相关论文: Uncertainty Propagation in a Multiscale CALPHAD-Re…

Accurate modeling of contamination in subsurface flow and water aquifers is crucial for agriculture and environmental protection. Here, we demonstrate a parallel method to quantify the propagation of the uncertainty in the dispersal of…

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…

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…

In this paper we address the problem of uncertainty management for robust design, and verification of large dynamic networks whose performance is affected by an equally large number of uncertain parameters. Many such networks (e.g. power,…

In this second part of our two-part paper, we provide a detailed, frequentist framework for propagating uncertainties within our multivariate linear least squares model. This permits us to quantify the impact of uncertainties in…

Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…

This work demonstrates how first-principles thermodynamic research within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To address the issue of Bayesian prior selection, knowledge of…

Subsurface storage of CO$_2$ is an important means to mitigate climate change, and to investigate the fate of CO$_2$ over several decades in vast reservoirs, numerical simulation based on realistic models is essential. Faults and other…

This study addresses ductile fracture of single grains in metals by modeling of the formation and propagation of transgranular cracks. A proposed model integrates gradient extended hardening, phase-field modeling for fracture, and crystal…

In this paper, we consider discrete-time non-linear stochastic dynamical systems with additive process noise in which both the initial state and noise distributions are uncertain. Our goal is to quantify how the uncertainty in these…

We have developed a graphical user interface (GUI) based package $\mu$2mech to perform phase-field simulation for predicting microstructure evolution. The package can take inputs from ab initio calculations and CALPHAD (Calculation of Phase…

We report an evaluation of a semi-empirical quantum chemical method PM7 from the perspective of uncertainty quantification. Specifically, we apply Bound-to-Bound Data Collaboration, an uncertainty quantification framework, to characterize…

Extended Kalman Filtering (EKF) can be used to propagate and quantify input uncertainty through a Deep Neural Network (DNN) assuming mild hypotheses on the input distribution. This methodology yields results comparable to existing methods…

In this paper, we address the problem of uncertainty propagation through nonlinear stochastic dynamical systems. More precisely, given a discrete-time continuous-state probabilistic nonlinear dynamical system, we aim at finding the sequence…

Computational modeling of faulting processes is an essential tool for understanding earthquake mechanics but remains challenging due to the structural and material complexities of fault zones. The phase-field method has recently enabled…

Wildfire propagation is a highly stochastic process where small changes in environmental conditions (such as wind speed and direction) can lead to large changes in observed behaviour. A traditional approach to quantify uncertainty in…

The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the new capability to model site occupancy of Wyckoff position for the phases of…

Image-based computational fluid dynamics (CFD) modeling enables derivation of hemodynamic information, which has become a paradigm in cardiovascular research and healthcare. Nonetheless, the predictive accuracy largely depends on precisely…

Many quantum technologies rely on high-precision dynamics, which raises the question of how these are influenced by the experimental uncertainties that are always present in real-life settings. A standard approach in the literature to…

Uncertainty calibration in pre-trained transformers is critical for their reliable deployment in risk-sensitive applications. Yet, most existing pre-trained transformers do not have a principled mechanism for uncertainty propagation through…