Theory-guided Data Science: A New Paradigm for Scientific Discovery from Data

TL;DR

Theory-guided data science (TGDS) integrates scientific knowledge into data models to enhance their applicability, interpretability, and ability to facilitate scientific discovery across various disciplines.

Contribution

This paper formalizes the TGDS paradigm, presents a taxonomy of research themes, and discusses approaches and future directions for integrating domain knowledge in data science.

Findings

TGDS improves model interpretability and scientific consistency.

It has been successfully applied in disciplines like turbulence, material discovery, and climate science.

Promising research avenues include developing new integration methods and expanding TGDS applications.

Abstract

Data science models, although successful in a number of commercial domains, have had limited applicability in scientific problems involving complex physical phenomena. Theory-guided data science (TGDS) is an emerging paradigm that aims to leverage the wealth of scientific knowledge for improving the effectiveness of data science models in enabling scientific discovery. The overarching vision of TGDS is to introduce scientific consistency as an essential component for learning generalizable models. Further, by producing scientifically interpretable models, TGDS aims to advance our scientific understanding by discovering novel domain insights. Indeed, the paradigm of TGDS has started to gain prominence in a number of scientific disciplines such as turbulence modeling, material discovery, quantum chemistry, bio-medical science, bio-marker discovery, climate science, and hydrology. In this paper, we formally conceptualize the paradigm of TGDS and present a taxonomy of research themes in TGDS. We describe several approaches for integrating domain knowledge in different research themes using illustrative examples from different disciplines. We also highlight some of the promising avenues of novel research for realizing the full potential of theory-guided data science.