GenAI4UQ: A software for forward and inverse uncertainty quantification using conditional generative AI

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Abstract

We introduce GenAI4UQ, a software package for forward and inverse uncertainty quantification in model calibration, parameter estimation, and ensemble forecasting. GenAI4UQ leverages a generative AI-based conditional modeling framework to address limitations of traditional inverse modeling techniques, such as Markov Chain Monte Carlo (MCMC) methods. By replacing computationally intensive iterative processes with a direct, learned mapping, GenAI4UQ enables efficient calibration of input parameters and generation of predictions directly from observations. The software supports rapid ensemble forecasting with robust uncertainty quantification while maintaining computational and storage efficiency. Built-in auto-tuning of hyperparameters simplifies model training, ensuring accessibility for users with varying expertise. Its versatile conditional generative framework is applicable across diverse scientific domains. While GenAI4UQ offers significant advantages in flexibility and efficiency, users should interpret its uncertainty estimates with caution in data-sparse scenarios, as the model may overestimate uncertainty—an effect common to all surrogate-based approaches including MCMC with surrogate models. Despite this, GenAI4UQ transforms inverse modeling by providing a fast, reliable, and user-friendly solution. It empowers researchers and practitioners to quickly estimate parameter distributions and generate model predictions for new observations, facilitating efficient decision-making and advancing the state of uncertainty quantification in computational modeling.

Original languageEnglish
Article number102232
JournalSoftwareX
Volume31
DOIs
StatePublished - Sep 2025

Funding

This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Advanced Scientific Computing Research , through the Applied Mathematics program under Contract ERKJ388 . Additional support was provided by Dan Lu’s Early Career Project, sponsored by the Office of Biological and Environmental Research within the DOE. All research was conducted at Oak Ridge National Laboratory, United States , operated by UT-Battelle, LLC, for the DOE under Contract DE-AC05-00OR22725 . This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Advanced Scientific Computing Research, through the Applied Mathematics program under Contract ERKJ388. Additional support was provided by Dan Lu's Early Career Project, sponsored by the Office of Biological and Environmental Research within the DOE. All research was conducted at Oak Ridge National Laboratory, United States, operated by UT-Battelle, LLC, for the DOE under Contract DE-AC05-00OR22725. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy (DOE). The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( https://www.energy.gov/doe-public-access-plan )

Keywords

  • Conditional distribution
  • Deep learning
  • Diffusion models
  • Generative AI
  • Inverse modeling
  • Uncertainty quantification

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