic regression, and physics-informed neural networks) as pragmatic approximations to classical complexity ideals. Latent spaces emerge as operational arenas where regularity extraction, noise management, and structured compression converge, bridging theoretical foundations with practical modeling in high-dimensional systems. We close by outlining implications for physics-informed AI and AI-guided discovery in complex physical systems, arguing that classical questions of complexity remain central to next-generation scientific modeling.
Symbolic Regression (SR) is a powerful technique for automatically discovering mathematical expressions from input data. Mainstream SR algorithms search for the optimal symbolic tree in a vast function space, but the increasing complexity of the tree structure limits their performance. Inspired by neural networks, symbolic networks have emerged as a promising new paradigm. However, most existing symbolic networks still face certain challenges: binary nonlinear operators $\{\times, \div\}$ cannot be naturally extended to multivariate operators, and training with fixed architecture often leads to higher complexity and overfitting. In this work, we propose a Unified Symbolic Network that unifies nonlinear binary operators into nested unary operators and define the conditions under which UniSymNet can reduce complexity. Moreover, we pre-train a Transformer model with a novel label encoding method to guide structural selection, and adopt objective-specific optimization strategies to learn the parameters of the symbolic network. UniSymNet shows high fitting accuracy, excellent symbolic solution rate, and relatively low expression complexity, achieving competitive performance on low-dimensional Standard Benchmarks and high-dimensional SRBench.
Symbolic Regression (SR) is a powerful technique for discovering interpretable mathematical expressions. However, benchmarking SR methods remains challenging due to the diversity of algorithms, datasets, and evaluation criteria. In this work, we present an updated version of SRBench. Our benchmark expands the previous one by nearly doubling the number of evaluated methods, refining evaluation metrics, and using improved visualizations of the results to understand the performances. Additionally, we analyze trade-offs between model complexity, accuracy, and energy consumption. Our results show that no single algorithm dominates across all datasets. We propose a call for action from SR community in maintaining and evolving SRBench as a living benchmark that reflects the state-of-the-art in symbolic regression, by standardizing hyperparameter tuning, execution constraints, and computational resource allocation. We also propose deprecation criteria to maintain the benchmark's relevance and discuss best practices for improving SR algorithms, such as adaptive hyperparameter tuning and energy-efficient implementations.