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Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This…

机器学习 · 计算机科学 2024-07-02 Shengli Jiang , Shiyi Qin , Reid C. Van Lehn , Prasanna Balaprakash , Victor M. Zavala

Quantum machine learning (QML) is a promising paradigm for tackling computational problems that challenge classical AI. Yet, the inherent probabilistic behavior of quantum mechanics, device noise in NISQ hardware, and hybrid…

量子物理 · 物理学 2025-11-05 Ferhat Ozgur Catak , Jungwon Seo , Umit Cali

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…

机器学习 · 计算机科学 2025-03-03 Arthur Pignet , Chiara Regniez , John Klein

Uncertainty quantification (UQ) is vital for ensuring that vision-language models (VLMs) behave safely and reliably. A central challenge is to localize uncertainty to its source, determining whether it arises from the image, the text, or…

计算机视觉与模式识别 · 计算机科学 2026-02-11 Chenyu Wang , Tianle Chen , H. M. Sabbir Ahmad , Kayhan Batmanghelich , Wenchao Li

Neural operators (NOs) provide fast, resolution-invariant surrogates for mapping input fields to PDE solution fields, but their predictions can exhibit significant epistemic uncertainty due to finite data, imperfect optimization, and…

机器学习 · 计算机科学 2026-03-13 Haoze Song , Zhihao Li , Mengyi Deng , Xin Li , Duyi Pan , Zhilu Lai , Wei Wang

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…

机器学习 · 统计学 2023-06-28 Stephen Guth , Alireza Mojahed , Themistoklis P. Sapsis

Existing work in scientific machine learning (SciML) has shown that data-driven learning of solution operators can provide a fast approximate alternative to classical numerical partial differential equation (PDE) solvers. Of these, Neural…

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…

计算与语言 · 计算机科学 2025-02-26 Jin Hyun Park , Utsawb Laminchhane , Umer Farooq , Uma Sivakumar , Arpan Kumar

Recently, uncertainty-aware deep learning methods for multiclass labeling problems have been developed that provide calibrated class prediction probabilities and out-of-distribution (OOD) indicators, letting machine learning (ML) consumers…

机器学习 · 计算机科学 2024-05-10 Harry Li , Steven Jorgensen , John Holodnak , Allan Wollaber

Uncertainty Quantification (UQ) is vital to safety-critical model-based analyses, but the widespread adoption of sophisticated UQ methods is limited by technical complexity. In this paper, we introduce UM-Bridge (the UQ and Modeling…

Traditional deep learning (DL) models are powerful classifiers, but many approaches do not provide uncertainties for their estimates. Uncertainty quantification (UQ) methods for DL models have received increased attention in the literature…

机器学习 · 计算机科学 2023-08-14 Daniel Ries , Joshua Michalenko , Tyler Ganter , Rashad Imad-Fayez Baiyasi , Jason Adams

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…

计算与语言 · 计算机科学 2024-11-19 Zhiyuan Wang , Jinhao Duan , Lu Cheng , Yue Zhang , Qingni Wang , Xiaoshuang Shi , Kaidi Xu , Hengtao Shen , Xiaofeng Zhu

Partial differential equations (PDEs) are fundamental for theoretically describing numerous physical processes that are based on some input fields in spatial configurations. Understanding the physical process, in general, requires…

Large language models (LLMs) excel in many tasks but struggle to accurately quantify uncertainty in their generated responses. This limitation makes it challenging to detect misinformation and ensure reliable decision-making. Existing…

计算与语言 · 计算机科学 2025-06-04 Boxuan Zhang , Ruqi Zhang

A model's ability to express its own predictive uncertainty is an essential attribute for maintaining clinical user confidence as computational biomarkers are deployed into real-world medical settings. In the domain of cancer digital…

In the last few decades, uncertainty quantification (UQ) methods have been used widely to ensure the robustness of engineering designs. This chapter aims to detail recent advances in popular uncertainty quantification methods used in…

统计计算 · 统计学 2022-11-08 Dinesh Kumar , Farid Ahmed , Shoaib Usman , Ayodeji Alajo , Syed Alam

Large language models (LLMs) specializing in natural language generation (NLG) have recently started exhibiting promising capabilities across a variety of domains. However, gauging the trustworthiness of responses generated by LLMs remains…

计算与语言 · 计算机科学 2024-05-21 Zhen Lin , Shubhendu Trivedi , Jimeng Sun

Uncertainty quantification (UQ) methods for Large Language Models (LLMs) encompass a variety of approaches, with two major types being particularly prominent: information-based, which focus on model confidence expressed as token…

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…

Uncertainty quantification (UQ) provides a resource-efficient solution for on-device monitoring of tinyML models deployed without access to true labels. However, existing UQ methods impose significant memory and compute demands, making them…

机器学习 · 计算机科学 2024-11-19 Nikhil P Ghanathe , Steven J E Wilton