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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

We address the problem of uncertainty quantification and propose measures of total, aleatoric, and epistemic uncertainty based on a known decomposition of (strictly) proper scoring rules, a specific type of loss function, into a divergence…

Machine Learning · Computer Science 2025-05-29 Paul Hofman , Yusuf Sale , Eyke Hüllermeier

Deep Neural Networks (DNNs), despite their tremendous success in recent years, could still cast doubts on their predictions due to the intrinsic uncertainty associated with their learning process. Ensemble techniques and post-hoc…

Machine Learning · Computer Science 2022-03-03 Chunwei Ma , Ziyun Huang , Jiayi Xian , Mingchen Gao , Jinhui Xu

In monocular depth estimation, disturbances in the image context, like moving objects or reflecting materials, can easily lead to erroneous predictions. For that reason, uncertainty estimates for each pixel are necessary, in particular for…

Computer Vision and Pattern Recognition · Computer Science 2023-08-14 Julia Hornauer , Vasileios Belagiannis

Uncertainty quantification is crucial to assess prediction quality of a machine learning model. In the case of Extreme Learning Machines (ELM), most methods proposed in the literature make strong assumptions on the data, ignore the…

Machine Learning · Statistics 2020-11-04 Fabian Guignard , Federico Amato , Mikhail Kanevski

Recent studies have shown that ensemble approaches could not only improve accuracy and but also estimate model uncertainty in deep learning. However, it requires a large number of parameters according to the increase of ensemble models for…

Computer Vision and Pattern Recognition · Computer Science 2020-05-25 Hong Joo Lee , Seong Tae Kim , Hakmin Lee , Nassir Navab , Yong Man Ro

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

Probabilistic collision detection (PCD) is essential in motion planning for robots operating in unstructured environments, where considering sensing uncertainty helps prevent damage. Existing PCD methods mainly used simplified geometric…

Robotics · Computer Science 2025-08-28 Xiaoli Wang , Sipu Ruan , Xin Meng , Gregory Chirikjian

Complex numerical weather prediction models incorporate a variety of physical processes, each described by multiple alternative physical schemes with specific parameters. The selection of the physical schemes and the choice of the…

Numerical Analysis · Computer Science 2018-02-23 Azam Moosavi , Vishwas Rao , Adrian Sandu

In autonomous driving, accurate motion prediction is crucial for safe and efficient motion planning. To ensure safety, planners require reliable uncertainty estimates of the predicted behavior of surrounding agents, yet this aspect has…

Robotics · Computer Science 2025-03-03 Aron Distelzweig , Andreas Look , Eitan Kosman , Faris Janjoš , Jörg Wagner , Abhinav Valada

Model-based offline reinforcement learning approaches generally rely on bounds of model error. Estimating these bounds is usually achieved through uncertainty estimation methods. In this work, we combine parametric and nonparametric methods…

Machine Learning · Computer Science 2022-11-07 Guy Tennenholtz , Shie Mannor

Rigorous statistical methods, including parameter estimation with accompanying uncertainties, underpin the validity of scientific discovery, especially in the natural sciences. With increasingly complex data models such as deep learning…

Machine Learning · Computer Science 2026-02-18 Aurora Grefsrud , Nello Blaser , Trygve Buanes

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…

Machine Learning · Computer Science 2024-06-28 Matias Valdenegro-Toro , Ivo Pascal de Jong , Marco Zullich

Motion prediction of surrounding vehicles is one of the most important tasks handled by a self-driving vehicle, and represents a critical step in the autonomous system necessary to ensure safety for all the involved traffic actors. Recently…

Robotics · Computer Science 2020-06-16 Sai Yalamanchi , Tzu-Kuo Huang , Galen Clark Haynes , Nemanja Djuric

Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and materials properties. A common short-coming shared by current approaches, however, is that neural networks only give point…

Computational Physics · Physics 2023-05-10 Albert Zhu , Simon Batzner , Albert Musaelian , Boris Kozinsky

Predictive geometric models deliver excellent results for many Machine Learning use cases. Despite their undoubted performance, neural predictive algorithms can show unexpected degrees of instability and variance, particularly when applied…

Machine Learning · Computer Science 2018-07-20 Michaela Regneri , Malte Hoffmann , Jurij Kost , Niklas Pietsch , Timo Schulz , Sabine Stamm

Existing approaches of prescriptive analytics -- where inputs of an optimization model can be predicted by leveraging covariates in a machine learning model -- often attempt to optimize the mean value of an uncertain objective. However,…

Machine Learning · Computer Science 2025-03-05 Dimitris Bertsimas , Benjamin Boucher

The inability of artificial neural networks to assess the uncertainty of their predictions is an impediment to their widespread use. We distinguish two types of learnable uncertainty: model uncertainty due to a lack of training data and…

Machine Learning · Computer Science 2022-06-14 Hans Weytjens , Jochen De Weerdt

In this paper, we study the problem of uncertainty estimation and calibration for LLMs. We begin by formulating the uncertainty estimation problem, a relevant yet underexplored area in existing literature. We then propose a supervised…

Machine Learning · Computer Science 2024-10-24 Linyu Liu , Yu Pan , Xiaocheng Li , Guanting Chen

Uncertainty estimation is a key component in any deployed machine learning system. One way to evaluate uncertainty estimation is using "out-of-distribution" (OoD) detection, that is, distinguishing between the training data distribution and…

Machine Learning · Computer Science 2021-12-03 Haiwen Huang , Joost van Amersfoort , Yarin Gal