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Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions…

Chemical Physics · Physics 2024-04-18 Yinghao Li , Lingkai Kong , Yuanqi Du , Yue Yu , Yuchen Zhuang , Wenhao Mu , Chao Zhang

In an educational setting, an estimate of the difficulty of multiple-choice questions (MCQs), a commonly used strategy to assess learning progress, constitutes very useful information for both teachers and students. Since human assessment…

Computation and Language · Computer Science 2025-04-21 Leonidas Zotos , Hedderik van Rijn , Malvina Nissim

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

Most uncertainty quantification (UQ) approaches provide a single scalar value as a measure of model reliability. However, different uncertainty measures could provide complementary information on the prediction confidence. Even measures…

Uncertainty quantification (UQ) in deep learning regression is of wide interest, as it supports critical applications including sequential decision making and risk-sensitive tasks. In heteroskedastic regression, where the uncertainty of the…

Machine Learning · Computer Science 2026-03-03 Mikkel Jordahn , Jonas Vestergaard Jensen , James Harrison , Michael Riis Andersen , Mikkel N. Schmidt

With increasing deployment of machine learning systems in various real-world tasks, there is a greater need for accurate quantification of predictive uncertainty. While the common goal in uncertainty quantification (UQ) in machine learning…

Machine Learning · Computer Science 2021-09-22 Youngseog Chung , Ian Char , Han Guo , Jeff Schneider , Willie Neiswanger

Machine learning methods for the construction of data-driven reduced order model models are used in an increasing variety of engineering domains, especially as a supplement to expensive computational fluid dynamics for design problems. An…

Machine Learning · Statistics 2023-06-28 Stephen Guth , Alireza Mojahed , Themistoklis P. Sapsis

Large Language Models (LLMs) show promise for natural language generation in healthcare, but risk hallucinating factually incorrect information. Deploying LLMs for medical question answering necessitates reliable uncertainty estimation (UE)…

Computation and Language · Computer Science 2024-07-12 Jiaxin Wu , Yizhou Yu , Hong-Yu Zhou

Large language models (LLMs) are widely used as scalable evaluators of model responses in lieu of human annotators. However, imperfect sensitivity and specificity of the LLM judges induce bias in naive evaluation scores. We propose a simple…

Machine Learning · Computer Science 2026-02-10 Chungpa Lee , Thomas Zeng , Jongwon Jeong , Jy-yong Sohn , Kangwook Lee

Decoding strategies manipulate the probability distribution underlying the output of a language model and can therefore affect both generation quality and its uncertainty. In this study, we investigate the impact of decoding strategies on…

Computation and Language · Computer Science 2025-09-23 Wataru Hashimoto , Hidetaka Kamigaito , Taro Watanabe

In recent years, large-scale language models (LLMs) have gained attention for their impressive text generation capabilities. However, these models often face the challenge of "hallucination," which undermines their reliability. In this…

Computation and Language · Computer Science 2023-10-10 Yuchen Yang , Houqiang Li , Yanfeng Wang , Yu Wang

Automated Essay Scoring (AES) systems now reach near human agreement on some public benchmarks, yet real-world adoption, especially in high-stakes examinations, remains limited. A principal obstacle is that most models output a single score…

Computation and Language · Computer Science 2025-09-22 Ahmed Karim , Qiao Wang , Zheng Yuan

As LLM-as-a-Judge emerges as a new paradigm for assessing large language models (LLMs), concerns have been raised regarding the alignment, bias, and stability of LLM evaluators. While substantial work has focused on alignment and bias,…

Computation and Language · Computer Science 2025-03-04 Qiujie Xie , Qingqiu Li , Zhuohao Yu , Yuejie Zhang , Yue Zhang , Linyi Yang

This paper explores generalised probabilistic modelling and uncertainty estimation in comparative LLM-as-a-judge frameworks. We show that existing Product-of-Experts methods are specific cases of a broader framework, enabling diverse…

Artificial Intelligence · Computer Science 2025-05-22 Yassir Fathullah , Mark J. F. Gales

Machine-learning models can be fooled by adversarial examples, i.e., carefully-crafted input perturbations that force models to output wrong predictions. While uncertainty quantification has been recently proposed to detect adversarial…

Computer Vision and Pattern Recognition · Computer Science 2023-09-20 Emanuele Ledda , Daniele Angioni , Giorgio Piras , Giorgio Fumera , Battista Biggio , Fabio Roli

The deployment of Large Language Models in Medical Question Answering is severely hampered by ambiguous user queries, a significant safety risk that demonstrably reduces answer accuracy in high-stakes healthcare settings. In this paper, we…

Computation and Language · Computer Science 2026-01-27 Yaokun Liu , Yifan Liu , Phoebe Mbuvi , Zelin Li , Ruichen Yao , Gawon Lim , Dong Wang

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

When deploying deep neural networks on robots or other physical systems, the learned model should reliably quantify predictive uncertainty. A reliable uncertainty allows downstream modules to reason about the safety of its actions. In this…

Machine Learning · Computer Science 2024-10-30 Simon Kristoffersson Lind , Ziliang Xiong , Per-Erik Forssén , Volker Krüger

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

ML models have errors when used for predictions. The errors are unknown but can be quantified by model uncertainty. When multiple ML models are trained using the same training points, their model uncertainties may be statistically…

Machine Learning · Statistics 2025-09-23 Xiaoping Du
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