A rigorous uncertainty-aware quantification framework is essential for reproducible and replicable machine learning workflows

• Published in: Digital discovery 2023-10, Vol.2 (5), p.1251-1258
• Main Authors: Pouchard, Line, Reyes, Kristofer G, Alexander, Francis J, Yoon, Byung-Jun
• Format: Article
• Language: English
• Subjects: MATHEMATICS AND COMPUTING
• ISSN: 2635-098X; 2635-098X
• DOI: 10.1039/d3dd00094j

The capability to replicate the predictions by machine learning (ML) or artificial intelligence (AI) models and the results in scientific workflows that incorporate such ML/AI predictions is driven by a variety of factors. An uncertainty-aware metric that can quantitatively assess the reproducibility of the quantities of interest (QoI) would contribute to the trustworthiness of the results obtained from scientific workflows involving ML/AI models. In this article, we discuss how uncertainty quantification (UQ) in a Bayesian paradigm can provide a general and rigorous framework for quantifying the reproducibility of complex scientific workflows. Such frameworks have the potential to fill a critical gap that currently exists in ML/AI for scientific workflows, as they will enable researchers to determine the impact of ML/AI model prediction variability on the predictive outcomes of ML/AI-powered workflows. We expect that the envisioned framework will contribute to the design of more reproducible and trustworthy workflows for diverse scientific applications, and ultimately, accelerate scientific discoveries. The capability to replicate the predictions by machine learning (ML) or artificial intelligence (AI) models and the results in scientific workflows that incorporate such ML/AI predictions is driven by a variety of factors.