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Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

Machine Learning · Computer Science 2021-11-04 Jonas Busk , Peter Bjørn Jørgensen , Arghya Bhowmik , Mikkel N. Schmidt , Ole Winther , Tejs Vegge

Deep learning (DL) models have received particular attention in medical imaging due to their promising pattern recognition capabilities. However, Deep Neural Networks (DNNs) require a huge amount of data, and because of the lack of…

Image and Video Processing · Electrical Eng. & Systems 2021-07-27 Donya Khaledyan , AmirReza Tajally , Ali Sarkhosh , Afshar Shamsi , Hamzeh Asgharnezhad , Abbas Khosravi , Saeid Nahavandi

Diffusion models (DMs) are a class of generative machine learning methods that sample a target distribution by transforming samples of a trivial (often Gaussian) distribution using a learned stochastic differential equation. In standard…

Statistical Mechanics · Physics 2024-08-15 Luke Causer , Grant M. Rotskoff , Juan P. Garrahan

We introduce Diffusion Active Learning, a novel approach that combines generative diffusion modeling with data-driven sequential experimental design to adaptively acquire data for inverse problems. Although broadly applicable, we focus on…

Machine Learning · Computer Science 2025-04-07 Luis Barba , Johannes Kirschner , Tomas Aidukas , Manuel Guizar-Sicairos , Benjamín Béjar

To achieve high performance of a machine learning (ML) task, a deep learning-based model must implicitly capture the entire distribution from data. Thus, it requires a huge amount of training samples, and data are expected to fully present…

Machine Learning · Computer Science 2021-11-17 Hung Nguyen , Morris Chang

Many important problems in the real world don't have unique solutions. It is thus important for machine learning models to be capable of proposing different plausible solutions with meaningful probability measures. In this work we introduce…

Machine Learning · Computer Science 2020-07-28 Di Qiu , Lok Ming Lui

In this paper, we propose an uncertainty-aware learning from demonstration method by presenting a novel uncertainty estimation method utilizing a mixture density network appropriate for modeling complex and noisy human behaviors. The…

Computer Vision and Pattern Recognition · Computer Science 2018-12-21 Sungjoon Choi , Kyungjae Lee , Sungbin Lim , Songhwai Oh

Machine learning (ML) systems are increasingly deployed in high-stakes domains where reliability is paramount. This thesis investigates how uncertainty estimation can enhance the safety and trustworthiness of ML, focusing on selective…

Machine Learning · Computer Science 2025-09-09 Stephan Rabanser

Uncertainty estimation, which provides a means of building explainable neural networks for medical imaging applications, have mostly been studied for single deep learning models that focus on a specific task. In this paper, we propose a…

Computer Vision and Pattern Recognition · Computer Science 2023-10-02 Leonhard F. Feiner , Martin J. Menten , Kerstin Hammernik , Paul Hager , Wenqi Huang , Daniel Rueckert , Rickmer F. Braren , Georgios Kaissis

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…

Machine Learning · Computer Science 2021-12-02 Johanna Rock , Tiago Azevedo , René de Jong , Daniel Ruiz-Muñoz , Partha Maji

In this paper, we apply a recently developed nonparametric modeling approach, the "diffusion forecast", to predict the time-evolution of Fourier modes of turbulent dynamical systems. While the diffusion forecasting method assumes the…

Chaotic Dynamics · Physics 2016-03-23 Tyrus Berry , John Harlim

Uncertainty estimation methods using deep learning approaches strive against separating how uncertain the state of the world manifests to us via measurement (objective end) from the way this gets scrambled with the model specification and…

Machine Learning · Statistics 2023-04-21 Edgardo Solano-Carrillo

Methods for reasoning under uncertainty are a key building block of accurate and reliable machine learning systems. Bayesian methods provide a general framework to quantify uncertainty. However, because of model misspecification and the use…

Machine Learning · Computer Science 2018-07-03 Volodymyr Kuleshov , Nathan Fenner , Stefano Ermon

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty.…

Machine Learning · Computer Science 2023-11-15 Kajetan Schweighofer , Lukas Aichberger , Mykyta Ielanskyi , Sepp Hochreiter

We propose an unsupervised anomaly detection approach based on a physics-informed diffusion model for multivariate time series data. Over the past years, diffusion model has demonstrated its effectiveness in forecasting, imputation,…

Machine Learning · Computer Science 2025-08-18 Juhi Soni , Markus Lange-Hegermann , Stefan Windmann

Existing uncertainty modeling approaches try to detect an out-of-distribution point from the in-distribution dataset. We extend this argument to detect finer-grained uncertainty that distinguishes between (a). certain points, (b). uncertain…

Machine Learning · Computer Science 2020-02-12 Rahul Soni , Naresh Shah , Jimmy D. Moore

The use of deep learning for medical imaging has seen tremendous growth in the research community. One reason for the slow uptake of these systems in the clinical setting is that they are complex, opaque and tend to fail silently. Outside…

Computer Vision and Pattern Recognition · Computer Science 2018-07-03 Terrance DeVries , Graham W. Taylor

Recurrent neural network based solutions are increasingly being used in the analysis of longitudinal Electronic Health Record data. However, most works focus on prediction accuracy and neglect prediction uncertainty. We propose Deep Kernel…

Machine Learning · Computer Science 2021-07-27 Zhiliang Wu , Yinchong Yang , Peter A. Fasching , Volker Tresp

The examination of uncertainty in the predictions of machine learning (ML) models is receiving increasing attention. One uncertainty modeling technique used for this purpose is Monte-Carlo (MC)-Dropout, where repeated predictions are…

Computer Vision and Pattern Recognition · Computer Science 2023-05-25 Florian Heidecker , Ahmad El-Khateeb , Bernhard Sick

Diffusion-based image super-resolution methods have demonstrated significant advantages over GAN-based approaches, particularly in terms of perceptual quality. Building upon a lengthy Markov chain, diffusion-based methods possess remarkable…

Computer Vision and Pattern Recognition · Computer Science 2025-03-25 Leheng Zhang , Weiyi You , Kexuan Shi , Shuhang Gu