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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

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

Uncertainty quantification (UQ) in natural language generation (NLG) tasks remains an open challenge, exacerbated by the closed-source nature of the latest large language models (LLMs). This study investigates applying conformal prediction…

Computation and Language · Computer Science 2024-11-19 Zhiyuan Wang , Jinhao Duan , Lu Cheng , Yue Zhang , Qingni Wang , Xiaoshuang Shi , Kaidi Xu , Hengtao Shen , Xiaofeng Zhu

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

The remarkable performance of large language models (LLMs) in content generation, coding, and common-sense reasoning has spurred widespread integration into many facets of society. However, integration of LLMs raises valid questions on…

Computation and Language · Computer Science 2025-07-03 Ola Shorinwa , Zhiting Mei , Justin Lidard , Allen Z. Ren , Anirudha Majumdar

The practice of uncertainty quantification (UQ) validation, notably in machine learning for the physico-chemical sciences, rests on several graphical methods (scattering plots, calibration curves, reliability diagrams and confidence curves)…

Chemical Physics · Physics 2023-03-31 Pascal Pernot

Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies…

Machine Learning · Statistics 2024-01-25 Pascal Pernot

Large language models (LLMs) often generate fluent but factually incorrect outputs, known as hallucinations, which undermine their reliability in real-world applications. While uncertainty estimation has emerged as a promising strategy for…

Machine Learning · Computer Science 2025-05-13 Pei-Fu Guo , Yun-Da Tsai , Shou-De Lin

Uncertainty quantification has emerged as an effective approach to closed-book hallucination detection for LLMs, but existing methods are largely designed for short-form outputs and do not generalize well to long-form generation. We…

Computation and Language · Computer Science 2026-02-20 Dylan Bouchard , Mohit Singh Chauhan , Viren Bajaj , David Skarbrevik

In-context learning has emerged as a groundbreaking ability of Large Language Models (LLMs) and revolutionized various fields by providing a few task-relevant demonstrations in the prompt. However, trustworthy issues with LLM's response,…

Computation and Language · Computer Science 2024-04-01 Chen Ling , Xujiang Zhao , Xuchao Zhang , Wei Cheng , Yanchi Liu , Yiyou Sun , Mika Oishi , Takao Osaki , Katsushi Matsuda , Jie Ji , Guangji Bai , Liang Zhao , Haifeng Chen

Modern Large Language Models (LLMs) often require external tools, such as machine learning classifiers or knowledge retrieval systems, to provide accurate answers in domains where their pre-trained knowledge is insufficient. This…

Machine Learning · Computer Science 2025-05-23 Panagiotis Lymperopoulos , Vasanth Sarathy

Uncertainty quantification enables users to assess the reliability of responses generated by large language models (LLMs). We present a novel Question Rephrasing technique to evaluate the input uncertainty of LLMs, which refers to the…

Computation and Language · Computer Science 2024-08-08 Zizhang Chen , Pengyu Hong , Sandeep Madireddy

Despite the widespread adoption of large language models (LLMs) for recommendation, we demonstrate that LLMs often exhibit uncertainty in their recommendations. To ensure the trustworthy use of LLMs in generating recommendations, we…

Information Retrieval · Computer Science 2025-02-13 Wonbin Kweon , Sanghwan Jang , SeongKu Kang , Hwanjo Yu

Reliable uncertainty quantification (UQ) is essential for deploying large language models (LLMs) in safety-critical scenarios, as it enables them to abstain from responding when uncertain, thereby avoiding hallucinations, i.e., plausible…

Computation and Language · Computer Science 2026-02-09 Xingtao Zhao , Hao Peng , Dingli Su , Xianghua Zeng , Chunyang Liu , Jinzhi Liao , Philip S. Yu

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

Large language models (LLMs) have shown remarkable achievements in natural language processing tasks, producing high-quality outputs. However, LLMs still exhibit limitations, including the generation of factually incorrect information. In…

Computation and Language · Computer Science 2023-11-17 Sridevi Wagle , Sai Munikoti , Anurag Acharya , Sara Smith , Sameera Horawalavithana

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

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

Machine learning (ML) is often viewed as a powerful data analysis tool that is easy to learn because of its black-box nature. Yet this very nature also makes it difficult to quantify confidence in predictions extracted from ML models, and…

Machine Learning · Computer Science 2025-09-30 Paul Patrone , Anthony Kearsley

Although large language models (LLMs) are becoming increasingly capable of solving challenging real-world tasks, accurately quantifying their uncertainty remains a critical open problem--one that limits their applicability in high-stakes…