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UNNT: A novel Utility for comparing Neural Net and Tree-based models.

Vineeth Gutta1, Satish Ranganathan Ganakammal2, Sara Jones2

  • 1Department of Computer & Information Sciences, University of Delaware, Newark, Delaware, United States of America.

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Tree-based models like XGBoost show improved accuracy for cancer drug response prediction compared to deep learning models. An open-source library, UNNT, simplifies comparing these machine learning approaches.

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Area of Science:

  • Computational biology
  • Machine learning in oncology

Background:

  • Deep learning (DL) is increasingly used in cancer research, particularly for drug response prediction.
  • Advances in data generation, algorithms, and computing power accelerate DL adoption.
  • Comparing different machine learning models for complex tasks like drug response is challenging.

Purpose of the Study:

  • To evaluate tree-based models against deep learning models for cancer drug response prediction.
  • To develop an accessible tool for comparing neural network and tree-based models.
  • To demonstrate the utility of XGBoost over Convolutional Neural Networks (CNNs) for single drug response problems.

Main Methods:

  • Exploration of tree-based models, specifically XGBoost (eXtreme Gradient Boosting).
  • Comparison of XGBoost performance against deep learning models like CNNs.
  • Development of an open-source library, UNNT (A novel Utility for comparing Neural Net and Tree-based models), for model comparison.
  • Application to cancer drug response datasets.

Main Results:

  • XGBoost demonstrated superior accuracy for single drug response prediction compared to CNNs.
  • The UNNT library facilitates easier training and comparison of CNNs and XGBoost.
  • The developed approach is applicable beyond cancer research, including domains like chemistry.

Conclusions:

  • Tree-based models, such as XGBoost, offer advantages over deep learning models for specific cancer drug response tasks.
  • The UNNT library provides a valuable, open-source resource for researchers comparing different machine learning architectures.
  • This work highlights the potential for improved predictive modeling in drug discovery and related scientific fields.