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In this work, we present methodologies for the quantification of confidence in bottom-up coarse-grained models for molecular and macromolecular systems. Coarse-graining methods have been extensively used in the past decades in order to…

Deep neural networks have significantly contributed to the success in predictive accuracy for classification tasks. However, they tend to make over-confident predictions in real-world settings, where domain shifting and out-of-distribution…

人工智能 · 计算机科学 2021-07-16 Yibo Hu , Latifur Khan

Although neural networks are powerful function approximators, the underlying modelling assumptions ultimately define the likelihood and thus the hypothesis class they are parameterizing. In classification, these assumptions are minimal as…

Effective Uncertainty Quantification (UQ) represents a key aspect for reliable deployment of Large Language Models (LLMs) in automated decision-making and beyond. Yet, for LLM generation with multiple choice structure, the state-of-the-art…

机器学习 · 计算机科学 2025-11-18 Ramzi Dakhmouche , Adrien Letellier , Hossein Gorji

We present a neural net algorithm for parameter estimation in the context of large cosmological data sets. Cosmological data sets present a particular challenge to pattern-recognition algorithms since the input patterns (galaxy redshift…

天体物理学 · 物理学 2007-05-23 Nicholas G. Phillips , A. Kogut

This paper addresses the challenge of model uncertainty in quantitative finance, where decisions in portfolio allocation, derivative pricing, and risk management rely on estimating stochastic models from limited data. In practice, the…

计算金融 · 定量金融 2025-06-10 Hans Buehler , Blanka Horvath , Yannick Limmer , Thorsten Schmidt

Quantifying the impact of parametric and model-form uncertainty on the predictions of stochastic models is a key challenge in many applications. Previous work has shown that the relative entropy rate is an effective tool for deriving…

概率论 · 数学 2020-09-04 Jeremiah Birrell , Markos A. Katsoulakis , Luc Rey-Bellet

Predictive uncertainty-a model's self awareness regarding its accuracy on an input-is key for both building robust models via training interventions and for test-time applications such as selective classification. We propose a novel…

机器学习 · 计算机科学 2024-01-04 Nishant Jain , Karthikeyan Shanmugam , Pradeep Shenoy

Deep neural networks have proven to be extremely powerful, however, they are also vulnerable to adversarial attacks which can cause hazardous incorrect predictions in safety-critical applications. Certified robustness via randomized…

机器学习 · 计算机科学 2024-10-29 Sina Däubener , Kira Maag , David Krueger , Asja Fischer

Modelling uncertainty in Machine Learning models is essential for achieving safe and reliable predictions. Most research on uncertainty focuses on output uncertainty (predictions), but minimal attention is paid to uncertainty at inputs. We…

机器学习 · 计算机科学 2024-06-28 Matias Valdenegro-Toro , Ivo Pascal de Jong , Marco Zullich

Large language models (LLMs) have demonstrated remarkable capabilities across various tasks. However, these models could offer biased, hallucinated, or non-factual responses camouflaged by their fluency and realistic appearance. Uncertainty…

计算与语言 · 计算机科学 2025-05-30 Zhiqiu Xia , Jinxuan Xu , Yuqian Zhang , Hang Liu

Much of uncertainty quantification to date has focused on determining the effect of variables modeled probabilistically, and with a known distribution, on some physical or engineering system. We develop methods to obtain information on the…

数值分析 · 数学 2015-03-19 Kamaljit Chowdhary , Paul Dupuis

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify the uncertainty of their…

机器学习 · 计算机科学 2025-11-14 Adrien Lafage , Olivier Laurent , Firas Gabetni , Gianni Franchi

Deep neural networks have shown great success in prediction quality while reliable and robust uncertainty estimation remains a challenge. Predictive uncertainty supplements model predictions and enables improved functionality of downstream…

机器学习 · 计算机科学 2021-12-02 Johanna Rock , Tiago Azevedo , René de Jong , Daniel Ruiz-Muñoz , Partha Maji

The ability to acknowledge the inevitable uncertainty in their knowledge and reasoning is a prerequisite for AI systems to be truly truthful and reliable. In this paper, we present a taxonomy of uncertainty specific to vision-language AI…

人工智能 · 计算机科学 2024-07-03 Khyathi Raghavi Chandu , Linjie Li , Anas Awadalla , Ximing Lu , Jae Sung Park , Jack Hessel , Lijuan Wang , Yejin Choi

Despite of its importance for safe machine learning, uncertainty quantification for neural networks is far from being solved. State-of-the-art approaches to estimate neural uncertainties are often hybrid, combining parametric models with…

机器学习 · 计算机科学 2021-12-03 Joachim Sicking , Maram Akila , Maximilian Pintz , Tim Wirtz , Asja Fischer , Stefan Wrobel

Deep neural networks are often ignorant about what they do not know and overconfident when they make uninformed predictions. Some recent approaches quantify classification uncertainty directly by training the model to output high…

机器学习 · 计算机科学 2020-06-09 Murat Sensoy , Lance Kaplan , Federico Cerutti , Maryam Saleki

As modern neural networks get more complex, specifying a model with high predictive performance and sound uncertainty quantification becomes a more challenging task. Despite some promising theoretical results on the true posterior…

机器学习 · 计算机科学 2025-06-18 Alisa Sheinkman , Sara Wade

Aleatoric (data) and epistemic (knowledge) uncertainty are textbook components of Uncertainty Quantification. Jointly estimating these components has been shown to be problematic and non-trivial. As a result, there are multiple ways to…

机器学习 · 计算机科学 2026-02-12 Ivo Pascal de Jong , Andreea Ioana Sburlea , Matthia Sabatelli , Matias Valdenegro-Toro

Machine learning classifiers are probabilistic in nature, and thus inevitably involve uncertainty. Predicting the probability of a specific input to be correct is called uncertainty (or confidence) estimation and is crucial for risk…

机器学习 · 计算机科学 2023-01-11 Gabriella Chouraqui , Liron Cohen , Gil Einziger , Liel Leman
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