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Symbolic regression (SR) aims to discover explicit mathematical expressions that explain observed data and is widely used in domains where interpretability is essential. Because interpretability requires expressions to reflect meaningful…

Neural and Evolutionary Computing · Computer Science 2026-05-18 Koki Ikeda , Masahiro Nomura , Ryoki Hamano

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train…

Computational Physics · Physics 2019-02-05 Michele Ceriotti , Michael J. Willatt , Gábor Csányi

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…

Chemical Physics · Physics 2021-02-02 Michael J. Willatt , Félix Musil , Michele Ceriotti

Dynamic optical sensors, as those based on the reflectivity of isotropic dielectrical interfaces, can be useful for measuring small changes in the refractive index of fluid media. Exact and approximated explicit formulas for their…

Optics · Physics 2023-08-02 German Caro , Eduardo Acosta , Liliana Perez , Francisco Veiras

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

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

Materials Science · Physics 2021-02-10 Fabio Le Piane , Matteo Baldoni , Francesco Mercuri

We formulate general rules for a coarse-graining of the dynamics, which we term `symbolic dynamics', of feedback networks with monotone interactions, such as most biological modules. Networks which are more complex than simple cyclic…

Quantitative Methods · Quantitative Biology 2009-03-04 Simone Pigolotti , Sandeep Krishna , Mogens H. Jensen

Robots that interact with humans in a physical space or application need to think about the person's posture, which typically comes from visual sensors like cameras and infra-red. Artificial intelligence and machine learning algorithms use…

Artificial Intelligence · Computer Science 2022-10-25 Richard G. Freedman , Joseph B. Mueller , Jack Ladwig , Steven Johnston , David McDonald , Helen Wauck , Ruta Wheelock , Hayley Borck

The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture multiscale physics. Here, we demonstrate such an approach using…

The accurate modeling of the mechanical behavior of rubber-like materials under multi-axial loading constitutes a long-standing challenge in hyperelastic material modeling. This work employs deep symbolic regression as an interpretable…

Computational Engineering, Finance, and Science · Computer Science 2025-04-09 Rasul Abdusalamov , Mikhail Itskov

Form a pure mathematical point of view, common functional forms representing different physical phenomena can be defined. For example, rates of chemical reactions, diffusion and heat transfer are all governed by exponential-type…

Machine Learning · Computer Science 2019-10-01 Navid Zobeiry , Keith D. Humfeld

The application of learning-based control methods in robotics presents significant challenges. One is that model-free reinforcement learning algorithms use observation data with low sample efficiency. To address this challenge, a prevalent…

Machine Learning · Computer Science 2024-07-19 Andrey Gorodetskiy , Konstantin Mironov , Aleksandr Panov

In this work, we report the application of Raman microspectroscopy for analysis of the refractive index of a range of tissue phantoms. Using both a custom-developed setup with visible laser source and a commercial micro-spectrometer with…

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Quantitative Methods · Quantitative Biology 2021-12-10 Yang Liu , Hisashi Kashima

Symbolic regression (SR) is the task of learning a model of data in the form of a mathematical expression. By their nature, SR models have the potential to be accurate and human-interpretable at the same time. Unfortunately, finding such…

Neural and Evolutionary Computing · Computer Science 2022-07-12 Marco Virgolin , Solon P. Pissis

Integrated interpretability without sacrificing the prediction accuracy of decision making algorithms has the potential of greatly improving their value to the user. Instead of assigning a label to an image directly, we propose to learn…

Machine Learning · Computer Science 2021-04-13 Stephan Alaniz , Diego Marcos , Bernt Schiele , Zeynep Akata

Machine learning techniques play an important role in analyzing spectral data. The spectral data of fish biomass is useful in fish production, as it carries many important chemistry properties of fish meat. However, it is challenging for…

Neural and Evolutionary Computing · Computer Science 2025-05-29 Zhixing Huang , Bing Xue , Mengjie Zhang , Jeremy S. Ronney , Keith C. Gordon , Daniel P. Killeen

Observations of molecular lines are a key tool to determine the main physical properties of prestellar cores. However, not all the information is retained in the observational process or easily interpretable, especially when a larger number…

Astrophysics of Galaxies · Physics 2025-10-08 T. Grassi , M. Padovani , D. Galli , N. Vaytet , S. S. Jensen , E. Redaelli , S. Spezzano , S. Bovino , P. Caselli

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Time-varying optical materials have attracted recent interest for their potential to enable frequency conversion, nonreciprocal physics, photonic time-crystals, and more. However, the description of time-varying materials has been primarily…