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Symbolic Regression (SR) enables the discovery of interpretable mathematical relationships from experimental and simulation data. These relationships are often coined descriptors which are defined as a fundamental materials property that is…

Computational Physics · Physics 2026-02-10 Udaykumar Gajera , Mohsen Sotoudeh , Kanchan Sarkar , Axel Groß

Accurate and explainable artificial-intelligence (AI) models are promising tools for the acceleration of the discovery of new materials, ore new applications for existing materials. Recently, symbolic regression has become an increasingly…

Data Analysis, Statistics and Probability · Physics 2023-05-03 Thomas A. R. Purcell , Matthias Scheffler , Luca M. Ghiringhelli

Symbolic regression (SR) is an emerging branch of machine learning focused on discovering simple and interpretable mathematical expressions from data. Although a wide-variety of SR methods have been developed, they often face challenges…

Machine Learning · Computer Science 2025-02-06 Madhav R. Muthyala , Farshud Sorourifar , You Peng , Joel A. Paulson

PySR is an open-source library for practical symbolic regression, a type of machine learning which aims to discover human-interpretable symbolic models. PySR was developed to democratize and popularize symbolic regression for the sciences,…

Instrumentation and Methods for Astrophysics · Physics 2023-05-08 Miles Cranmer

The high-energy physics community is investigating the potential of deploying machine-learning-based solutions on Field-Programmable Gate Arrays (FPGAs) to enhance physics sensitivity while still meeting data processing time constraints. In…

Symbolic-inference methods have recently found a broad application in materials science. In particular, the Sure-Independence Screening and Sparsifying Operator (SISSO) performs symbolic regression and classification by adopting compressed…

Materials Science · Physics 2024-03-26 Aliaksei Mazheika , Sergey V. Levchenko , Luca M. Ghiringhelli

Symbolic regression (SR) is a challenging task in machine learning that involves finding a mathematical expression for a function based on its values. Recent advancements in SR have demonstrated the effectiveness of pre-trained…

Machine Learning · Computer Science 2023-10-31 Parshin Shojaee , Kazem Meidani , Amir Barati Farimani , Chandan K. Reddy

Interpretable AI can reveal physical principles governing intricate materials properties by uncovering explicit relationships between physical parameters and target properties. The sure-independence screening and sparsifying operator…

Materials Science · Physics 2026-04-10 Lucas Foppa , Matthias Scheffler

Symbolic regression (SR) uncovers mathematical models from data. Several benchmarks have been proposed to compare the performance of SR algorithms. However, existing ground-truth rediscovery benchmarks overemphasize the recovery of "the…

Machine Learning · Computer Science 2025-08-21 Viktor Martinek

Symbolic regression (SR) has emerged as a powerful method for uncovering interpretable mathematical relationships from data, offering a novel route to both scientific discovery and efficient empirical modelling. This article introduces the…

Machine Learning · Computer Science 2026-04-10 Deaglan J. Bartlett , Harry Desmond , Pedro G. Ferreira , Gabriel Kronberger

Interpretability is crucial for machine learning in many scenarios such as quantitative finance, banking, healthcare, etc. Symbolic regression (SR) is a classic interpretable machine learning method by bridging X and Y using mathematical…

Methodology · Statistics 2020-01-17 Ying Jin , Weilin Fu , Jian Kang , Jiadong Guo , Jian Guo

Hardness is a materials' property with implications in several industrial fields, including oil and gas, manufacturing, and others. However, the relationship between this macroscale property and atomic (i.e., microscale) properties is…

The rapid growth in the size of deep learning models strains the capabilities of traditional dense computation paradigms. Leveraging sparse computation has become increasingly popular for training and deploying large-scale models, but…

Machine Learning · Computer Science 2024-06-21 Bobby Yan , Alexander J. Root , Trevor Gale , David Broman , Fredrik Kjolstad

Symbolic Regression (SR) is a regression method that aims to discover mathematical expressions that describe the relationship between variables, and it is often implemented through Genetic Programming, a metaphor for the process of…

Neural and Evolutionary Computing · Computer Science 2025-12-02 Guilherme Seidyo Imai Aldeia

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…

Materials Science · Physics 2024-12-10 Akhil S. Nair , Lucas Foppa , Matthias Scheffler

Describing the world behavior through mathematical functions help scientists to achieve a better understanding of the inner mechanisms of different phenomena. Traditionally, this is done by deriving new equations from first principles and…

Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online…

Machine Learning · Computer Science 2025-02-12 Yuan Tian , Wenqi Zhou , Michele Viscione , Hao Dong , David Kammer , Olga Fink

Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online…

Machine Learning · Computer Science 2025-02-14 Yuan Tian , Wenqi Zhou , Michele Viscione , Hao Dong , David Kammer , Olga Fink

Regression analysis is used for prediction and to understand the effect of independent variables on dependent variables. Symbolic regression (SR) automates the search for non-linear regression models, delivering a set of hypotheses that…

Machine Learning · Computer Science 2025-04-09 Fabricio Olivetti de Franca , Gabriel Kronberger

Symbolic Regression (SR) aims to discover interpretable equations from observational data, with the potential to reveal underlying principles behind natural phenomena. However, existing approaches often fall into the Pseudo-Equation Trap:…

Machine Learning · Computer Science 2026-02-17 Jing Xiao , Xinhai Chen , Jiaming Peng , Qinglin Wang , Menghan Jia , Zhiquan Lai , Guangping Yu , Dongsheng Li , Tiejun Li , Jie Liu
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