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Scientific machine learning (SciML) increasingly requires models that capture multimodal conditional uncertainty arising from ill-posed inverse problems, multistability, and chaotic dynamics. While recent work has favored highly expressive…

Machine Learning · Computer Science 2026-02-03 Leonardo Ferreira Guilhoto , Akshat Kaushal , Paris Perdikaris

Multimodal probability distributions are common in both quantum and classical systems, yet modeling them remains challenging when the number of modes is large or unknown. Classical methods such as mixture-density networks (MDNs) scale…

Quantum Physics · Physics 2026-01-28 Jaemin Seo

Safe deployment of graph neural networks (GNNs) under distribution shift requires models to provide accurate confidence indicators (CI). However, while it is well-known in computer vision that CI quality diminishes under distribution shift,…

Machine Learning · Computer Science 2023-09-21 Puja Trivedi , Mark Heimann , Rushil Anirudh , Danai Koutra , Jayaraman J. Thiagarajan

We present the Incremental Generative Monte Carlo (IGMC) method, designed to measure uncertainty in deep neural networks using deep generative approaches. IGMC iteratively trains generative models, adding their output to the dataset, to…

Machine Learning · Computer Science 2023-10-17 Yunsheng Zhang

Effective decision making requires understanding the uncertainty inherent in a prediction. In regression, this uncertainty can be estimated by a variety of methods; however, many of these methods are laborious to tune, generate…

Machine Learning · Statistics 2021-12-02 Tianhui Zhou , Yitong Li , Yuan Wu , David Carlson

This paper proposes a nonparametric multivariate density forecast model based on deep learning. It not only offers the whole marginal distribution of each random variable in forecasting targets, but also reveals the future correlation…

Systems and Control · Electrical Eng. & Systems 2022-10-28 Zichao Meng , Ye Guo , Wenjun Tang , Hongbin Sun

While neural networks are achieving high predictive accuracy in multi-horizon probabilistic forecasting, understanding the underlying mechanisms that lead to feature-conditioned outputs remains a significant challenge for forecasters. In…

Machine Learning · Computer Science 2025-09-18 Alessandro Brusaferri , Danial Ramin , Andrea Ballarino

A key factor for ensuring safety in Autonomous Vehicles (AVs) is to avoid any abnormal behaviors under undesirable and unpredicted circumstances. As AVs increasingly rely on Deep Neural Networks (DNNs) to perform safety-critical tasks,…

Machine Learning · Computer Science 2020-07-03 Fabio Arnez , Huascar Espinoza , Ansgar Radermacher , François Terrier

Quantile Regression (QR) can be used to estimate aleatoric uncertainty in deep neural networks and can generate prediction intervals. Quantifying uncertainty is particularly important in critical applications such as clinical diagnosis,…

Machine Learning · Computer Science 2023-09-15 Haleh Akrami , Omar Zamzam , Anand Joshi , Sergul Aydore , Richard Leahy

This paper introduces a comprehensive, multi-stage machine learning methodology that effectively integrates information systems and artificial intelligence to enhance decision-making processes within the domain of operations research. The…

Machine Learning · Computer Science 2023-04-14 Nijat Mehdiyev , Maxim Majlatow , Peter Fettke

In recent years Deep Neural Networks (DNNs) have been rapidly developed in various applications, together with increasingly complex architectures. The performance gain of these DNNs generally comes with high computational costs and large…

Machine Learning · Computer Science 2017-12-05 Yiren Zhou , Seyed-Mohsen Moosavi-Dezfooli , Ngai-Man Cheung , Pascal Frossard

Load forecasting has long been recognized as an important building block for all utility operational planning efforts. Over the recent years, it has become ever more challenging to make accurate forecasts due to the proliferation of…

Systems and Control · Computer Science 2019-05-17 Guangrui Xie , Xi Chen , Yang Weng

Extreme weather variations and the increasing unpredictability of load behavior make it difficult to determine power grid dispatches that are robust to uncertainties. While machine learning (ML) methods have improved the ability to model…

Systems and Control · Electrical Eng. & Systems 2025-07-21 Aayushya Agarwal , Larry Pileggi

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

Machine Learning · Computer Science 2021-08-31 Daniel Schwalbe-Koda , Aik Rui Tan , Rafael Gómez-Bombarelli

In this article, we present a novel approach to multivariate probabilistic forecasting. Our approach is based on an extension of single-output quantile regression (QR) to multivariate-targets, called quantile surfaces (QS). QS uses a simple…

Applications · Statistics 2020-10-13 Maarten Bieshaar , Jens Schreiber , Stephan Vogt , André Gensler , Bernhard Sick

We propose a novel multi-task method for quantile forecasting with shared Linear layers. Our method is based on the Implicit quantile learning approach, where samples from the Uniform distribution $\mathcal{U}(0, 1)$ are reparameterized to…

Machine Learning · Computer Science 2022-12-07 Shayan Jawed , Lars Schmidt-Thieme

Graph Neural Networks (GNNs) have shown remarkable performance in the healthcare domain. However, what remained challenging is quantifying the predictive uncertainty of GNNs, which is an important aspect of trustworthiness in clinical…

Machine Learning · Computer Science 2025-08-28 Hirad Daneshvar , Reza Samavi

Neural networks make accurate predictions but often fail to provide reliable uncertainty estimates, especially under covariate distribution shifts between training and testing. To address this problem, we propose a Bayesian framework for…

Machine Learning · Statistics 2025-12-22 Yuli Slavutsky , David M. Blei

We introduce a new category of multivariate conditional generative models and demonstrate its performance and versatility in probabilistic time series forecasting and simulation. Specifically, the output of quantile regression networks is…

Machine Learning · Statistics 2019-07-26 Ruofeng Wen , Kari Torkkola

As the energy landscape changes quickly, grid operators face several challenges, especially when integrating renewable energy sources with the grid. The most important challenge is to balance supply and demand because the solar and wind…

Machine Learning · Computer Science 2025-01-24 Kamal Sarkar