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Bayesian calibration of black-box computer models offers an established framework to obtain a posterior distribution over model parameters. Traditional Bayesian calibration involves the emulation of the computer model and an additive model…

Machine Learning · Statistics 2018-10-30 Sébastien Marmin , Maurizio Filippone

We present a novel technique for tailoring Bayesian quadrature (BQ) to model selection. The state-of-the-art for comparing the evidence of multiple models relies on Monte Carlo methods, which converge slowly and are unreliable for…

Machine Learning · Computer Science 2019-03-04 Henry Chai , Jean-Francois Ton , Roman Garnett , Michael A. Osborne

The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…

Materials Science · Physics 2024-11-19 Peder Lyngby , Casper Larsen , Karsten Wedel Jacobsen

The Design of Experiments (DOEs) is a fundamental scientific methodology that provides researchers with systematic principles and techniques to enhance the validity, reliability, and efficiency of experimental outcomes. In this study, we…

Machine Learning · Statistics 2025-07-22 Miao Huang , Hongqiao Wang , Kunyu Wu

Automatic workflow generation is the process of automatically synthesizing sequences of LLM calls, tool invocations, and post-processing steps for complex end-to-end tasks. Most prior methods cast this task as an optimization problem with…

Machine Learning · Computer Science 2026-02-02 Bo Yuan , Yun Zhou , Zhichao Xu , Kiran Ramnath , Aosong Feng , Balasubramaniam Srinivasan

Generalized linear mixed models (GLMM) are used for inference and prediction in a wide range of different applications providing a powerful scientific tool. An increasing number of sources of data are becoming available, introducing a…

Computation · Statistics 2019-03-19 Aliaksandr Hubin , Geir Storvik

Ensemble weather forecasts based on multiple runs of numerical weather prediction models typically show systematic errors and require post-processing to obtain reliable forecasts. Accurately modeling multivariate dependencies is crucial in…

Atmospheric and Oceanic Physics · Physics 2024-02-02 Jieyu Chen , Tim Janke , Florian Steinke , Sebastian Lerch

A generative Bayesian model is developed for deep (multi-layer) convolutional dictionary learning. A novel probabilistic pooling operation is integrated into the deep model, yielding efficient bottom-up and top-down probabilistic learning.…

Machine Learning · Statistics 2015-02-24 Yunchen Pu , Xin Yuan , Lawrence Carin

In recent years, the Hamiltonian Monte Carlo (HMC) algorithm has been found to work more efficiently compared to other popular Markov Chain Monte Carlo (MCMC) methods (such as random walk Metropolis-Hastings) in generating samples from a…

Computation · Statistics 2014-02-18 Andrew L. Beam , Sujit K. Ghosh , Jon Doyle

This paper presents a strategy for efficient quantum circuit design for density estimation. The strategy is based on a quantum-inspired algorithm for density estimation and a circuit optimisation routine based on memetic algorithms. The…

In prediction problems, it is common to model the data-generating process and then use a model-based procedure, such as a Bayesian predictive distribution, to quantify uncertainty about the next observation. However, if the posited model is…

Methodology · Statistics 2021-07-06 Pei-Shien Wu , Ryan Martin

Gaussian Process (GP) regression is a popular and sample-efficient approach for many engineering applications, where observations are expensive to acquire, and is also a central ingredient of Bayesian optimization (BO), a highly prevailing…

Machine Learning · Statistics 2025-06-06 Sébastien Da Veiga

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's…

Machine Learning · Computer Science 2021-03-04 Yinjun Wu , Jingchao Ni , Wei Cheng , Bo Zong , Dongjin Song , Zhengzhang Chen , Yanchi Liu , Xuchao Zhang , Haifeng Chen , Susan Davidson

In this study, we introduce Generative Manufacturing Systems (GMS) as a novel approach to effectively manage and coordinate autonomous manufacturing assets, thereby enhancing their responsiveness and flexibility to address a wide array of…

Machine Learning · Computer Science 2025-01-10 Xingyu Li , Fei Tao , Wei Ye , Aydin Nassehi , John W. Sutherland

Optimization methods are essential in solving complex problems across various domains. In this research paper, we introduce a novel optimization method called Gaussian Crunching Search (GCS). Inspired by the behaviour of particles in a…

Optimization and Control · Mathematics 2023-07-28 Benny Wong

We combine hierarchical Bayesian modeling with a flow-based deep generative network, in order to demonstrate that one can efficiently constraint numerical gravitational wave (GW) population models at a previously intractable complexity.…

Instrumentation and Methods for Astrophysics · Physics 2020-07-07 Kaze W. K. Wong , Gabriella Contardo , Shirley Ho

Generative Adversarial Networks (GANs) are proficient at generating synthetic data but continue to suffer from mode collapse, where the generator produces a narrow range of outputs that fool the discriminator but fail to capture the full…

Machine Learning · Computer Science 2025-11-03 Mahsa Valizadeh , Rui Tuo , James Caverlee

Graph convolutional neural networks (GCNN) have numerous applications in different graph based learning tasks. Although the techniques obtain impressive results, they often fall short in accounting for the uncertainty associated with the…

Machine Learning · Computer Science 2019-11-13 Soumyasundar Pal , Florence Regol , Mark Coates

Bayesian Experimental Design (BED), which aims to find the optimal experimental conditions for Bayesian inference, is usually posed as to optimize the expected information gain (EIG). The gradient information is often needed for efficient…

Machine Learning · Statistics 2023-12-14 Ziqiao Ao , Jinglai Li

Modern clustering approaches often trade interpretability for performance, particularly in deep learning-based methods. We present Generative Kernel Spectral Clustering (GenKSC), a novel model combining kernel spectral clustering with…

Machine Learning · Computer Science 2025-04-25 David Winant , Sonny Achten , Johan A. K. Suykens
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