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The industrialization of catalytic processes requires reliable kinetic models for their design, optimization and control. Mechanistic models require significant domain knowledge, while data-driven and hybrid models lack interpretability.…

A data-driven computational method is introduced to extract chemical reaction mechanisms from time series chemical concentration data. It is realized through the use of dynamic symbolic regression in which a sparse analytical form for a…

Chemical Physics · Physics 2026-02-13 Manuel Palma Banos , Joel D. Kress , Rigoberto Hernandez , Galen T. Craven

Symbolic Regression is the study of algorithms that automate the search for analytic expressions that fit data. While recent advances in deep learning have generated renewed interest in such approaches, the development of symbolic…

Instrumentation and Methods for Astrophysics · Physics 2023-12-27 Wassim Tenachi , Rodrigo Ibata , Foivos I. Diakogiannis

The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…

Computational Physics · Physics 2022-11-03 Alberto Hernandez , Adarsh Balasubramanian , Fenglin Yuan , Simon Mason , Tim Mueller

We introduce a data-driven framework to automatically identify interpretable and physically meaningful hyperelastic constitutive models from sparse data. Leveraging symbolic regression, an algorithm based on genetic programming, our…

Symbolic Computation · Computer Science 2025-01-14 Jixin Hou , Xianyan Chen , Taotao Wu , Ellen Kuhl , Xianqiao Wang

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

Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…

Chemical Physics · Physics 2026-05-19 Michael N. Sakano , Alejandro Strachan

Symbolic regression is a powerful system identification technique in industrial scenarios where no prior knowledge on model structure is available. Such scenarios often require specific model properties such as interpretability, robustness,…

The ``black-box'' nature of deep learning models presents a significant barrier to their adoption for scientific discovery, where interpretability is paramount. This challenge is especially pronounced in discovering the governing equations…

Machine Learning · Computer Science 2025-08-26 Riccardo Cappi , Paolo Frazzetto , Nicolò Navarin , Alessandro Sperduti

Symbolic Regression (SR) offers an interpretable alternative to conventional Machine-Learning (ML) approaches, which are often criticized as ``black boxes''. In contrast to standard regression models that require a prescribed functional…

Artificial Intelligence · Computer Science 2026-05-05 Theofanis Aravanis , Grigorios Chrimatopoulos , Mohammad Ferdows , Michalis Xenos , Efstratios Em Tzirtzilakis

Industrial deployment of robotic visual anomaly detection (VAD) is fundamentally constrained by passive perception under diverse 6-DoF pose configurations and unstable operating conditions such as illumination changes and shadows, where…

Computer Vision and Pattern Recognition · Computer Science 2026-03-25 Teng Yan , Binkai Liu , Shuai Liu , Yue Yu , Bingzhuo Zhong

In symbolic regression, the search for analytic models is typically driven purely by the prediction error observed on the training data samples. However, when the data samples do not sufficiently cover the input space, the prediction error…

Machine Learning · Computer Science 2020-04-28 J. Kubalík , E. Derner , R. Babuška

Complex networks describe important structures in nature and society, composed of nodes and the edges that connect them. The evolution of these networks is typically described by dynamics, which are labor-intensive and require expert…

Machine Learning · Computer Science 2024-10-16 Haiquan Qiu , Shuzhi Liu , Quanming Yao

Automated scientific discovery aims to improve scientific understanding through machine learning. A central approach in this field is symbolic regression, which uses genetic programming or sparse regression to learn interpretable…

Neural and Evolutionary Computing · Computer Science 2026-03-11 Sigur de Vries , Sander W. Keemink , Marcel A. J. van Gerven

Most common mechanistic models are traditionally presented in mathematical forms to explain a given physical phenomenon. Machine learning algorithms, on the other hand, provide a mechanism to map the input data to output without explicitly…

Machine Learning · Computer Science 2020-12-22 Waad Subber , Piyush Pandita , Sayan Ghosh , Genghis Khan , Liping Wang , Roger Ghanem

Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex, unphysical formulas when searching a vast space…

Computational Physics · Physics 2026-02-27 Yifeng Guan , Chuyi Liu , Dongzhan Zhou , Lei Bai , Wan-jian Yin , Jingyuan Li , Mao Su

The working mechanisms of complex natural systems tend to abide by concise and profound partial differential equations (PDEs). Methods that directly mine equations from data are called PDE discovery, which reveals consistent physical laws…

Machine Learning · Computer Science 2023-03-17 Mengge Du , Yuntian Chen , Dongxiao Zhang

We propose DiscoverDCP, a data-driven framework that integrates symbolic regression with the rule sets of Disciplined Convex Programming (DCP) to perform system identification. By enforcing that all discovered candidate model expressions…

Machine Learning · Computer Science 2025-12-19 Sveinung Myhre

In the framework of solid mechanics, the task of deriving material parameters from experimental data has recently re-emerged with the progress in full-field measurement capabilities and the renewed advances of machine learning. In this…

Computational Engineering, Finance, and Science · Computer Science 2026-01-27 Ulrich Römer , Stefan Hartmann , Jendrik-Alexander Tröger , David Anton , Henning Wessels , Moritz Flaschel , Laura De Lorenzis

Modeling the unsaturated behavior of porous materials with multimodal pore size distributions presents significant challenges, as standard hydraulic models often fail to capture their complex, multi-scale characteristics. A common…

Geophysics · Physics 2026-03-05 Yejin Kim , Hyoung Suk Suh
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