Paper ID: 2211.11680

Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspective

Alice E. A. Allen, Alexandre Tkatchenko

Learning from data has led to substantial advances in a multitude of disciplines, including text and multimedia search, speech recognition, and autonomous-vehicle navigation. Can machine learning enable similar leaps in the natural and social sciences? This is certainly the expectation in many scientific fields and recent years have seen a plethora of applications of non-linear models to a wide range of datasets. However, flexible non-linear solutions will not always improve upon manually adding transforms and interactions between variables to linear regression models. We discuss how to recognize this before constructing a data-driven model and how such analysis can help us move to intrinsically interpretable regression models. Furthermore, for a variety of applications in the natural and social sciences we demonstrate why improvements may be seen with more complex regression models and why they may not.

Submitted: Nov 21, 2022