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We analyze an ensemble-based approach for uncertainty quantification (UQ) in atomistic neural networks. This method generates an epistemic uncertainty signal without requiring changes to the underlying multi-headed regression neural network…

Complex multi-step reasoning tasks, such as solving mathematical problems, remain challenging for large language models (LLMs). While outcome supervision is commonly used, process supervision via process reward models (PRMs) provides…

This paper presents a comparison of two methods for the forward uncertainty quantification (UQ) of complex industrial problems. Specifically, the performance of Multi-Index Stochastic Collocation (MISC) and adaptive multi-fidelity…

Uncertainty Quantification (UQ) is widely regarded as the primary safeguard for deploying Large Language Models (LLMs) in high-stakes domains. However, we argue that the field suffers from a category error: mainstream UQ methods for LLMs…

Machine learning (ML) offers promising new approaches to tackle complex problems and has been increasingly adopted in chemical and materials sciences. Broadly speaking, ML models employ generic mathematical functions and attempt to learn…

Inverse problems play a key role in modern image/signal processing methods. However, since they are generally ill-conditioned or ill-posed due to lack of observations, their solutions may have significant intrinsic uncertainty. Analysing…

The univariate dimension reduction (UDR) method stands as a way to estimate the statistical moments of the output that is effective in a large class of uncertainty quantification (UQ) problems. UDR's fundamental strategy is to approximate…

In the last few decades, uncertainty quantification (UQ) methods have been used widely to ensure the robustness of engineering designs. This chapter aims to detail recent advances in popular uncertainty quantification methods used in…

Despite the increasing demand for safer machine learning practices, the use of Uncertainty Quantification (UQ) methods in production remains limited. This limitation is exacerbated by the challenge of validating UQ methods in absence of UQ…

With this study we investigate the accuracy of deep learning models for the inference of Reynolds-Averaged Navier-Stokes solutions. We focus on a modernized U-net architecture, and evaluate a large number of trained neural networks with…

We investigate the prediction of the turbulent flow around a canonical square cylinder at Re= 22000 solving the unsteady Reynolds-averaged Navier-Stokes (URANS) equations. The limitations of URANS modelling are overcome through the…

Large Language Models (LLMs) are commonly used in Question Answering (QA) settings, increasingly in the natural sciences if not science at large. Reliable Uncertainty Quantification (UQ) is critical for the trustworthy uptake of generated…

We evaluate uncertainty quantification (UQ) methods for deep learning applied to liquid argon time projection chamber (LArTPC) physics analysis tasks. As deep learning applications enter widespread usage among physics data analysis, neural…

Turbulence modeling is a critical component in numerical simulations of industrial flows based on Reynolds-averaged Navier-Stokes (RANS) equations. However, after decades of efforts in the turbulence modeling community, universally…

Numerical simulations based on Reynolds-Averaged Navier--Stokes (RANS) equations are widely used in engineering design and analysis involving turbulent flows. However, RANS simulations are known to be unreliable in many flows of engineering…

The Reynolds-averaged Navier-Stokes (RANS) equations for steady-state assessment of incompressible turbulent flows remain the workhorse for practical computational fluid dynamics (CFD) applications. Consequently, improvements in speed or…

Reynolds-averaged Navier--Stokes (RANS) simulations with turbulence closure models continue to play important roles in industrial flow simulations. However, the commonly used linear eddy viscosity models are intrinsically unable to handle…

Uncertainty in estimation of Drake Passage transport is analyzed in a Hessian-based uncertainty quantification (UQ) framework. The approach extends the adjoint-based ocean state estimation method to provide formal error bounds…

In a Bayesian setting, inverse problems and uncertainty quantification (UQ) - the propagation of uncertainty through a computational (forward) model - are strongly connected. In the form of conditional expectation the Bayesian update…

Deep learning-based numerical schemes for solving high-dimensional backward stochastic differential equations (BSDEs) have recently raised plenty of scientific interest. While they enable numerical methods to approximate very…