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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

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

Despite the outstanding performance of large language models (LLMs) across various NLP tasks, hallucinations in LLMs--where LLMs generate inaccurate responses--remains as a critical problem as it can be directly connected to a crisis of…

Computation and Language · Computer Science 2025-07-22 Minsuh Joo , Hyunsoo Cho

Multimodal large language models (MLLMs) must resolve conflicts when different modalities provide contradictory information, a process we term modality following. Prior work measured this behavior only with coarse dataset-level statistics,…

Artificial Intelligence · Computer Science 2025-11-05 Zhuoran Zhang , Tengyue Wang , Xilin Gong , Yang Shi , Haotian Wang , Di Wang , Lijie Hu

Large Language Models (LLMs) that can express interpretable and calibrated uncertainty are crucial in high-stakes domains. While methods to compute uncertainty post-hoc exist, they are often sampling-based and therefore computationally…

Machine Learning · Computer Science 2026-03-09 Azza Jenane , Nassim Walha , Lukas Kuhn , Florian Buettner

Reliable uncertainty quantification (UQ) is essential when employing large language models (LLMs) in high-risk domains such as clinical question answering (QA). In this work, we evaluate uncertainty estimation methods for clinical QA…

Computation and Language · Computer Science 2026-01-27 Alberto Testoni , Iacer Calixto

Uncertainty estimation is crucial for evaluating Large Language Models (LLMs), particularly in high-stakes domains where incorrect answers result in significant consequences. Numerous approaches consider this problem, while focusing on a…

Computation and Language · Computer Science 2025-03-04 Petr Sychev , Andrey Goncharov , Daniil Vyazhev , Edvard Khalafyan , Alexey Zaytsev

This book chapter introduces the principles and practical applications of uncertainty quantification in machine learning. It explains how to identify and distinguish between different types of uncertainty and presents methods for…

Machine Learning · Computer Science 2025-10-08 Hans Weytjens , Wouter Verbeke

In this paper, we leverage predictive uncertainty of deep neural networks to answer challenging questions material scientists usually encounter in machine learning based materials applications workflows. First, we show that by leveraging…

Materials Science · Physics 2021-04-26 Jize Zhang , Bhavya Kailkhura , T. Yong-Jin Han

Large Language Models are known to capture real-world knowledge, allowing them to excel in many downstream tasks. Despite recent advances, these models are still prone to what are commonly known as hallucinations, causing them to emit…

Computation and Language · Computer Science 2025-05-28 Roi Cohen , Omri Fahn , Gerard de Melo

Large language models (LLMs) are a promising venue for natural language understanding and generation tasks. However, current LLMs are far from reliable: they are prone to generate non-factual information and, more crucially, to contradict…

Machine Learning · Computer Science 2024-04-22 Diego Calanzone , Stefano Teso , Antonio Vergari

We present an automatic large language model (LLM) conversion approach that produces uncertainty-aware LLMs capable of estimating uncertainty with every prediction. Our approach is model- and data-agnostic, is computationally-efficient, and…

Accurately estimating uncertainties in neural network predictions is of great importance in building trusted DNNs-based models, and there is an increasing interest in providing accurate uncertainty estimation on many tasks, such as security…

Machine Learning · Computer Science 2020-07-14 Yukun Ding , Jinglan Liu , Jinjun Xiong , Yiyu Shi

Sequential Recommenders generate recommendations based on users' historical interaction sequences. However, in practice, these collected sequences are often contaminated by noisy interactions, which significantly impairs recommendation…

Information Retrieval · Computer Science 2025-06-10 Bohao Wang , Feng Liu , Changwang Zhang , Jiawei Chen , Yudi Wu , Sheng Zhou , Xingyu Lou , Jun Wang , Yan Feng , Chun Chen , Can Wang

In this work, we explore uncertainty estimation as a proxy for correctness in LLM-generated code. To this end, we adapt two state-of-the-art techniques from natural language generation -- one based on entropy and another on mutual…

Software Engineering · Computer Science 2025-07-02 Arindam Sharma , Cristina David

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) for large language models (LLMs) is a key building block for safety guardrails of daily LLM applications. Yet, even as LLM agents are increasingly deployed in highly complex tasks, most UQ research still…

Artificial Intelligence · Computer Science 2026-04-21 Changdae Oh , Seongheon Park , To Eun Kim , Jiatong Li , Wendi Li , Samuel Yeh , Xuefeng Du , Hamed Hassani , Paul Bogdan , Dawn Song , Sharon Li

Ensuring large language model (LLM) reliability requires distinguishing objective unsolvability (inherent contradictions) from subjective capability limitations (tasks exceeding model competence). Current LLMs often conflate these…

Computation and Language · Computer Science 2026-02-03 Dengyun Peng , Qiguang Chen , Bofei Liu , Jiannan Guan , Libo Qin , Zheng Yan , Jinhao Liu , Jianshu Zhang , Wanxiang Che

Real-world settings where language models (LMs) are deployed -- in domains spanning healthcare, finance, and other forms of knowledge work -- require models to grapple with incomplete information and reason under uncertainty. Yet most LM…

Artificial Intelligence · Computer Science 2026-04-24 Alana Renda , Jillian Ross , Michael Cafarella , Jacob Andreas

Neural Linear Models (NLM) are deep Bayesian models that produce predictive uncertainty by learning features from the data and then performing Bayesian linear regression over these features. Despite their popularity, few works have focused…

Machine Learning · Statistics 2021-06-25 Cooper Lorsung
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