On this page
- Abstract
- 1. Introduction
- 2. Related work
- 2.1. Fe
- 2.2. Sr
- 2.3. AutoML
- 3. SR as FE
- 4. Experimental setup
- 4.1. Generating synthetic datasets
- 4.2. Real-world datasets
- 4.3. GPlearn, TPOT, and AK runs
- 4.4. Evaluation methodology
- 5. Results
- 5.1. Performance
- 5.2. Robustness
- 6. Discussion
- Data availability statements
- Acknowledgments
- Funding
- Appendix
- ORCID iDs
- Article notes
- References
Abstract
In the realm of machine and deep learning (DL) regression tasks, the role of effective feature engineering (FE) is pivotal in enhancing model performance. Traditional approaches of FE often rely on domain expertise to manually design features for machine learning (ML) models. In the context of DL models, the FE is embedded in the neural network's architecture, making it hard for interpretation. In this study, we propose to integrate symbolic regression (SR) as an FE process before a ML model to improve its performance. We show, through extensive experimentation on synthetic and 21 real-world datasets, that the incorporation of SR-derived features significantly enhances the predictive capabilities of both machine and DL regression models with 34%–86% root mean square error (RMSE) improvement in synthetic datasets and 4%–11.5% improvement in real-world datasets. In an additional realistic use case, we show the proposed method improves the ML performance in predicting superconducting critical temperatures based on Eliashberg theory by more than 20% in terms of RMSE. These results outline the potential of SR as an FE component in data-driven models, improving them in terms of performance and interpretability.
1. Introduction
Machine and deep learning (DL), achieving optimal performance and interpretability in regression tasks stands as a fundamental computational challenge, critical for applications spanning various fields of science and engineering [1–7]. The efficacy of the machine learning (ML) pipeline hinges on numerous components that govern its performance [8–10], explainability [11, 12], and development efficiency [13, 14]. Arguably, feature selection and feature engineering (FE) are the most important steps [15] as they are commonly one of the first steps in the ML pipeline and therefore determine the performance of everything computed afterward [16]. Moreover, the FE process is instrumental in transforming raw data into meaningful representations that empower models to capture underlying patterns effectively [17, 18].
Traditionally, crafting relevant features necessitates domain expertise, a labor-intensive approach that may not fully harness the intricate relationships within complex datasets [19–21]. In contrast, contemporary DL models treat feature extraction as an inherent ‘black box’ process, relinquishing some degree of interpretability and control in favor of automated extraction [3, 22]. Between these extremes, alternative FE methods aim to furnish meaningful features that improve a down-the-line objective [23, 24]. While intuitive and promising, the last group is usually the most time-consuming and computationally intensive, making it challenging or even unrealistic to be efficiently utilized for many cases [24].
To address this challenge, this paper proposes a paradigm shift by advocating the integration of symbolic regression (SR) as an FE method. SR empowers models to autonomously evolve mathematical expressions, capturing intricate data relationships and uncovering latent features that elude manual construction [25–28] by incorporating SR-derived features before applying ML or DL models.
To evaluate this method’s performance, we employ an ‘off-the-shelf’ SR model (GPlearn [29]), automatic ML (AutoML) (Tree-based Pipeline Optimization Tool (TPOT) [30]), and automatic DL models (AutoKeras [31]) on both synthetic and real-world datasets. We investigate how the introduction of SR-derived features impacts the performance of data-driven models while reducing the reliance on developer expertise. Our results demonstrate that integrating SR-derived features significantly enhances (p < 0.01) the predictive capabilities of both ML and DL regression models across a wide range of synthetic (n = 1250) and real-world (n = 1000) datasets, yielding performance gains of up to 86.0% and 34.4% for synthetic datasets and 4.0% and 11.5% for real-world datasets, respectively.
The remainder of this paper is organized as follows: section 2 provides an overview of related work in the field of FE, discussing both traditional methods and recent advances in automated feature extraction. Section 3 delves into our proposed methodology for integrating SR into the FE process. In section 4, we detail our experimental setup and present the datasets used. Section 5 presents and thoroughly analyzes our results. Finally, section 6 explores the implications and insights drawn from our findings, discussing the advantages, limitations, and potential applications of our proposed approach.
2. Related work
FE has long been a pivotal aspect in bolstering the performance and interpretability of ML and DL regression tasks [19, 20]. Traditional approaches have relied on the manual crafting of features by domain experts, yielding potent but labor-intensive methods [25–27]. Conversely, recent advancements in DL have introduced automated feature extraction within the model architecture, often at the expense of interpretability [3, 22]. In this section, we provide an overview of existing research, commencing with a spectrum of FE methodologies and their implications. Subsequently, we provide an overview of the main groups of SR methods and recent developments in the field, highlighting its potential as an automated FE (AFE) method.
2.1. Fe
Informally, FE involves the creation, selection, transformation, and manipulation of features in a dataset to enhance the performance of a down-the-line data-driven model. The importance of FE in ML and regression tasks is widely acknowledged [32, 33]. As such, a growing body of work explores AFE methods [34, 35]. Given the complexity of this task, researchers have employed diverse strategies to tackle this challenge. These include genetic programming [36], evolutionary algorithms [37], neural architecture search (NAS) for automatic feature construction [10, 38], and wrapper feature selection [24], among others. While these approaches alleviate the manual burden, they often fall short in terms of interpretability.
Traditional FE methods typically necessitate domain-specific expertise to devise relevant features tailored to specific problem domains [39]. These methods have been extensively employed in various fields, including natural language processing, computer vision, and sensor data analysis [40–42]. For instance, in the context of stroke risk prediction (as exemplified in [43]), it is common practice to incorporate a feature encompassing body mass index (BMI = weight/height2), effectively amalgamating weight and height parameters.
Feature transformation is a common FE practice involving data modification to enhance modeling suitability. This may include scaling, normalization, or applying mathematical functions like logarithms to address skewed distributions. As datasets grow larger and more complex, practitioners resort to computationally intensive FE techniques. Feature extraction methods create new features by transforming or combining existing ones. Common techniques include principal component analysis [44, 45], independent component analysis [46], and autoencoders [47]. These methods can automatically generate new features or reduce data dimensionality while preserving essential information, proving valuable for a wide range of ML and DL models [48–50]. For example, [51] applied principal component analysis to data derived from a socioeconomic questionnaire regarding barriers to healthcare.
A few studies have examined the potential of genetic algorithms (GA) to automatically generate meaningful features. de Melo and Banzhaf [52] evaluate a hybrid approach called Kaizen Programming that combines evolutionary computation (EC) and statistical methods (ordinary least squares (OLSs)) to perform automatic FE for deterministic regression models. They demonstrate that their model outperforms traditional Genetic Programming and other methods by producing high-quality solutions with fewer function evaluations. In contrast to the current study, they use the EC-derived features as inputs to an OLSs analysis, and not to ML or DL models. Heaton [36] introduce a modular approach that utilizes SR and combines EC with FE to extract hidden flow physics from sparse data, employing gene expression programming and sequential threshold ridge regression to discover equations, analyze errors, and reveal hidden physics in fluid dynamics. They, too, do not estimate the contribution of such features to ML or DL models. [53] proposes to apply AFE for automatically generating features as an input layer to neural network (NN). Leveraging genetic programming, the algorithm explores the mathematical expression space to identify effective features to enhance accuracy of a given DNN model. Unlike the targeted integration of features into specific DNN models, our approach emphasizes the broader scope of applying SR techniques within AutoML pipelines, facilitating the discovery and optimization of models across diverse ML tasks and architectures.
In the following subsection we discuss the different existing approaches of tackling the challenge of SR.
2.2. Sr
SR is approached via various strategies, broadly classified into four primary categories based on computational techniques: brute-force search, sparse regression, DL, and GA [54, 55]. Each category has its unique merits and limitations, with no single approach prevailing over others, as demonstrated in a recent comparative survey [56].
Brute-force SR models theoretically possess the capability to solve any SR task by exhaustively testing all possible equations to identify the best-performing one [57]. Nevertheless, the practical application of brute-force methods frequently proves unfeasible due to their substantial computational requirements, which persist as a challenge even when dealing with small datasets. Moreover, these models tend to overfit when confronted with large and noisy data [58], a common scenario in many real-world datasets [59, 60]. DL SR models excel in handling noisy data due to NNs’ intrinsic resistance to outliers [61]. Nonetheless, empirical studies indicate limited generalization capabilities, constraining their utility [56]. Notably, [62] introduced a deep SR (DSR) model catering to general SR tasks, employing reinforcement learning to train a generative recurrent NN model for symbolic expressions. Moreover, DSR integrates a variant of the Monte Carlo policy gradient approach to customize the generative model for exact formulas. Sparse regression methods significantly narrow the exploration scope by identifying concise models through sparsity-driven optimization [63].
Finally, GA SR models efficiently incorporate prior knowledge to constrain the function search space [64]. For instance, SR can adhere to predefined solution shapes [65–68], or employ probabilistic models to sample grammar rules governing solution generation [69–72]. An effective yet simple GA-based SR implementation is the gplearn Python Library [73]. It commences by generating a population of basic random formulas, structured as tree-like relationships between independent variables (features) and dependent variables (targets). Subsequently, through stochastic optimization, it iterates on subtree replacement, recombination, fitness evaluation by executing trees, and stochastic survival of the fittest. This technique demonstrates proficiency in solving real-world problems and achieves one of the top ranking in studies comparing SR models [55]. Thus, it can serve as a foundational framework for more intricate models, as we present in this work.
2.3. AutoML
AutoML[74] has emerged as a transformative technology in the field of artificial intelligence and ML. It aims to automate and simplify the intricate process of building, training, and deploying ML models. Two notable frameworks within the AutoML domain are TPOT and AutoKeras, each offering unique approaches to streamline and optimize the ML pipeline.
TPOT [30]: TPOT is a widely recognized AutoML framework that leverages genetic programming to automatically search and construct effective ML pipelines. Genetic programming involves evolving a population of ML pipelines over generations, with each generation improving upon the previous one. TPOT explores a wide range of preprocessing techniques, FE methods, and ML algorithms, evolving optimal combinations tailored to a specific problem. It assesses the performance of these pipelines using cross-validation and selects the best-performing model. TPOT is particularly valuable when dealing with structured data and tabular datasets.
AutoKeras [31]: AutoKeras is another prominent AutoML framework that specializes in the automation of DL model construction. It simplifies the process of NN architecture search and hyperparameter tuning. AutoKeras employs a technique known as NAS to automatically discover the most suitable NN architectures for a given task. This involves exploring a wide range of NN configurations, including various layers and hyperparameters, to identify the architecture that yields the best performance. AutoKeras is especially beneficial when working with unstructured data types such as images, text, and sequences, where DL approaches excel.
Both TPOT and AutoKeras exemplify the power of AutoML in terms of automating complex decision-making processes in ML. By minimizing the need for manual intervention, they make ML accessible to a broader audience, accelerate model development, and enable non-experts to harness the potential of artificial intelligence for their specific applications. In a recent benchmark study [75] AutoKeras and TPOT showed the best results for wave data classification.
3. SR as FE
In this study, our objective is to investigate the role of SR as a preliminary layer in ML and DL models, essentially functioning as a FE step, generating more intricate features for data-driven models to leverage. To achieve this, we incorporate an SR model into our workflow, introducing its output as an additional feature for subsequent ML and DL models. Formally, this technique involves the simultaneous training of two models: the SR model and the subsequent ML/DL model. The SR model is trained on the input features, denoted as X, and produces a new SR-derived feature, which is appended to X to create X∗. Subsequently, the ML/DL model is trained on X∗. Both models address the same regression task with respect to a specified target feature, denoted as y.
To be exact, let us assume a given dataset D ∈ Rn×m with n rows and m features such that the features are divided into source (X) and target (y) features. Consistent with common data-driven model development practices, we initially divide the rows into training and validation subsets. Focusing on the training subset to avoid data leakage [76], we employ the well-known GPlearn SR model [29] to create multiple SR models for the training data, each one contributing a potential feature to X∗. Each instance of the SR model is characterized by a distinct parsimony coefficient. These SR models generate multiple solutions during the search for the optimal equation. Consequently, we select the equation with the lowest root mean square error (RMSE) score across the entire search process, which may not necessarily be the latest one. Subsequently, we train either an ML model using an AutoML model—TPOT [30] or a DL model using an automatic DL model—Autokeras (AK) [31].
Once the models are trained, we compare the performance of the TPOT model on the validation subset of the original data X (referred to as TPOT), treating it as the control sample, and the SR-enhanced data X∗ (referred to as SRTPOT), considering it as the case sample. Similarly, we assess the performance of the AK model on the validation subset of the original data X (referred to as AK) and the SR-enriched data X∗ (referred to as SRAK). In both cases, we calculate the RMSE score of the TPOT or AK models divided by the score of the SRTPOT or SRAK models respectively, ensuring the metric is unit-free and comparable across various datasets. We then subtract 1 from the result and multiply by 100 to express the change in percentages. Thus, in this proposed metric, values greater than zero indicate a favorable performance for the SRTPOT or SRAK models in comparison to the TPOT or AK models, respectively. The metric for comparing the performance of the models is calculated as follows:
Figure 1 provides a schematic representation of this methodology and experiment.
4. Experimental setup
To provide a comprehensive analysis of the proposed method, we used both synthetic and real-world datasets, focusing exclusively on regression tasks with numerical features.
4.1. Generating synthetic datasets
We initiated the experiment with synthetic datasets. To generate these datasets, we followed a procedure of randomly creating polynomials and introducing Gaussian noise. The polynomial generation process involved random selection of the number of features, ranging between 2 and 5, and the highest exponent for each variable in each term, fluctuating between 1 and 3. Once a polynomial was randomly generated, we produced a predefined number of n data samples (equivalent to the number of rows in the dataset). These samples were generated by assigning a value between −2 and 2 to each feature, following a uniform distribution. This range was chosen to ensure clear differentiation between symmetric and asymmetric functions, which exhibit different behaviors around zero. Additionally, higher-order polynomials tend to yield values closer to zero in the range of −1 to 1, while larger values between [−2, −1] and [1, 2] allow for rich samples of polynomials, focusing on a relatively small value range to prevent numerical issues such as float overflow. We computed the target feature (y) for each row based on the polynomial, adding Gaussian noise with a mean value of zero and a standard deviation of 5% of the original y value. The noise percentage is defined by the mean of the entire sample, and not for each observation individually.
4.2. Real-world datasets
For the real-world datasets, we utilized datasets from a recent benchmarking study on AutoML regression tasks [77]. Specifically, we analyzed a total of 20 datasets from nine studies [78–86]. The only modification applied to these datasets was the removal of categorical variables, as this study exclusively focused on numerical variables. This alteration did not impact our ability to evaluate the SRTPOT and SRAK methods, as we compared their results to TPOT and AK models trained on the exact same datasets, specifically using an identical train-test split in each case.
In addition, inspired by [87], we examined the method’s performance in predicting superconducting critical temperatures based on Eliashberg theory. Estimation of superconducting critical temperatures is an extremely active field of research which has drawn extensive scholarly interest [88]. Xie et al [87] developed an SR model for this purpose using artificially generated α2F functions and computed critical temperatures Tc using numerical solutions of the Eliashberg equations. They tested their model on hydride superconductors and found a substantial improvement compared to traditional equations in the field. As [87] had already developed an SR model for this purpose, we extended their findings by training AutoML models either with or without the SR feature based on their work. We decided to use this case due to its physical importance and relatively large dataset.
4.3. GPlearn, TPOT, and AK runs
Next, we describe how we ran the GPlearn, TPOT, and AK models in our experiments. As these experiments are designed to compare the performance of AutoML models either with or without the SR-derived features, we mostly used the default configurations of these models.
For the GPlearn model, we used the four basic operators (addition, subtraction, multiplication, and division). We also examined 200 runs with the default GPlearn operators and found no significant difference (not presented). We conducted the modeling process over 50 generations, testing the model six times using different parsimony coefficients (0.005, 0.01, 0.02, 0.03, 0.04, 0.05). For each test, we selected the parsimony coefficient that resulted in the lowest RMSE on the training data. Apart from these hyperparameters, all other hyperparameters were set to the default values provided by GPlearn. As for the TPOT and AutoKeras models, we used the default models’ configuration either with or without the SR-derived feature. The only modification we applied was to limit the TPOT run time to ten minutes.
4.4. Evaluation methodology
To ensure comprehensive evaluation, we repeated the assessment process 50 times, each time with a different split between the training and validation cohorts, for each dataset, resulting in a total of 1000 runs. For both synthetic and real-world datasets, the training cohort comprised 80% of the dataset, while the validation cohort contained the remaining 20%.
To explore the robustness of our proposed method, we conducted two additional experiments. First, we performed a total of 1250 repetitions of the synthetic dataset analysis, varying sample sizes (100, 500, 1000, 5000, 10 000) and noise levels (1%–5%). Each configuration consisted of 50 repetitions. Second, we investigated the influence of the number of terms and the non-linearity of the data on our method’s performance. Non-linearity was measured in two ways: by dividing the RMSE of a linear regression (LR) model by the standard deviation of the target variable and by using 1 −R2 of the LR model trained on the training dataset. The p-value for statistical significance was set at p ⩽ 0.01.
| Method | Features | RMSE | Comments |
|---|---|---|---|
| True polynomial | x3 1 ∗x3 2 + x3 3 + x3 1 | 0.29 | RMSE not 0 due to the added noise |
| Fitted SR | x3 1 ∗x3 2 + x3 3 + 2 ∗x1 (FSR) | 1.31 | Note that fitted SR is not identical to true polynomial |
| LR | 9.38 | Linear regression with original features | |
| TPOT | x1,x2,x3 | 0.99 | TPOT AutoML with original features |
| AK | 0.70 | AutoKeras AutoML with original features | |
| SRTPOT | x1,x2,x3, FSR | 0.79 | TPOT with original features and Fitted SR feature |
| SRAK | 0.39 | AutoKeras with original features and Fitted SR feature |
5. Results
In this section, we present the outcomes of our experiments. We begin by reporting the performance of our proposed method on both synthetic and real-world datasets. Subsequently, we demonstrate the robustness of our approach through various assessments.
5.1. Performance
Table 1 demonstrates the results of one synthetic dataset. We begin by randomly generating the polynomial x3 1 ∗x3 2 + x3 3 + x3 1. As we add 5% Gaussian noise, the true polynomial prediction RMSE is nonzero and equals 0.29. We fit the SR model, which provides the polynomial x3 1 ∗x3 2 + x3 3 + 2 ∗x1. While the first two terms are correct, the third term is not accurate, resulting in an RMSE score of 1.31. Even though both the TPOT and AK models outperform the SR model with RMSE scores of 0.99 and 0.70, adding the SR-derived feature substantially improves these models. When training the SRTPOT and SRAK models with the SR-derived feature, the TPOT RMSE score improves from 0.99 to 0.79 and the AK RMSE score improves from 0.70 to 0.36.
Figure 2 provides a comprehensive overview of the model performances. Figures 2(a) and (b) pertain to the synthetic datasets, showcasing the relative improvements achieved by the SRTPOT model over the TPOT model and the SRAK model over the AK model, respectively. These synthetic datasets encompassed 5000 samples in each run and 5% noise level. Additional datasets are analyzed in section 5.2. On average, the TPOT model displayed a mean RMSE of 86.0% higher than that of the SRTPOT model, with a median difference of 6.5%. Similarly, the AK model exhibited a mean RMSE of 34.4% higher than that of the SRAK model, with a median difference of 6.9%. Notably, the results displayed considerable positive skewness. Figure 2 presents values up to 100%, due to visual convenience, allowing an easier review of the results. The full range plot is presented in the appendix. In addition, we verify that the results are still positive and statistically significant following outlier removal and present this analysis in the appendix.
Figures 2(c) and (d) detail the results for the real-world datasets. The advantage of the SRTPOT and SRAK models in these datasets is comparatively more modest compared to the synthetic datasets. Nonetheless, it remains substantial in both magnitude and statistical significance (p < 0.01). In particular, the TPOT model was outperformed by 4.0% (p < 0.01), with a positive median difference slightly above zero. In contrast, the SRAK model outperformed the AK model by 11.5% (p < 0.01), with a median difference of 1.2%.
Figure 3 presents the relative performances for superconducting critical temperature prediction. The SR-based TPOT and AK models exhibited improvements in mean RMSE by 20.3% and 23.4%, respectively. In absolute terms, the SR model developed in [87] obtained an RMSE score of 17.31 degrees. The TPOT and AK models obtained 11.71 and 11.13 degrees RMSE respectively; when integrating the SR model into the TPOT and AK training process, the RMSE scores improved to 9.81 and 9.06 degrees, respectively. The RMSE scores of these models are presented in figure 4.
5.2. Robustness
In addition, figure 5 presents robustness tests encompassing various sample sizes and noise levels. Across all 25 configurations, which varied in sample size (100, 500, 1000, 5000, 10 000) and noise levels (1%–5%) the SRTPOT and SRAK models consistently improved mean RMSE scores. The cells with 5% noise and 5000 observations correspend to the two top subfigures in figure 2. As expected, the most significant improvements were observed in datasets with lower noise levels and smaller sample sizes, aligning with SR’s known advantage in such scenarios. Despite a decrease in improvement percentages by 143.7% (ML) or 25.1% (DL) for each 1% increase in noise level, and by 0.05% (ML) or 0.02% (DL) for each additional observation, substantial improvements were still observed in datasets with 5% noise and 10 000 observations, showing a mean improvement of 36% for ML and 23% for DL, respectively.
Moreover, figure 6 presents robustness tests for the complexity of the generated polynomials. The horizontal axis presents the number of terms in the polynomial expression and the vertical axis presents the non-linearity, measured either with the RMSE score of the LR model divided by the standard deviation of the target variable, or by 1 −R2 of the LR model. While the number of terms has no statistically significant effect, in all four subfigures it is evident that the contribution of the SR layer is more substantial in non-linear datasets. The OLSs coefficients of both robustness tests are summarized in table A.1 in the appendix.
6. Discussion
In this study, we have introduced a novel approach to FE by incorporating SR into ML and DL regression models. Our findings unequivocally demonstrate the potential of SR-derived features to significantly enhance the predictive performance of data-driven models while reducing the reliance on extensive domain expertise. By enabling models to autonomously evolve mathematical expressions that capture intricate data relationships, SR bridges the gap between interpretability and complexity. Developing SR models is also relatively simple and requires significantly less computation time than ML and DL models.
As illustrated in figure 2, our results show that the proposed SR FE method can statistically improve the average performance of both synthetic and real-world datasets across both ML and DL-based models. As demonstrated in table 1, the SR-derived feature improves the TPOT and AK models even though the SR model itself results in an inferior RMSE score. This improvement is independent of the data type or the specific data-driven model used. Moreover, the median value in all cases exceeds 0, indicating that the proposed method enhances the majority of the samples. In more complex real-world datasets, the mean improvement for ML models is 4.0%, while for DL models, it is 11.5%. It’s important to note that in some cases, many models remain unchanged or experience only slight modifications, as evidenced by the large number of datasets with a relative performance of 0. This outcome is a result of both ML and DL models often performing feature selection, potentially disregarding the features generated by our method if they are found to be non-beneficial. Our analysis also extended to the prediction of superconducting critical temperatures, where the integration of SR-derived features into TPOT and AK models resulted in significant improvements, with mean RMSE reductions of 20.3% and 23.4%, respectively, as shown in figure 3. This highlights the effectiveness of our approach in a physics-based context, particularly when using SR models tailored for specific applications, as demonstrated by the specialized SR model developed in [87].
After establishing the effectiveness of the proposed method, we turned our attention to its robustness. We conducted extensive robustness tests that assessed the contribution of SR in 1250 ML and DL training processes under varying conditions. Based on this data, we computed a two-dimensional sensitivity analysis for the number of samples in a dataset, their noise levels, and the complexity of the regression task (indicated by the number of terms in the mathematical equation) alongside the non-linearity coefficient, as presented in figures 5 and 6. Based on these results, and as indicated by table A.1, we observed a negative correlation between an increase in the number of samples, noise levels, and the relative performance of the proposed method. This observation aligns with the known notion that larger and cleaner datasets are generally easier to handle for data-driven models [89]. Nevertheless, even for datasets with 10 000 samples and 5% Gaussian noise, the proposed method demonstrates a relative average performance increase of 36% and 23% for ML and DL models, respectively, reaffirming its robustness to both noise and sample size. Additionally, as datasets become more complex, as depicted in figure 6, the proposed method continues to improve (or at least, not worsen) model performance. Notably, for linearly dependent datasets (i.e. with a non-linearity coefficient close to zero), the proposed method does not contribute to model performance. However, even with slight non-linearity, the proposed method demonstrates significant improvement on average.
While our study underscores the potential of SR-derived features, numerous challenges remain. The computational complexity of SR, particularly for larger datasets, necessitates further exploration of efficient optimization strategies [90]. Furthermore, the applicability of SR may vary depending on dataset characteristics, necessitating investigations into its adaptability to diverse domains and computational properties of the dataset [56, 91]. Additionally, this study solely employed one SR method—the GPlearn model [29]. Further exploration of other SR models (as proposed in [56]) could yield different results and pave the way for a meta-learning-based approach to select the best SR model based on dataset characteristics [9]. Moreover, exploring the potential of SR in time series or image analysis could extend its applicability across various domains.
Data availability statements
The data that support the findings of this study are openly available at the following URL/DOI: https://github.com/AssafS91/Symbolic-Regression-as-Feature-Engineering-Method-for-Machine-and-Deep-Learning-Regression-Tasks.
Acknowledgments
We express our gratitude to Amir Dalal for his invaluable support in managing the data related to superconducting critical temperatures. T L wishes to thank Alex Liberzon for encouraging him to pursue this line of work.
Funding
This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.
Appendix
Figure A.1 is equivalent to figure 2 but displays the entire x-axis, including some very high observations. Figure A.2 is also equivalent to figure 2, but includes an outlier removal using a threshold of Z-score = 3. While the relative improvements are somewhat lower, they are still positive and statistically significant. Table A.1 summarizes the robustness tests performed in figures 5 and 6.
| Variable | Model 1 | Model 2 | Model 3 | Model 4 | Model 5 | Model 6 |
|---|---|---|---|---|---|---|
| Model type | TPOT | AK | TPOT | AK | TPOT | AK |
| # Samples | −0.05 (0.01) | −0.02 (0.00) | ||||
| Noise | −143.7 | −25.1 | ||||
| (0.00) | (0.00) | |||||
| # Terms | −10.78 | −0.27 | −17.29 | 0.15 | ||
| (0.49) | (0.96) | (0.29) | (0.45) | |||
| Non-linearity (LR/STD) | 356.72 (0.00) | 132.19 (0.00) | ||||
| Non-linearity (1 −R2) | 391.50 | 145.05 | ||||
| (0.00) | (0.00) | |||||
| R2 | 0.48 | 0.69 | 0.76 | 0.80 | 0.78 | 0.88 |
Note: P-values are shown in parentheses.
ORCID iDs
Assaf Shmuel https://orcid.org/0000-0002-1794-9381 Oren Glickman https://orcid.org/0009-0000-5158-7372 Teddy Lazebnik https://orcid.org/0000-0002-7851-8147
Article notes
- Publication history
- Received 22 February 2024 · Accepted 28 May 2024 · Published 12 June 2024
- Keywords
- symbolic regression
- neural network
- data-driven physics
- feature engineering
- data science
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