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Machine-learned potentials (MLPs) have revolutionized materials discovery by providing accurate and efficient predictions of molecular and material properties. Graph Neural Networks (GNNs) have emerged as a state-of-the-art approach due to…

Machine Learning · Computer Science 2025-04-18 Tirtha Vinchurkar , Kareem Abdelmaqsoud , John R. Kitchin

Standard deep learning methods, such as Ensemble Models, Bayesian Neural Networks and Quantile Regression Models provide estimates to prediction uncertainties for data-driven deep learning models. However, they can be limited in their…

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

We are interested in estimating the uncertainties of deep neural networks, which play an important role in many scientific and engineering problems. In this paper, we present a striking new finding that an ensemble of neural networks with…

Machine Learning · Computer Science 2022-12-05 Jayaraman J. Thiagarajan , Rushil Anirudh , Vivek Narayanaswamy , Peer-Timo Bremer

Quantifying uncertainty of machine learning model predictions is essential for reliable decision-making, especially in safety-critical applications. Recently, uncertainty quantification (UQ) theory has advanced significantly, building on a…

Machine Learning · Computer Science 2025-10-01 Alexander Fishkov , Kajetan Schweighofer , Mykyta Ielanskyi , Nikita Kotelevskii , Mohsen Guizani , Maxim Panov

Deep learning (DL) has shown great potential in digital pathology applications. The robustness of a diagnostic DL-based solution is essential for safe clinical deployment. In this work we evaluate if adding uncertainty estimates for DL…

Machine Learning · Computer Science 2022-05-23 Milda Pocevičiūtė , Gabriel Eilertsen , Sofia Jarkman , Claes Lundström

We consider the problem of uncertainty estimation in the context of (non-Bayesian) deep neural classification. In this context, all known methods are based on extracting uncertainty signals from a trained network optimized to solve the…

Machine Learning · Computer Science 2019-04-25 Yonatan Geifman , Guy Uziel , Ran El-Yaniv

Uncertainty quantification (UQ) in scientific machine learning is increasingly critical as neural networks are widely adopted to tackle complex problems across diverse scientific disciplines. For physics-informed neural networks (PINNs), a…

Machine Learning · Statistics 2025-10-20 Frank Shih , Zhenghao Jiang , Faming Liang

Large Language Models (LLMs) are commonly used in Question Answering (QA) settings, increasingly in the natural sciences if not science at large. Reliable Uncertainty Quantification (UQ) is critical for the trustworthy uptake of generated…

Computation and Language · Computer Science 2026-02-03 Philip Müller , Nicholas Popovič , Michael Färber , Peter Steinbach

While several methods for predicting uncertainty on deep networks have been recently proposed, they do not readily translate to large and complex datasets. In this paper we utilize a simplified form of the Mixture Density Networks (MDNs) to…

Machine Learning · Computer Science 2019-12-05 Nicholas Wilkins , Michael Johnson , Ifeoma Nwogu

Deep learning (DL)-based methods have achieved state-of-the-art performance for many medical image segmentation tasks. Nevertheless, recent studies show that deep neural networks (DNNs) can be miscalibrated and overconfident, leading to…

Image and Video Processing · Electrical Eng. & Systems 2024-06-28 Yidong Zhao , Joao Tourais , Iain Pierce , Christian Nitsche , Thomas A. Treibel , Sebastian Weingärtner , Artur M. Schweidtmann , Qian Tao

Deep learning (DL) models have provided state-of-the-art performance in various medical imaging benchmarking challenges, including the Brain Tumor Segmentation (BraTS) challenges. However, the task of focal pathology multi-compartment…

Image and Video Processing · Electrical Eng. & Systems 2023-06-29 Raghav Mehta , Angelos Filos , Ujjwal Baid , Chiharu Sako , Richard McKinley , Michael Rebsamen , Katrin Datwyler , Raphael Meier , Piotr Radojewski , Gowtham Krishnan Murugesan , Sahil Nalawade , Chandan Ganesh , Ben Wagner , Fang F. Yu , Baowei Fei , Ananth J. Madhuranthakam , Joseph A. Maldjian , Laura Daza , Catalina Gomez , Pablo Arbelaez , Chengliang Dai , Shuo Wang , Hadrien Reynaud , Yuan-han Mo , Elsa Angelini , Yike Guo , Wenjia Bai , Subhashis Banerjee , Lin-min Pei , Murat AK , Sarahi Rosas-Gonzalez , Ilyess Zemmoura , Clovis Tauber , Minh H. Vu , Tufve Nyholm , Tommy Lofstedt , Laura Mora Ballestar , Veronica Vilaplana , Hugh McHugh , Gonzalo Maso Talou , Alan Wang , Jay Patel , Ken Chang , Katharina Hoebel , Mishka Gidwani , Nishanth Arun , Sharut Gupta , Mehak Aggarwal , Praveer Singh , Elizabeth R. Gerstner , Jayashree Kalpathy-Cramer , Nicolas Boutry , Alexis Huard , Lasitha Vidyaratne , Md Monibor Rahman , Khan M. Iftekharuddin , Joseph Chazalon , Elodie Puybareau , Guillaume Tochon , Jun Ma , Mariano Cabezas , Xavier Llado , Arnau Oliver , Liliana Valencia , Sergi Valverde , Mehdi Amian , Mohammadreza Soltaninejad , Andriy Myronenko , Ali Hatamizadeh , Xue Feng , Quan Dou , Nicholas Tustison , Craig Meyer , Nisarg A. Shah , Sanjay Talbar , Marc-Andre Weber , Abhishek Mahajan , Andras Jakab , Roland Wiest , Hassan M. Fathallah-Shaykh , Arash Nazeri , Mikhail Milchenko1 , Daniel Marcus , Aikaterini Kotrotsou , Rivka Colen , John Freymann , Justin Kirby , Christos Davatzikos , Bjoern Menze , Spyridon Bakas , Yarin Gal , Tal Arbel

Deep neural networks (DNNs) are often coupled with physics-based models or data-driven surrogate models to perform fault detection and health monitoring of systems in the low data regime. These models serve as digital twins to generate…

Machine Learning · Computer Science 2023-03-21 Laya Das , Blazhe Gjorgiev , Giovanni Sansavini

Deep learning models for semantic segmentation are prone to poor performance in real-world applications due to the highly challenging nature of the task. Model uncertainty quantification (UQ) is one way to address this issue of lack of…

Computer Vision and Pattern Recognition · Computer Science 2022-11-04 Rishabh Singh , Jose C. Principe

Time-series with volatility clustering pose a unique challenge to uncertainty quantification (UQ) for returns forecasts. Methods for UQ such as Deep Evidential regression offer a simple way of quantifying return forecast uncertainty without…

Statistical Finance · Quantitative Finance 2024-09-20 Steven Y. K. Wong , Jennifer S. K. Chan , Lamiae Azizi

Uncertainty quantification is a central challenge in reliable and trustworthy machine learning. Naive measures such as last-layer scores are well-known to yield overconfident estimates in the context of overparametrized neural networks.…

Machine Learning · Computer Science 2023-05-24 Lucas Clarté , Bruno Loureiro , Florent Krzakala , Lenka Zdeborová

Graphical models have demonstrated their exceptional capabilities across numerous applications. However, their performance, confidence, and trustworthiness are often limited by the inherent randomness in data generation and the lack of…

Machine Learning · Computer Science 2026-04-15 Chao Chen , Chenghua Guo , Rui Xu , Jiujiu Chen , Xiangwen Liao , Xi Zhang , Sihong Xie , Hui Xiong , Philip Yu

As neural networks become more popular, the need for accompanying uncertainty estimates increases. There are currently two main approaches to test the quality of these estimates. Most methods output a density. They can be compared by…

Machine Learning · Statistics 2024-06-05 Laurens Sluijterman , Eric Cator , Tom Heskes

Although deep neural network (DNN) has achieved many state-of-the-art results, estimating the uncertainty presented in the DNN model and the data is a challenging task. Problems related to uncertainty such as classifying unknown classes…

Machine Learning · Computer Science 2018-05-17 Buu Phan

Uncertainty quantification is crucial for building reliable and trustable machine learning systems. We propose to estimate uncertainty in recurrent neural networks (RNNs) via stochastic discrete state transitions over recurrent timesteps.…

Machine Learning · Computer Science 2020-11-25 Cheng Wang , Carolin Lawrence , Mathias Niepert
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