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Model-form uncertainty (MFU) in assumptions made during physics-based model development is widely considered a significant source of uncertainty; however, there are limited approaches that can quantify MFU in predictions extrapolating…

Computational Engineering, Finance, and Science · Computer Science 2025-09-16 Teresa Portone , Rebekah D. White , Joseph L. Hart

Estimating epistemic uncertainty in value functions is a crucial challenge for many aspects of reinforcement learning (RL), including efficient exploration, safe decision-making, and offline RL. While deep ensembles provide a robust method…

Uncertainty quantification in automated image analysis is highly desired in many applications. Typically, machine learning models in classification or segmentation are only developed to provide binary answers; however, quantifying the…

LLM have achieved success in many fields but still troubled by problematic content in the training corpora. LLM unlearning aims at reducing their influence and avoid undesirable behaviours. However, existing unlearning methods remain…

Computation and Language · Computer Science 2024-08-21 Hongbang Yuan , Zhuoran Jin , Pengfei Cao , Yubo Chen , Kang Liu , Jun Zhao

Uncertainty quantification (UQ) is important to machine learning (ML) force fields to assess the level of confidence during prediction, as ML models are not inherently physical and can therefore yield catastrophically incorrect predictions.…

Chemical Physics · Physics 2022-11-22 Yuge Hu , Joseph Musielewicz , Zachary Ulissi , Andrew J. Medford

Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…

This work presents novel extensions for combining two frameworks for quantifying both aleatoric (i.e., irreducible) and epistemic (i.e., reducible) sources of uncertainties in the modeling of engineered systems. The data-consistent (DC)…

Machine Learning · Statistics 2024-03-07 Taylor Roper , Harri Hakula , Troy Butler

The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

Chemical Physics · Physics 2024-06-03 Sebastien Röcken , Julija Zavadlav

Text classifiers built on Pre-trained Language Models (PLMs) have achieved remarkable progress in various tasks including sentiment analysis, natural language inference, and question-answering. However, the occurrence of uncertain…

Computation and Language · Computer Science 2023-06-07 Jiazheng Li , Zhaoyue Sun , Bin Liang , Lin Gui , Yulan He

The widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using atomistic modeling. However, the inherently…

Chemical Physics · Physics 2025-03-13 Federico Grasselli , Sanggyu Chong , Venkat Kapil , Silvia Bonfanti , Kevin Rossi

Reliable quantification of uncertainty in Mobile Laser Scanning (MLS) point clouds is essential for ensuring the accuracy and credibility of downstream applications such as 3D mapping, modeling, and change analysis. Traditional backward…

Computer Vision and Pattern Recognition · Computer Science 2025-10-30 Ziyang Xu , Olaf Wysocki , Christoph Holst

Brain vessel segmentation of MR scans is a critical step in the diagnosis of cerebrovascular diseases. Due to the fine vessel structure, manual vessel segmentation is time consuming. Therefore, automatic deep learning (DL) based…

Image and Video Processing · Electrical Eng. & Systems 2025-03-31 Omini Rathore , Richard Paul , Abigail Morrison , Hanno Scharr , Elisabeth Pfaehler

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

We present a framework for learning of modeling uncertainties in Linear Time Invariant (LTI) systems. We propose a methodology to extend the dynamics of an LTI (without uncertainty) with an uncertainty model, based on measured data, to…

Systems and Control · Electrical Eng. & Systems 2023-11-01 Farhad Ghanipoor , Carlos Murguia , Peyman Mohajerin Esfahani , Nathan van de Wouw

Large language models (LLMs) often produce confident yet incorrect responses, and uncertainty quantification is one potential solution to more robust usage. Recent works routinely rely on self-consistency to estimate aleatoric uncertainty…

Artificial Intelligence · Computer Science 2026-04-21 Kimia Hamidieh , Veronika Thost , Walter Gerych , Mikhail Yurochkin , Marzyeh Ghassemi

Machine learning force fields (MLFFs) are an attractive alternative to ab-initio methods for molecular dynamics (MD) simulations. However, they can produce unstable simulations, limiting their ability to model phenomena occurring over…

Machine Learning · Computer Science 2025-02-26 Sanjeev Raja , Ishan Amin , Fabian Pedregosa , Aditi S. Krishnapriyan

Meta-learning is a popular approach for learning new tasks with limited data by leveraging the commonalities among different tasks. However, meta-learned models can perform poorly when context data is too limited, or when data is drawn from…

Machine Learning · Computer Science 2026-04-10 Young-Jin Park , Cesar Almecija , Apoorva Sharma , Navid Azizan

The rise of unmanned aerial vehicle (UAV) operations, as well as the vulnerability of the UAVs' sensors, has led to the need for proper monitoring systems for detecting any abnormal behavior of the UAV. This work addresses this problem by…

Systems and Control · Electrical Eng. & Systems 2023-10-18 Antreas Palamas , Nicolas Souli , Tania Panayiotou , Panayiotis Kolios , Georgios Ellinas

Deep learning is the method of choice for trajectory prediction for autonomous vehicles. Unfortunately, its data-hungry nature implicitly requires the availability of sufficiently rich and high-quality centralized datasets, which easily…

Machine Learning · Computer Science 2023-03-09 Muzi Peng , Jiangwei Wang , Dongjin Song , Fei Miao , Lili Su
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