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 a recent perspective article published in Digital Discovery – from the Royal Society of Chemistry (RSC) – 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 in the future.

For more information, access the full article at the link below:

https://pubs.rsc.org/en/content/articlelanding/2023/DD/D3DD00094J