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Large language Models (LLMs) have achieved significant breakthroughs across diverse domains; however, they can still produce unreliable or misleading outputs. For responsible LLM application, Uncertainty Quantification (UQ) techniques are…

Machine Learning · Computer Science 2026-05-15 Qihao Wen , Jiahao Wang , Yang Nan , Pengfei He , Ravi Tandon , Han Xu

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

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

If Uncertainty Quantification (UQ) is crucial to achieve trustworthy Machine Learning (ML), most UQ methods suffer from disparate and inconsistent evaluation protocols. We claim this inconsistency results from the unclear requirements the…

Machine Learning · Computer Science 2022-07-28 Victor Bouvier , Simona Maggio , Alexandre Abraham , Léo Dreyfus-Schmidt

When does a large language model (LLM) know what it does not know? Uncertainty quantification (UQ) provides measures of uncertainty, such as an estimate of the confidence in an LLM's generated output, and is therefore increasingly…

Computation and Language · Computer Science 2025-10-17 Debarun Bhattacharjya , Balaji Ganesan , Junkyu Lee , Radu Marinescu , Katsiaryna Mirylenka , Michael Glass , Xiao Shou

Hallucinations, defined as instances where Large Language Models (LLMs) generate false or misleading content, pose a significant challenge that impacts the safety and trust of downstream applications. We introduce UQLM, a Python package for…

Computation and Language · Computer Science 2026-03-05 Dylan Bouchard , Mohit Singh Chauhan , David Skarbrevik , Ho-Kyeong Ra , Viren Bajaj , Zeya Ahmad

Large Language Models (LLMs) have demonstrated remarkable capability in a variety of NLP tasks. However, LLMs are also prone to generate nonfactual content. Uncertainty Quantification (UQ) is pivotal in enhancing our understanding of a…

Computation and Language · Computer Science 2024-10-07 Caiqi Zhang , Fangyu Liu , Marco Basaldella , Nigel Collier

We introduce a novel approach for calibrating uncertainty quantification (UQ) tailored for multi-modal large language models (LLMs). Existing state-of-the-art UQ methods rely on consistency among multiple responses generated by the LLM on…

Despite the massive advancements in large language models (LLMs), they still suffer from producing plausible but incorrect responses. To improve the reliability of LLMs, recent research has focused on uncertainty quantification to predict…

Artificial Intelligence · Computer Science 2025-04-01 Yongjin Yang , Haneul Yoo , Hwaran Lee

Uncertainty quantification (UQ) plays a pivotal role in reduction of uncertainties during both optimization and decision making processes. It can be applied to solve a variety of real-world applications in science and engineering. Bayesian…

Large language models (LLMs) specializing in natural language generation (NLG) have recently started exhibiting promising capabilities across a variety of domains. However, gauging the trustworthiness of responses generated by LLMs remains…

Computation and Language · Computer Science 2024-05-21 Zhen Lin , Shubhendu Trivedi , Jimeng Sun

Large Language Diffusion Models (LLDMs) are emerging as an alternative to autoregressive models, offering faster inference through higher parallelism. Similar to autoregressive LLMs, they remain prone to hallucinations, making reliable…

Computation and Language · Computer Science 2026-05-15 Artem Vazhentsev , Vladislav Smirnov , David Li , Maxim Panov , Timothy Baldwin , Artem Shelmanov

Uncertainty Quantification (UQ) is a promising approach to improve model reliability, yet quantifying the uncertainty of Large Language Models (LLMs) is non-trivial. In this work, we establish a connection between the uncertainty of LLMs…

Computation and Language · Computer Science 2025-10-16 Mingda Li , Xinyu Li , Weinan Zhang , Longxuan Ma

Large Language Models (LLMs) have the tendency to hallucinate, i.e., to sporadically generate false or fabricated information. This presents a major challenge, as hallucinations often appear highly convincing and users generally lack the…

Large Language Models (LLMs) have become indispensable tools across various applications, making it more important than ever to ensure the quality and the trustworthiness of their outputs. This has led to growing interest in uncertainty…

Computation and Language · Computer Science 2025-09-26 Roman Vashurin , Maiya Goloburda , Preslav Nakov , Maxim Panov

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

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

Uncertainty quantification (UQ) has emerged as a promising approach for detecting hallucinations and low-quality output of Large Language Models (LLMs). However, obtaining proper uncertainty scores is complicated by the conditional…

Large language models (LLMs) have transformed natural language processing, but their reliable deployment requires effective uncertainty quantification (UQ). Existing UQ methods are often heuristic and lack a probabilistic interpretation.…

Computation and Language · Computer Science 2025-11-06 Haoyi Song , Ruihan Ji , Naichen Shi , Fan Lai , Raed Al Kontar

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