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In the past decades, most work in the area of data analysis and machine learning was focused on optimizing predictive models and getting better results than what was possible with existing models. To what extent the metrics with which such…

Machine Learning · Statistics 2024-05-06 Nicolas Dewolf

Uncertainty quantification (UQ) methods for large language models are predominantly designed by hand based on domain knowledge and heuristics, limiting their scalability and generality. We apply LLM-powered evolutionary search to…

Computation and Language · Computer Science 2026-04-07 Mikhail Seleznyov , Daniil Korbut , Viktor Moskvoretskii , Oleg Somov , Alexander Panchenko , Elena Tutubalina

In this PhD thesis, we propose a novel framework for uncertainty quantification in machine learning, which is based on proper scores. Uncertainty quantification is an important cornerstone for trustworthy and reliable machine learning…

Machine Learning · Computer Science 2025-08-26 Sebastian G. Gruber

Interest has been growing in decision-focused machine learning methods which train models to account for how their predictions are used in downstream optimization problems. Doing so can often improve performance on subsequent decision…

Machine Learning · Computer Science 2025-03-03 Santiago Cortes-Gomez , Carlos Patiño , Yewon Byun , Steven Wu , Eric Horvitz , Bryan Wilder

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…

Accurately quantifying a large language model's (LLM) predictive uncertainty is crucial for judging the reliability of its answers. While most existing research focuses on short, directly answerable questions with closed-form outputs (e.g.,…

Computation and Language · Computer Science 2025-08-08 Yinghao Li , Rushi Qiang , Lama Moukheiber , Chao Zhang

We introduce a method based on Conformal Prediction (CP) to quantify the uncertainty of full ranking algorithms. We focus on a specific scenario where $n+m$ items are to be ranked by some ``black box'' algorithm. It is assumed that the…

Machine Learning · Computer Science 2025-12-04 Jean-Baptiste Fermanian , Pierre Humbert , Gilles Blanchard

Conformal prediction provides a pivotal and flexible technique for uncertainty quantification by constructing prediction sets with a predefined coverage rate. Many online conformal prediction methods have been developed to address data…

Machine Learning · Statistics 2026-02-25 Dongjian Hu , Junxi Wu , Shu-Tao Xia , Changliang Zou

Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few CC methods are designed to provide a confidence level on their predictions, and most users still rely improperly on the mean absolute error as…

Chemical Physics · Physics 2022-03-21 Pascal Pernot

Uncertainty quantification (UQ) methods for Large Language Models (LLMs) encompass a variety of approaches, with two major types being particularly prominent: information-based, which focus on model confidence expressed as token…

Computation and Language · Computer Science 2025-12-10 Roman Vashurin , Maiya Goloburda , Albina Ilina , Aleksandr Rubashevskii , Preslav Nakov , Artem Shelmanov , Maxim Panov

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with…

Machine Learning · Computer Science 2023-02-08 Apostolos F Psaros , Xuhui Meng , Zongren Zou , Ling Guo , George Em Karniadakis

Conformal prediction, a post-hoc, distribution-free, finite-sample method of uncertainty quantification that offers formal coverage guarantees under the assumption of data exchangeability. Unfortunately, the resulting uncertainty regions…

Machine Learning · Computer Science 2026-04-21 Nikolaos Bousias , Lars Lindemann , George Pappas

Large Language Models (LLMs) are increasingly assisting users in the real world, yet their reliability remains a concern. Uncertainty quantification (UQ) has been heralded as a tool to enhance human-LLM collaboration by enabling users to…

Computation and Language · Computer Science 2025-06-10 Siddartha Devic , Tejas Srinivasan , Jesse Thomason , Willie Neiswanger , Vatsal Sharan

Post-Training Quantization (PTQ) has become the de-facto standard for efficient LLM deployment, yet its optimization objective remains fundamentally incomplete. Standard PTQ methods minimize reconstruction error (e.g., MSE or KL divergence)…

Artificial Intelligence · Computer Science 2026-03-19 Sunghyun Wee , Suyoung Kim , Hyeonjin Kim , Kyomin Hwang , Nojun Kwak

We consider the problem of providing optimal uncertainty quantification (UQ) --- and hence rigorous certification --- for partially-observed functions. We present a UQ framework within which the observations may be small or large in number,…

Probability · Mathematics 2016-05-20 T. J. Sullivan , M. McKerns , D. Meyer , F. Theil , H. Owhadi , M. Ortiz

Standard conformal prediction methods guarantee marginal coverage but often produce inefficient intervals that fail to adapt to local heteroscedasticity, while recent localized approaches often struggle to maintain validity across distinct…

Methodology · Statistics 2025-12-02 Yuan Lu

Deploying trustworthy AI systems requires principled uncertainty quantification. Conformal prediction (CP) is a widely used framework for constructing prediction sets with distribution-free coverage guarantees. In many practical settings,…

Machine Learning · Computer Science 2026-03-18 Haifeng Wen , Osvaldo Simeone , Hong Xing

Large language models (LLMs) exhibit impressive fluency, but often produce critical errors known as "hallucinations". Uncertainty quantification (UQ) methods are a promising tool for coping with this fundamental shortcoming. Yet, existing…

The Best Estimate plus Uncertainty (BEPU) approach for nuclear systems modeling and simulation requires that the prediction uncertainty must be quantified in order to prove that the investigated design stays within acceptance criteria. A…

Computation · Statistics 2023-03-24 Ziyu Xie , Farah Alsafadi , Xu Wu

Large language models (LLMs) are prone to generating factually incorrect outputs. Recent work has applied conformal prediction to provide uncertainty estimates and statistical guarantees for the factuality of LLM generations. However,…

Computation and Language · Computer Science 2026-04-16 Aleksandr Rubashevskii , Dzianis Piatrashyn , Preslav Nakov , Maxim Panov
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