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Uncertainty quantification (UQ) is critical for safety-critical domains like healthcare, yet it is rarely evaluated under realistic out-of-distribution (OOD) conditions. Here, we assessed predictive performance and uncertainty reliability…
Machine learning interatomic potentials (MLIPs) enable accurate atomistic modelling, but reliable uncertainty quantification (UQ) remains elusive. In this study, we investigate two UQ strategies, ensemble learning and D-optimality, within…
Quantifying uncertainties for machine learning (ML) models is a foundational challenge in modern data analysis. This challenge is compounded by at least two key aspects of the field: (a) inconsistent terminology surrounding uncertainty and…
In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also…
As large language models (LLMs) are increasingly deployed in high-stakes applications, robust uncertainty estimation is essential for ensuring the safe and trustworthy deployment of LLMs. We present the most comprehensive study to date of…
Large language models (LLMs) have achieved remarkable results in wide range of domains. However, the accuracy and robustness of one-shot LLM predictions remain highly sensitive to the examples and the diversity among ensemble members. This…
There has been a recent explosion of research on Large Language Models (LLMs) for software engineering tasks, in particular code generation. However, results from LLMs can be highly unstable; nondeterministically returning very different…
Large language models (LLMs) have rapidly become familiar tools to researchers and practitioners. Concepts such as prompting, temperature, or few-shot examples are now widely recognized, and LLMs are increasingly used in Modeling &…
Large Language Models (LLMs) have become increasingly pervasive, finding applications across many industries and disciplines. Ensuring the trustworthiness of LLM outputs is paramount, where Uncertainty Estimation (UE) plays a key role. In…
We describe modern variants of Monte Carlo methods for Uncertainty Quantification (UQ) of the Neutron Transport Equation, when it is approximated by the discrete ordinates method with diamond differencing. We focus on the mono-energetic 1D…
Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
We consider the issue of calibration in large language models (LLM). Recent studies have found that common interventions such as instruction tuning often result in poorly calibrated LLMs. Although calibration is well-explored in traditional…
Monte Carlo maximum likelihood (MCML) provides an elegant approach to find maximum likelihood estimators (MLEs) for latent variable models. However, MCML algorithms are computationally expensive when the latent variables are…
Large language models (LLMs) have revolutionized the field of natural language processing with their impressive reasoning and question-answering capabilities. However, these models are sometimes prone to generating credible-sounding but…
As Large Language Models (LLMs) are integrated into safety-critical applications involving sequential decision-making in the real world, it is essential to know when to trust LLM decisions. Existing LLM Uncertainty Quantification (UQ)…
Large Language and Vision-Language Models (LLMs/VLMs) are increasingly used in safety-critical applications, yet their opaque decision-making complicates risk assessment and reliability. Uncertainty quantification (UQ) helps assess…
This study investigates uncertainty quantification in large language models (LLMs) for medical applications, emphasizing both technical innovations and philosophical implications. As LLMs become integral to clinical decision-making,…
Multilevel sampling methods, such as multilevel and multifidelity Monte Carlo, multilevel stochastic collocation, or delayed acceptance Markov chain Monte Carlo, have become standard uncertainty quantification (UQ) tools for a wide class of…
Reliable Sound Source Localization (SSL) plays an essential role in many downstream tasks, where informed decision making depends not only on accurate localization but also on the confidence in each estimate. This need for reliability…