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STREAMLINE: A Simple, Transparent, End-To-End Automated Machine Learning Pipeline Facilitating Data Analysis and Algorithm Comparison (2206.12002v1)

Published 23 Jun 2022 in cs.LG, cs.DC, cs.DS, and q-bio.GN

Abstract: Machine learning (ML) offers powerful methods for detecting and modeling associations often in data with large feature spaces and complex associations. Many useful tools/packages (e.g. scikit-learn) have been developed to make the various elements of data handling, processing, modeling, and interpretation accessible. However, it is not trivial for most investigators to assemble these elements into a rigorous, replicatable, unbiased, and effective data analysis pipeline. Automated machine learning (AutoML) seeks to address these issues by simplifying the process of ML analysis for all. Here, we introduce STREAMLINE, a simple, transparent, end-to-end AutoML pipeline designed as a framework to easily conduct rigorous ML modeling and analysis (limited initially to binary classification). STREAMLINE is specifically designed to compare performance between datasets, ML algorithms, and other AutoML tools. It is unique among other autoML tools by offering a fully transparent and consistent baseline of comparison using a carefully designed series of pipeline elements including: (1) exploratory analysis, (2) basic data cleaning, (3) cross validation partitioning, (4) data scaling and imputation, (5) filter-based feature importance estimation, (6) collective feature selection, (7) ML modeling with `Optuna' hyperparameter optimization across 15 established algorithms (including less well-known Genetic Programming and rule-based ML), (8) evaluation across 16 classification metrics, (9) model feature importance estimation, (10) statistical significance comparisons, and (11) automatically exporting all results, plots, a PDF summary report, and models that can be easily applied to replication data.

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Authors (4)
  1. Ryan J. Urbanowicz (15 papers)
  2. Robert Zhang (9 papers)
  3. Yuhan Cui (5 papers)
  4. Pranshu Suri (2 papers)
Citations (13)

Summary

Evaluating the STREAMLINE Framework: An AutoML Approach to Data Analysis

This paper offers a detailed exposition of STREAMLINE, an automated machine learning (AutoML) pipeline designed to tackle the complexities inherent in the execution of machine learning-based data analysis, with a particular focus on binary classification in tabular data. STREAMLINE stands out among AutoML tools, emphasizing in-depth transparency and consistency when analyzing datasets, machine learning algorithms, and other AutoML tools.

Core Contributions

STREAMLINE provides an end-to-end solution that integrates various machine learning component stages into a coherent analysis pipeline. The pipeline includes eleven critical stages such as exploratory analysis, data cleaning, cross-validation, feature scaling and imputation, feature selection, model training with hyperparameter optimization using Optuna, algorithm performance evaluation across 16 classification metrics, and exporting models for replication data. Highlighted within these features are fifteen machine learning algorithms, including common approaches like random forests and innovative techniques such as rule-based genetic programming.

Exploratory Insights and Feature Selection

STREAMLINE introduces rigorous exploratory analysis and a robust feature selection mechanism. It combines Mutual Information (MI) and MultiSURF methods to estimate feature importance prior to modeling. This "collective feature selection" approach provides a more accurate prediction model basis by ensuring that no potentially informative features are inadvertently excluded—a limitation often present in simpler feature selection techniques.

Diversity in Machine Learning Algorithms

Perhaps a most notable facet of this pipeline is the integration of less conventional machine learning algorithms like evolutionary rule-based learning (e.g. ExSTraCS), selected for their potential in capturing complex patterns such as feature interactions and heterogeneity. This integration broadens the toolkit available to practitioners, providing new avenues for insights and interpretation.

Benchmarking and Evaluation

The STREAMLINE pipeline is rigorously evaluated using several standard and synthetic datasets. In its application to the UCI hepatocellular carcinoma dataset, STREAMLINE illustrates the tailored processing from data exploration to model training. Moreover, the pipeline's capabilities are tested across simulated GAMETES datasets and the x-bit multiplexer (MUX) benchmarks to assess its performance in contexts of varying data complexity and interaction epistasis. ExSTraCS consistently demonstrated competitive performance, confirming the pipeline's utility for evaluating novel algorithms alongside traditional ones.

Implications and Future Directions

The implications of this work extend into both practical and theoretical domains. Practically, STREAMLINE equips researchers with a replicable, unbiased analytical framework that minimizes the cumbersome technical hurdles often associated with algorithm selection and tuning in machine learning projects. Theoretically, it provides a standardized environment to interrogate the comparative strengths and capacities of various algorithms, facilitating a deeper understanding of model performance across diverse data contexts.

Looking forward, enhancements to include multi-class and regression applications, alongside expanded algorithm libraries and further pipeline automation aspects, will enhance STREAMLINE's utility. Elements such as Docker to ensure environment reproducibility and streamlined integration with varied cloud infrastructures point towards exciting developmental pathways.

Conclusion

STREAMLINE presents a thoughtful advancement in AutoML pipelines, integrating transparency and completeness into machine learning analytics, enabling detailed exploration and delineation of complex datasets and models. Its contribution to the structured development and rigorous assessment of novel machine learning approaches solidifies its standing as a pivotal resource in computational data science. Future versions hold promise for even broader applicability and deeper insights across data types and analytical challenges.

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