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Beyond the conventional trial-and-error method, machine learning offers a great opportunity to accelerate the discovery of functional materials, but still often suffers from difficulties such as limited materials data and unbalanced…

Materials Science · Physics 2021-08-23 Xing-Yu Ma , Hou-Yi Lyu , Kuan-Rong Hao , Zhen-Gang Zhu , Qing-Bo Yan , Gang Su

Deep Learning Gaussian Processes (DL-GP) are proposed as a methodology for analyzing (approximating) computer models that produce heteroskedastic and high-dimensional output. Computer simulation models have many areas of applications,…

Applications · Statistics 2022-09-07 Laura Schultz , Vadim Sokolov

We investigate the use of derivative information for Batch Active Learning in Gaussian Process regression models. The proposed approach employs the predictive covariance matrix for selection of data batches to exploit full correlation of…

Machine Learning · Computer Science 2024-08-06 Hon Sum Alec Yu , Christoph Zimmer , Duy Nguyen-Tuong

In complex missions such as search and rescue,robots must make intelligent decisions in unknown environments, relying on their ability to perceive and understand their surroundings. High-quality and real-time reconstruction enhances…

Robotics · Computer Science 2024-10-10 Zijun Xu , Rui Jin , Ke Wu , Yi Zhao , Zhiwei Zhang , Jieru Zhao , Fei Gao , Zhongxue Gan , Wenchao Ding

Smoothed model checking based on Gaussian process classification provides a powerful approach for statistical model checking of parametric continuous time Markov chain models. The method constructs a model for the functional dependence of…

Machine Learning · Computer Science 2021-04-21 Paul Piho , Jane Hillston

Annotating data for supervised learning can be costly. When the annotation budget is limited, active learning can be used to select and annotate those observations that are likely to give the most gain in model performance. We propose an…

Machine Learning · Statistics 2024-08-19 Amanda Olmin , Jakob Lindqvist , Lennart Svensson , Fredrik Lindsten

Autonomous learning has been a promising direction in control and robotics for more than a decade since data-driven learning allows to reduce the amount of engineering knowledge, which is otherwise required. However, autonomous…

Machine Learning · Statistics 2017-10-12 Marc Peter Deisenroth , Dieter Fox , Carl Edward Rasmussen

Modern day engineering problems are ubiquitously characterized by sophisticated computer codes that map parameters or inputs to an underlying physical process. In other situations, experimental setups are used to model the physical process…

Machine Learning · Statistics 2021-07-02 Raphael Gautier , Piyush Pandita , Sayan Ghosh , Dimitri Mavris

Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to…

Computational Physics · Physics 2023-03-07 Yu Xie , Jonathan Vandermause , Senja Ramakers , Nakib H. Protik , Anders Johansson , Boris Kozinsky

We introduce a novel adaptive Gaussian Process Regression (GPR) methodology for efficient construction of surrogate models for Bayesian inverse problems with expensive forward model evaluations. An adaptive design strategy focuses on…

Numerical Analysis · Mathematics 2024-05-01 Paolo Villani , Jörg Unger , Martin Weiser

Running a reliability analysis on engineering problems involving complex numerical models can be computationally very expensive, requiring advanced simulation methods to reduce the overall numerical cost. Gaussian process based active…

Machine Learning · Statistics 2020-12-01 Morgane Menz , Sylvain Dubreuil , Jérôme Morio , Christian Gogu , Nathalie Bartoli , Marie Chiron

Rapid developments in advanced sensing and imaging have significantly enhanced information visibility, opening opportunities for predictive modeling of complex dynamic systems. However, sensing signals acquired from such complex systems are…

Machine Learning · Statistics 2025-05-02 Xizhuo Zhang , Bing Yao

Pareto Front (PF) modeling is essential in decision making problems across all domains such as economics, medicine or engineering. In Operation Research literature, this task has been addressed based on multi-objective optimization…

Machine Learning · Computer Science 2020-01-22 Zhengqi Gao , Jun Tao , Yangfeng Su , Dian Zhou , Xuan Zeng

A new type of nonstationary Gaussian process model is developed for approximating computationally expensive functions. The new model is a composite of two Gaussian processes, where the first one captures the smooth global trend and the…

Applications · Statistics 2013-01-14 Shan Ba , V. Roshan Joseph

Existing active strategies for training surrogate models yield accurate structural reliability estimates by aiming at design space regions in the vicinity of a specified limit state function. In many practical engineering applications,…

Machine Learning · Computer Science 2024-05-02 J. Moran A. , P. G. Morato , P. Rigo

Experimental exploration of high-cost systems with safety constraints, common in engineering applications, is a challenging endeavor. Data-driven models offer a promising solution, but acquiring the requisite data remains expensive and is…

Machine Learning · Computer Science 2025-04-17 Markus Lange-Hegermann , Christoph Zimmer

Active learning (AL) is a sequential learning scheme aiming to select the most informative data. AL reduces data consumption and avoids the cost of labeling large amounts of data. However, AL trains the model and solves an acquisition…

Machine Learning · Computer Science 2025-01-13 Cen-You Li , Marc Toussaint , Barbara Rakitsch , Christoph Zimmer

Gaussian process (GP) regression is a popular surrogate modeling tool for computer simulations in engineering and scientific domains. However, it often struggles with high computational costs and low prediction accuracy when the simulation…

Machine Learning · Computer Science 2025-02-25 Lulu Kang , Minshen Xu

Gaussian processes are the model of choice in Bayesian optimization and active learning. Yet, they are highly dependent on cleverly chosen hyperparameters to reach their full potential, and little effort is devoted to finding good…

Machine Learning · Computer Science 2024-02-16 Carl Hvarfner , Erik Hellsten , Frank Hutter , Luigi Nardi

We present a unified view of likelihood based Gaussian progress regression for simulation experiments exhibiting input-dependent noise. Replication plays an important role in that context, however previous methods leveraging replicates have…

Methodology · Statistics 2019-01-18 Mickael Binois , Robert B. Gramacy , Michael Ludkovski