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Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise…

We present a novel approach for training deep neural networks in a Bayesian way. Classical, i.e. non-Bayesian, deep learning has two major drawbacks both originating from the fact that network parameters are considered to be deterministic.…

机器学习 · 统计学 2019-03-11 Konstantin Posch , Jan Steinbrener , Jürgen Pilz

In many applications with real-world consequences, it is crucial to develop reliable uncertainty estimation for the predictions made by the AI decision systems. Targeting at the goal of estimating uncertainty, various deep neural network…

机器学习 · 计算机科学 2022-10-13 Huimin Zeng , Zhenrui Yue , Yang Zhang , Ziyi Kou , Lanyu Shang , Dong Wang

Classical problems in computational physics such as data-driven forecasting and signal reconstruction from sparse sensors have recently seen an explosion in deep neural network (DNN) based algorithmic approaches. However, most DNN models do…

机器学习 · 计算机科学 2023-02-21 Romit Maulik , Romain Egele , Krishnan Raghavan , Prasanna Balaprakash

Due to the growing adoption of deep neural networks in many fields of science and engineering, modeling and estimating their uncertainties has become of primary importance. Despite the growing literature about uncertainty quantification in…

机器学习 · 计算机科学 2023-02-15 Brian Staber , Sébastien Da Veiga

Probabilistic load forecasting (PLF) is a key component in the extended tool-chain required for efficient management of smart energy grids. Neural networks are widely considered to achieve improved prediction performances, supporting highly…

信号处理 · 电气工程与系统科学 2021-01-12 Alessandro Brusaferri , Matteo Matteucci , Stefano Spinelli , Andrea Vitali

We provide an approach enabling one to employ physics-informed neural networks (PINNs) for uncertainty quantification. Our approach is applicable to systems where observations are scarce (or even lacking), these being typical situations…

数据分析、统计与概率 · 物理学 2024-08-12 Milad Panahi , Giovanni Michele Porta , Monica Riva , Alberto Guadagnini

Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects…

机器学习 · 统计学 2023-11-13 Ziyi Huang , Henry Lam , Haofeng Zhang

Recently neural scene representations have provided very impressive results for representing 3D scenes visually, however, their study and progress have mainly been limited to visualization of virtual models in computer graphics or scene…

计算机视觉与模式识别 · 计算机科学 2022-09-26 Yassine Ahmine , Arnab Dey , Andrew I. Comport

Accurate modelling and quantification of predictive uncertainty is crucial in deep learning since it allows a model to make safer decisions when the data is ambiguous and facilitates the users' understanding of the model's confidence in its…

机器学习 · 统计学 2025-08-26 Soumyasundar Pal , Liheng Ma , Amine Natik , Yingxue Zhang , Mark Coates

A new method for estimating tropical cyclone track uncertainty is presented and tested. This method uses a neural network to predict a bivariate normal distribution, which serves as an estimate for track uncertainty. We train the network…

大气与海洋物理 · 物理学 2025-03-14 M. A. Fernandez , Elizabeth A. Barnes , Randal J. Barnes , Mark DeMaria , Marie McGraw , Galina Chirokova , Lixin Lu

Uncertainty awareness is crucial to develop reliable machine learning models. In this work, we propose the Natural Posterior Network (NatPN) for fast and high-quality uncertainty estimation for any task where the target distribution belongs…

机器学习 · 计算机科学 2022-03-17 Bertrand Charpentier , Oliver Borchert , Daniel Zügner , Simon Geisler , Stephan Günnemann

Image classification with neural networks (NNs) is widely used in industrial processes, situations where the model likely encounters unknown objects during deployment, i.e., out-of-distribution (OOD) data. Worryingly, NNs tend to make…

机器学习 · 计算机科学 2025-01-14 Arthur Thuy , Dries F. Benoit

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or…

Neural Networks (NNs) have been extensively used for a wide spectrum of real-world regression tasks, where the goal is to predict a numerical outcome such as revenue, effectiveness, or a quantitative result. In many such tasks, the point…

机器学习 · 计算机科学 2020-06-05 Xin Qiu , Elliot Meyerson , Risto Miikkulainen

Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been…

Neural networks are increasingly being used in a variety of settings to predict wind direction and speed, two of the most important factors for estimating the potential power output of a wind farm. However, these predictions are arguably of…

大气与海洋物理 · 物理学 2022-06-22 Mariana C A Clare , Matthew D Piggott

This paper presents a probabilistic framework to obtain both reliable and fast uncertainty estimates for predictions with Deep Neural Networks (DNNs). Our main contribution is a practical and principled combination of DNNs with sparse…

机器人学 · 计算机科学 2021-09-22 Jongseok Lee , Jianxiang Feng , Matthias Humt , Marcus G. Müller , Rudolph Triebel

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…

计算物理 · 物理学 2023-05-10 Albert Zhu , Simon Batzner , Albert Musaelian , Boris Kozinsky

Deep neural networks provide flexible frameworks for learning data representations and functions relating data to other properties and are often claimed to achieve 'super-human' performance in inferring relationships between input data and…

材料科学 · 物理学 2021-05-26 Keith T. Butler , Manh Duc Le , Jeyarajan Thiyagalingam , Toby G. Perring