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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…

Materials Science · Physics 2024-08-21 Jin Dai , Santosh Adhikari , Mingjian Wen

Uncertainty quantification (UQ) is an important component of molecular property prediction, particularly for drug discovery applications where model predictions direct experimental design and where unanticipated imprecision wastes valuable…

Machine Learning · Computer Science 2020-05-21 Lior Hirschfeld , Kyle Swanson , Kevin Yang , Regina Barzilay , Connor W. Coley

Quantifying uncertainty of machine learning model predictions is essential for reliable decision-making, especially in safety-critical applications. Recently, uncertainty quantification (UQ) theory has advanced significantly, building on a…

Machine Learning · Computer Science 2025-10-01 Alexander Fishkov , Kajetan Schweighofer , Mykyta Ielanskyi , Nikita Kotelevskii , Mohsen Guizani , Maxim Panov

Large Language Models (LLMs) are known to produce very high-quality tests and responses to our queries. But how much can we trust this generated text? In this paper, we study the problem of uncertainty quantification in LLMs. We propose a…

Computation and Language · Computer Science 2025-04-28 Muhammad Mubashar , Shireen Kudukkil Manchingal , Fabio Cuzzolin

Large language models (LLMs) are notorious for hallucinating, i.e., producing erroneous claims in their output. Such hallucinations can be dangerous, as occasional factual inaccuracies in the generated text might be obscured by the rest of…

This review is designed to introduce mathematicians and computational scientists to quantum computing (QC) through the lens of uncertainty quantification (UQ) by presenting a mathematically rigorous and accessible narrative for…

Quantum Physics · Physics 2026-03-30 Ryan Bennink , Olena Burkovska , Konstantin Pieper , Jorge Ramirez , Elaine Wong

While neural networks have demonstrated impressive performance across various tasks, accurately quantifying uncertainty in their predictions is essential to ensure their trustworthiness and enable widespread adoption in critical systems.…

Machine Learning · Statistics 2025-11-11 Joseph Wilson , Chris van der Heide , Liam Hodgkinson , Fred Roosta

We explore uncertainty quantification in large language models (LLMs), with the goal to identify when uncertainty in responses given a query is large. We simultaneously consider both epistemic and aleatoric uncertainties, where the former…

Machine Learning · Computer Science 2024-07-18 Yasin Abbasi Yadkori , Ilja Kuzborskij , András György , Csaba Szepesvári

Deep learning has been shown to be highly effective for automatic modulation classification (AMC), which is a pivotal technology for next-generation cognitive communications. Yet, existing deep learning methods for AMC often lack robust…

Signal Processing · Electrical Eng. & Systems 2025-12-03 Huian Yang , Rajeev Sahay

Large language models (LLMs) have demonstrated remarkable capabilities across diverse tasks. However, the truthfulness of their outputs is not guaranteed, and their tendency toward overconfidence further limits reliability. Uncertainty…

Computation and Language · Computer Science 2026-03-23 Qi Cao , Andrew Gambardella , Takeshi Kojima , Yutaka Matsuo , Yusuke Iwasawa

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…

Computation and Language · Computer Science 2025-11-06 Kevin Wang , Subre Abdoul Moktar , Jia Li , Kangshuo Li , Feng Chen

Large language models(LLMs) are increasingly expanding their real-world applications across domains, e.g., question answering, autonomous driving, and automatic software development. Despite this achievement, LLMs, as data-driven systems,…

Artificial Intelligence · Computer Science 2025-12-09 Xianzong Wu , Xiaohong Li , Lili Quan , Qiang Hu

Emergence of artificial intelligence techniques in biomedical applications urges the researchers to pay more attention on the uncertainty quantification (UQ) in machine-assisted medical decision making. For classification tasks, prior…

Machine Learning · Computer Science 2019-09-17 Xiaoyang Huang , Jiancheng Yang , Linguo Li , Haoran Deng , Bingbing Ni , Yi Xu

The generation of texts using Large Language Models (LLMs) is inherently uncertain, with sources of uncertainty being not only the generation of texts, but also the prompt used and the downstream interpretation. Within this work, we provide…

Machine Learning · Computer Science 2026-03-30 Steffen Herbold , Florian Lemmerich

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods…

Machine Learning · Computer Science 2023-10-31 Hao Sun , Boris van Breugel , Jonathan Crabbe , Nabeel Seedat , Mihaela van der Schaar

Deep neural networks (DNNs) have achieved tremendous success in computer vision, natural language processing, and scientific and engineering domains. However, DNNs can make unexpected, incorrect, yet overconfident predictions, leading to…

Machine Learning · Computer Science 2025-12-16 Wenchong He , Zhe Jiang , Tingsong Xiao , Zelin Xu , Yukun Li

We present $\Delta$-UQ -- a novel, general-purpose uncertainty estimator using the concept of anchoring in predictive models. Anchoring works by first transforming the input into a tuple consisting of an anchor point drawn from a prior…

Machine Learning · Computer Science 2021-10-06 Rushil Anirudh , Jayaraman J. Thiagarajan

Large language models (LLMs) are increasingly utilized for machine translation, yet their predictions often exhibit uncertainties that hinder interpretability and user trust. Effectively visualizing these uncertainties can enhance the…

Computation and Language · Computer Science 2025-02-26 Jin Hyun Park , Utsawb Laminchhane , Umer Farooq , Uma Sivakumar , Arpan Kumar

As Large Language Models (LLMs) are increasingly integrated in diverse applications, obtaining reliable measures of their predictive uncertainty has become critically important. A precise distinction between aleatoric uncertainty, arising…

Uncertainties from model parameters and model discrepancy from small-scale models impact the accuracy and reliability of predictions of large-scale systems. Inadequate representation of these uncertainties may result in inaccurate and…

Methodology · Statistics 2014-12-18 K. Sham Bhat , David S. Mebane , Curtis B. Storlie , Priyadarshi Mahapatra
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