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We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…

Chemical Physics · Physics 2021-08-03 Prachi Gupta , Harish S. Bhat , Karnamohit Ranka , Christine M. Isborn

Data assimilation, consisting in the combination of a dynamical model with a set of noisy and incomplete observations in order to infer the state of a system over time, involves uncertainty in most settings. Building upon an existing…

Machine Learning · Computer Science 2026-03-02 Anthony Frion , David S Greenberg

Many real-world applications require machine-learning models to be able to deal with non-stationary data distributions and thus learn autonomously over an extended period of time, often in an online setting. One of the main challenges in…

Machine Learning · Computer Science 2025-07-22 Giuseppe Serra , Ben Werner , Florian Buettner

The normal distribution is used as a unified probability distribution, however, our researcher found that it is not good agreed with the real-life dynamical system's data. We collected and analyzed representative naturally occurring data…

Dynamical Systems · Mathematics 2020-11-06 Wei Ping Cheng , Zhi Hong Zhang , Pu Wang

Many real-world optimization problems contain parameters that are unknown before deployment time, either due to stochasticity or to lack of information (e.g., demand or travel times in delivery problems). A common strategy in such cases is…

Although binary classification is a well-studied problem, training reliable classifiers under severe class imbalance remains a challenge. Recent techniques mitigate the ill effects of imbalance on training by modifying the loss functions or…

Machine Learning · Computer Science 2024-10-07 Kelsey Lieberman , Swarna Kamlam Ravindran , Shuai Yuan , Carlo Tomasi

We introduce a methodology for seeking conservation laws within a Hamiltonian dynamical system, which we term ``neural deflation''. Inspired by deflation methods for steady states of dynamical systems, we propose to {iteratively} train a…

Pattern Formation and Solitons · Physics 2023-03-29 Wei Zhu , Hong-Kun Zhang , P. G. Kevrekidis

Physics-based and first-principles models pervade the engineering and physical sciences, allowing for the ability to model the dynamics of complex systems with a prescribed accuracy. The approximations used in deriving governing equations…

Machine Learning · Statistics 2023-11-03 Megan R. Ebers , Katherine M. Steele , J. Nathan Kutz

Explicit finite-sample statistical guarantees on model performance are an important ingredient in responsible machine learning. Previous work has focused mainly on bounding either the expected loss of a predictor or the probability that an…

Machine Learning · Computer Science 2024-03-07 Zhun Deng , Thomas P. Zollo , Jake C. Snell , Toniann Pitassi , Richard Zemel

Though remarkable progress has been achieved in various vision tasks, deep neural networks still suffer obvious performance degradation when tested in out-of-distribution scenarios. We argue that the feature statistics (mean and standard…

Computer Vision and Pattern Recognition · Computer Science 2022-04-25 Xiaotong Li , Yongxing Dai , Yixiao Ge , Jun Liu , Ying Shan , Ling-Yu Duan

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

Nowadays, deep learning methods, especially the convolutional neural networks (CNNs), have shown impressive performance on extracting abstract and high-level features from the hyperspectral image. However, general training process of CNNs…

Computer Vision and Pattern Recognition · Computer Science 2020-03-12 Zhiqiang Gong , Ping Zhong , Weidong Hu

In this paper, we consider discrete-time non-linear stochastic dynamical systems with additive process noise in which both the initial state and noise distributions are uncertain. Our goal is to quantify how the uncertainty in these…

Systems and Control · Electrical Eng. & Systems 2025-05-19 Steven Adams , Eduardo Figueiredo , Luca Laurenti

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied…

Machine Learning · Computer Science 2025-03-14 Jan-Hendrik Bastek , WaiChing Sun , Dennis M. Kochmann

We study an identification problem which estimates the parameters of the underlying random distribution for uncertain scalar conservation laws. The hyperbolic equations are discretized with the so-called discontinuous stochastic Galerkin…

Numerical Analysis · Mathematics 2020-06-18 Louisa Schlachter , Claudia Totzeck

We consider the problem of designing control laws for stochastic jump linear systems where the disturbances are drawn randomly from a finite sample space according to an unknown distribution, which is estimated from a finite sample of…

Systems and Control · Computer Science 2019-10-31 Mathijs Schuurmans , Pantelis Sopasakis , Panagiotis Patrinos

Uncertainty representation and quantification are paramount in machine learning and constitute an important prerequisite for safety-critical applications. In this paper, we propose novel measures for the quantification of aleatoric and…

Machine Learning · Computer Science 2024-04-22 Paul Hofman , Yusuf Sale , Eyke Hüllermeier

Probabilistic forecasting provides a principled framework for uncertainty quantification in dynamical systems by representing predictions as probability distributions rather than deterministic trajectories. However, existing forecasting…

Machine Learning · Statistics 2026-03-27 Tianlin Yang , Hailiang Du , Louis Aslett

A finite dimensional abstract approximation and convergence theory is developed for estimation of the distribution of random parameters in infinite dimensional discrete time linear systems with dynamics described by regularly dissipative…

Optimization and Control · Mathematics 2019-03-15 Melike Sirlanci , Susan E. Luczak , I. Gary Rosen

In this paper, we investigate distributionally robust model order reduction for linear, discrete-time, time-invariant systems. The external input is assumed to follow an uncertain distribution within a Wasserstein ambiguity set. We begin by…

Optimization and Control · Mathematics 2025-11-17 Le Liu , Yu Kawano , Yangming Dou , Ming Cao