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We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…

化学物理 · 物理学 2021-11-10 Alan M. Lewis , Andrea Grisafi , Michele Ceriotti , Mariana Rossi

Typical Convolutional Neural Networks (ConvNets) depend heavily on large amounts of image data and resort to an iterative optimization algorithm (e.g., SGD or Adam) to learn network parameters, which makes training very time- and…

计算机视觉与模式识别 · 计算机科学 2024-08-12 Shiye Wang , Kaituo Feng , Changsheng Li , Ye Yuan , Guoren Wang

Partial differential equations (PDEs) are widely used for the description of physical and engineering phenomena. Some key parameters involved in PDEs, which represent certain physical properties with important scientific interpretations,…

数值分析 · 数学 2024-02-02 Zhaohui Li , Shihao Yang , Jeff Wu

Within the past two decades, Gaussian process regression has been increasingly used for modeling dynamical systems due to some beneficial properties such as the bias variance trade-off and the strong connection to Bayesian mathematics. As…

系统与控制 · 电气工程与系统科学 2021-02-11 Thomas Beckers

This work presents the estimation of the parameters of an experimental setup, which is modeled as a system with three degrees of freedom, composed by a shaft, two rotors, and a DC motor, that emulates a drilling process. A Bayesian…

统计方法学 · 统计学 2021-07-29 Mario Germán Sandoval , Americo Cunha , Rubens Sampaio

Gaussian Process Networks (GPNs) are a class of directed graphical models which employ Gaussian processes as priors for the conditional expectation of each variable given its parents in the network. The model allows the description of…

机器学习 · 统计学 2024-02-20 Enrico Giudice , Jack Kuipers , Giusi Moffa

This work investigates application of different machine learning based prediction methodologies to estimate the performance of silicon based textured cells. Concept of confidence bound regions is introduced and advantages of this concept…

机器学习 · 计算机科学 2021-07-16 Rahul Jaiswal , Manel Martínez-Ramón , Tito Busani

The problem of learning tree-structured Gaussian graphical models from independent and identically distributed (i.i.d.) samples is considered. The influence of the tree structure and the parameters of the Gaussian distribution on the…

机器学习 · 统计学 2010-05-06 Vincent Y. F. Tan , Animashree Anandkumar , Alan S. Willsky

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

材料科学 · 物理学 2018-04-10 Tian Xie , Jeffrey C. Grossman

Gaussian process regression (GPR) is a popular nonparametric Bayesian method that provides predictive uncertainty estimates and is widely used in safety-critical applications. While prior research has introduced various uncertainty bounds,…

机器学习 · 计算机科学 2025-12-05 Junyi Liu , Stanley Kok

Transfer learning for high-dimensional Gaussian graphical models (GGMs) is studied with the goal of estimating the target GGM by utilizing the data from similar and related auxiliary studies. The similarity between the target graph and each…

统计方法学 · 统计学 2020-10-22 Sai Li , T. Tony Cai , Hongzhe Li

Active learning is proposed for selection of the next operating points in the design of experiments, for identifying linear parameter-varying systems. We extend existing approaches found in literature to multiple-input multiple-output…

系统与控制 · 电气工程与系统科学 2020-05-05 Robert Chin , Alejandro I. Maass , Nalika Ulapane , Chris Manzie , Iman Shames , Dragan Nešić , Jonathan E. Rowe , Hayato Nakada

The process of design and discovery of new materials can be significantly expedited and simplified if we can learn effectively from available data. Deep learning (DL) approaches have recently received a lot of interest for their ability to…

Successful material selection is critical in designing and manufacturing products for design automation. Designers leverage their knowledge and experience to create high-quality designs by selecting the most appropriate materials through…

The method of deep learning has achieved excellent results in improving the performance of robotic grasping detection. However, the deep learning methods used in general object detection are not suitable for robotic grasping detection.…

计算机视觉与模式识别 · 计算机科学 2021-01-26 Hu Cao , Guang Chen , Zhijun Li , Jianjie Lin , Alois Knoll

Complex computer codes, for instance simulating physical phenomena, are often too time expensive to be directly used to perform uncertainty, sensitivity, optimization and robustness analyses. A widely accepted method to circumvent this…

数值分析 · 数学 2011-04-22 Bertrand Iooss , Loïc Boussouf , Vincent Feuillard , Amandine Marrel

This paper proposes a parametric-based network architecture for joint channel estimation and data detection in communications systems with hardware impairments. This architecture is composed of a data-augmented layer, a custom soft…

信号处理 · 电气工程与系统科学 2022-06-16 Vincent Choqueuse , Alexandru Frunza , Adel Belouchrani , Stéphane Azou , Pascal Morel

Gaussian process regression (GPR) has been a well-known machine learning method for various applications such as uncertainty quantifications (UQ). However, GPR is inherently a data-driven method, which requires sufficiently large dataset.…

机器学习 · 计算机科学 2023-05-03 Cheng Chang , Tieyong Zeng

Collecting operationally realistic data to inform machine learning models can be costly. Before collecting new data, it is helpful to understand where a model is deficient. For example, object detectors trained on images of rare objects may…

机器学习 · 统计学 2025-12-24 Anna R. Flowers , Christopher T. Franck , Robert B. Gramacy , Justin A. Krometis

Providing accurate uncertainty estimations is essential for producing reliable machine learning models, especially in safety-critical applications such as accelerator systems. Gaussian process models are generally regarded as the gold…