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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

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…

Computation and Language · Computer Science 2025-06-02 Linwei Tao , Yi-Fan Yeh , Minjing Dong , Tao Huang , Philip Torr , Chang Xu

On top of machine learning models, uncertainty quantification (UQ) functions as an essential layer of safety assurance that could lead to more principled decision making by enabling sound risk assessment and management. The safety and…

Machine Learning · Computer Science 2024-03-28 Venkat Nemani , Luca Biggio , Xun Huan , Zhen Hu , Olga Fink , Anh Tran , Yan Wang , Xiaoge Zhang , Chao Hu

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

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

Chain-of-Thought (CoT) reasoning has been demonstrated as an effective technique for improving the problem-solving capabilities of large language models (LLMs) in the context of code generation. However, existing CoT methods often exhibit a…

Software Engineering · Computer Science 2025-03-20 Yuqi Zhu , Ge Li , Xue Jiang , Jia Li , Hong Mei , Zhi Jin , Yihong Dong

Quantum machine learning seeks to leverage quantum computers to improve upon classical machine learning algorithms. Currently, robust uncertainty quantification methods remain underdeveloped in the quantum domain, despite the critical need…

Machine Learning · Computer Science 2026-05-18 Douglas Spencer , Samual Nicholls , Michele Caprio

Uncertainty Quantification (UQ) research has primarily focused on closed-book factual question answering (QA), while contextual QA remains unexplored, despite its importance in real-world applications. In this work, we focus on UQ for the…

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…

Despite the increasing demand for safer machine learning practices, the use of Uncertainty Quantification (UQ) methods in production remains limited. This limitation is exacerbated by the challenge of validating UQ methods in absence of UQ…

Machine Learning · Computer Science 2025-03-03 Arthur Pignet , Chiara Regniez , John Klein

Large Language Models (LLMs) have recently emerged as planners for language-instructed agents, generating sequences of actions to accomplish natural language tasks. However, their reliability remains a challenge, especially in long-horizon…

Robotics · Computer Science 2025-11-11 Jun Wang , Yevgeniy Vorobeychik , Yiannis Kantaros

Causal explanations of the predictions of NLP systems are essential to ensure safety and establish trust. Yet, existing methods often fall short of explaining model predictions effectively or efficiently and are often model-specific. In…

Computation and Language · Computer Science 2023-11-23 Yair Gat , Nitay Calderon , Amir Feder , Alexander Chapanin , Amit Sharma , Roi Reichart

The recent performance leap of Large Language Models (LLMs) opens up new opportunities across numerous industrial applications and domains. However, erroneous generations, such as false predictions, misinformation, and hallucination made by…

Software Engineering · Computer Science 2025-01-07 Yuheng Huang , Jiayang Song , Zhijie Wang , Shengming Zhao , Huaming Chen , Felix Juefei-Xu , Lei Ma

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

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

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

Large language models (LLMs) are increasingly used in applications requiring factual accuracy, yet their outputs often contain hallucinated responses. While fact-checking can mitigate these errors, existing methods typically retrieve…

Computation and Language · Computer Science 2026-01-07 Haoran Wang , Maryam Khalid , Qiong Wu , Jian Gao , Cheng Cao

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)…

Computation and Language · Computer Science 2025-06-24 Jinhao Duan , James Diffenderfer , Sandeep Madireddy , Tianlong Chen , Bhavya Kailkhura , Kaidi Xu

Large Language Models (LLMs) exhibit strong performance across various natural language processing (NLP) tasks but remain vulnerable to hallucinations, generating factually incorrect or misleading outputs. Uncertainty estimation, often…

Machine Learning · Computer Science 2025-11-12 Manh Nguyen , Sunil Gupta , Hung Le

Large Language Models (LLMs) enhanced with retrieval, an approach known as Retrieval-Augmented Generation (RAG), have achieved strong performance in open-domain question answering. However, RAG remains prone to hallucinations: factually…

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