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Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over the years. Existing literature mainly focus on selecting a subgraph, through combinatorial optimization, to provide faithful…

Machine Learning · Computer Science 2023-03-07 Wenqian Li , Yinchuan Li , Zhigang Li , Jianye Hao , Yan Pang

Symbolic regression is essential for deriving interpretable expressions that elucidate complex phenomena by exposing the underlying mathematical and physical relationships in data. In this paper, we present an advanced symbolic regression…

Machine Learning · Computer Science 2025-03-13 Sikai Huang , Yixin Berry Wen , Tara Adusumilli , Kusum Choudhary , Haizhao Yang

In Symbolic Regression (SR), Genetic Programming (GP) is a popular search algorithm that delivers state-of-the-art results in term of accuracy. Its success relies on the concept of neutrality, which induces large plateaus that the search…

Machine Learning · Computer Science 2025-11-04 Fabricio Olivetti de Franca , Gabriel Kronberger

Generative Flow Networks (GFlowNets or GFNs) are probabilistic models predicated on Markov flows, and they employ specific amortization algorithms to learn stochastic policies that generate compositional substances including biomolecules,…

Machine Learning · Computer Science 2025-03-21 Shuai Guo , Jielei Chu , Lin Ma , Zhaoyu Li , Tianrui Li

Symbolic regression refers to the task of finding a closed-form mathematical expression to fit a set of data points. Genetic programming based techniques are the most common algorithms used to tackle this problem, but recently,…

Machine Learning · Computer Science 2025-10-10 Ryan T. Tymkow , Benjamin D. Schnapp , Mojtaba Valipour , Ali Ghodshi

Symbolic regression (SR) with genetic programming (GP) aims to discover interpretable mathematical expressions directly from data. Despite its strong empirical success, the theoretical understanding of why GP-based SR generalizes beyond the…

Machine Learning · Computer Science 2026-04-21 Masahiro Nomura , Ryoki Hamano , Isao Ono

Symbolic regression is the process of identifying mathematical expressions that fit observed output from a black-box process. It is a discrete optimization problem generally believed to be NP-hard. Prior approaches to solving the problem…

Neural and Evolutionary Computing · Computer Science 2021-11-19 T. Nathan Mundhenk , Mikel Landajuela , Ruben Glatt , Claudio P. Santiago , Daniel M. Faissol , Brenden K. Petersen

Symbolic regression (SR) searches for analytical expressions representing the relationship between a set of explanatory and response variables. Current SR methods assume a single dataset extracted from a single experiment. Nevertheless,…

Generative Flow Networks (GFlowNets, GFNs) are a generative framework for learning unnormalized probability mass functions over discrete spaces. Since their inception, GFlowNets have proven to be useful for learning generative models in…

Machine Learning · Computer Science 2025-04-17 Lazar Atanackovic , Emmanuel Bengio

Symbolic regression is a powerful technique that can discover analytical equations that describe data, which can lead to explainable models and generalizability outside of the training data set. In contrast, neural networks have achieved…

Machine Learning · Computer Science 2022-03-10 Samuel Kim , Peter Y. Lu , Srijon Mukherjee , Michael Gilbert , Li Jing , Vladimir Čeperić , Marin Soljačić

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

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

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

Symbolic regression searches for analytic expressions that accurately describe studied phenomena. The main attraction of this approach is that it returns an interpretable model that can be insightful to users. Historically, the majority of…

Symbolic regression is a task aimed at identifying patterns in data and representing them through mathematical expressions, generally involving skeleton prediction and constant optimization. Many methods have achieved some success, however…

Machine Learning · Computer Science 2024-08-16 Yusong Deng , Min Wu , Lina Yu , Jingyi Liu , Shu Wei , Yanjie Li , Weijun Li

We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent…

Machine Learning · Computer Science 2020-11-19 Miles Cranmer , Alvaro Sanchez-Gonzalez , Peter Battaglia , Rui Xu , Kyle Cranmer , David Spergel , Shirley Ho

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

Discovering the underlying mathematical expressions describing a dataset is a core challenge for artificial intelligence. This is the problem of $\textit{symbolic regression}$. Despite recent advances in training neural networks to solve…

Machine Learning · Computer Science 2022-07-06 Brenden K. Petersen , Mikel Landajuela , T. Nathan Mundhenk , Claudio P. Santiago , Soo K. Kim , Joanne T. Kim

Symbolic regression aims to replace black-box predictors with concise analytical expressions that can be inspected and validated in scientific machine learning. Kolmogorov-Arnold Networks (KANs) are well suited to this goal because each…

Machine Learning · Computer Science 2026-04-21 Francesco Sovrano , Lidia Losavio , Giulia Vilone , Marc Langheinrich

Generative flow networks (GFlowNets) are a family of algorithms that learn a generative policy to sample discrete objects $x$ with non-negative reward $R(x)$. Learning objectives guarantee the GFlowNet samples $x$ from the target…

Machine Learning · Computer Science 2023-05-15 Max W. Shen , Emmanuel Bengio , Ehsan Hajiramezanali , Andreas Loukas , Kyunghyun Cho , Tommaso Biancalani