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Machine learning methods are increasingly widely used in high-risk settings such as healthcare, transportation, and finance. In these settings, it is important that a model produces calibrated uncertainty to reflect its own confidence and…

Artificial Intelligence · Computer Science 2022-09-09 Sophia Sun

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

As instruction-tuned large language models (LLMs) evolve, aligning pretrained foundation models presents increasing challenges. Existing alignment strategies, which typically leverage diverse and high-quality data sources, often overlook…

Computation and Language · Computer Science 2024-06-10 Yikun Wang , Rui Zheng , Liang Ding , Qi Zhang , Dahua Lin , Dacheng Tao

Uncertainty quantification (UQ) is an essential tool for applying deep neural networks (DNNs) to real world tasks, as it attaches a degree of confidence to DNN outputs. However, despite its benefits, UQ is often left out of the standard DNN…

Computer Vision and Pattern Recognition · Computer Science 2024-10-07 Nils Lehmann , Jakob Gawlikowski , Adam J. Stewart , Vytautas Jancauskas , Stefan Depeweg , Eric Nalisnick , Nina Maria Gottschling

Large-language models (LLMs) and chatbot agents are known to provide wrong outputs at times, and it was recently found that this can never be fully prevented. Hence, uncertainty quantification plays a crucial role, aiming to quantify the…

Machine Learning · Computer Science 2025-05-29 Michael Kirchhof , Gjergji Kasneci , Enkelejda Kasneci

Large Language Models (LLMs) excel at reasoning and planning when trained on chainof-thought (CoT) data, where the step-by-step thought process is explicitly outlined by text tokens. However, this results in lengthy inputs where many words…

Computation and Language · Computer Science 2025-09-03 DiJia Su , Hanlin Zhu , Yingchen Xu , Jiantao Jiao , Yuandong Tian , Qinqing Zheng

Uncertainty calibration is essential for the safe deployment of large language models (LLMs), particularly when users rely on verbalized confidence estimates. While prior work has focused on classifiers or short-form generation, confidence…

Computation and Language · Computer Science 2025-06-05 Chaeyun Jang , Moonseok Choi , Yegon Kim , Hyungi Lee , Juho Lee

Test-time compute is central to large reasoning models, yet analysing their reasoning behaviour through generated text is increasingly impractical and unreliable. Response length is often used as a brute proxy for reasoning effort, but this…

Computation and Language · Computer Science 2026-02-09 Quoc Tuan Pham , Mehdi Jafari , Flora Salim

Abstention Ability (AA) is a critical aspect of Large Language Model (LLM) reliability, referring to an LLM's capability to withhold responses when uncertain or lacking a definitive answer, without compromising performance. Although…

Computation and Language · Computer Science 2024-09-25 Nishanth Madhusudhan , Sathwik Tejaswi Madhusudhan , Vikas Yadav , Masoud Hashemi

Large language models (LLMs) have demonstrated strong performance on a variety of natural language processing (NLP) tasks. However, they often struggle with long-text sequences due to the ``lost in the middle'' phenomenon. This issue has…

Computation and Language · Computer Science 2025-12-16 Zewen Qiang , Sendong Zhao , Haochun Wang , Bing Qin , Ting Liu

It is critical that machine learning (ML) model predictions be trustworthy for high-throughput catalyst discovery approaches. Uncertainty quantification (UQ) methods allow estimation of the trustworthiness of an ML model, but these methods…

Machine Learning · Computer Science 2023-02-07 Cameron Gruich , Varun Madhavan , Yixin Wang , Bryan Goldsmith

With the widespread application of Large Language Models (LLMs) to various domains, concerns regarding the trustworthiness of LLMs in safety-critical scenarios have been raised, due to their unpredictable tendency to hallucinate and…

Computation and Language · Computer Science 2024-11-04 Xin Qiu , Risto Miikkulainen

Large Language Models (LLMs), despite their impressive capabilities, often fail to accurately repeat a single word when prompted to, and instead output unrelated text. This unexplained failure mode represents a vulnerability, allowing even…

Machine Learning · Computer Science 2025-03-13 Itay Yona , Ilia Shumailov , Jamie Hayes , Federico Barbero , Yossi Gandelsman

Uncertainty quantification (UQ) is crucial in computational fluid dynamics to assess the reliability and robustness of simulations, given the uncertainties in input parameters. OpenLB is an open-source lattice Boltzmann method library…

Quantifying uncertainties for machine learning (ML) models is a foundational challenge in modern data analysis. This challenge is compounded by at least two key aspects of the field: (a) inconsistent terminology surrounding uncertainty and…

Machine Learning · Computer Science 2025-06-04 Shubhendu Trivedi , Brian D. Nord

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

The reasoning pattern of Large language models (LLMs) remains opaque, and Reinforcement learning (RL) typically applies uniform credit across an entire generation, blurring the distinction between pivotal and routine steps. This work…

Computation and Language · Computer Science 2025-10-16 Yang Li , Zhichen Dong , Yuhan Sun , Weixun Wang , Shaopan Xiong , Yijia Luo , Jiashun Liu , Han Lu , Jiamang Wang , Wenbo Su , Bo Zheng , Junchi Yan

Recent reasoning Large Language Models (LLMs) demonstrate remarkable problem-solving abilities but often generate long thinking traces whose utility is unclear. Our work aims to improve their efficiency, enabling them to reach high…

Computation and Language · Computer Science 2026-05-11 Xiang Liu , Xuming Hu , Xiaowen Chu , Eunsol Choi

The proliferation of open-source Large Language Models (LLMs) from various institutions has highlighted the urgent need for comprehensive evaluation methods. However, current evaluation platforms, such as the widely recognized HuggingFace…

Computation and Language · Computer Science 2024-11-01 Fanghua Ye , Mingming Yang , Jianhui Pang , Longyue Wang , Derek F. Wong , Emine Yilmaz , Shuming Shi , Zhaopeng Tu

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
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