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Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

Chemical Physics · Physics 2018-02-13 Joao Marcelo Lamim Ribeiro , Pablo Bravo Collado , Yihang Wang , Pratyush Tiwary

The global optimization of a high-dimensional black-box function under black-box constraints is a pervasive task in machine learning, control, and engineering. These problems are challenging since the feasible set is typically non-convex…

Machine Learning · Computer Science 2021-03-02 David Eriksson , Matthias Poloczek

Bayesian optimisation (BO) algorithms have shown remarkable success in applications involving expensive black-box functions. Traditionally BO has been set as a sequential decision-making process which estimates the utility of query points…

Machine Learning · Computer Science 2022-10-25 Rafael Oliveira , Louis Tiao , Fabio Ramos

Understanding how laser light scatters from realistic mirror surfaces is crucial for the design, com- missioning and operation of precision interferometers, such as the current and next generation of gravitational-wave detectors. Numerical…

Optics · Physics 2016-01-20 Daniel Brown , Rory Smith , Andreas Freise

Experiments in engineering are typically conducted in controlled environments where parameters can be set to any desired value. This assumes that the same applies in a real-world setting -- an assumption that is often incorrect as many…

Machine Learning · Computer Science 2025-11-18 Mike Diessner , Kevin J. Wilson , Richard D. Whalley

This paper analyzes DONE, an online optimization algorithm that iteratively minimizes an unknown function based on costly and noisy measurements. The algorithm maintains a surrogate of the unknown function in the form of a random Fourier…

Machine Learning · Computer Science 2016-09-30 Laurens Bliek , Hans R. G. W. Verstraete , Michel Verhaegen , Sander Wahls

Rotating Synthetic Aperture Radar (ROSAR) can generate a 360$^\circ$ image of its surrounding environment using the collected data from a single moving track. Due to its non-linear track, the Back-Projection Algorithm (BPA) is commonly used…

Signal Processing · Electrical Eng. & Systems 2023-09-18 Wei Zhao , Cai Wen , Quan Yuan , Rong Zheng

The use of Bayesian adaptive designs for randomised controlled trials has been hindered by the lack of software readily available to statisticians. We have developed a new software package (Bayesian Adaptive Trials Simulator Software -…

In robotics, simulation has the potential to reduce design time and costs, and lead to a more robust engineered solution and a safer development process. However, the use of simulators is predicated on the availability of good models. This…

Robotics · Computer Science 2023-05-12 Huzaifa Mustafa Unjhawala , Ruochun Zhang , Wei Hu , Jinlong Wu , Radu Serban , Dan Negrut

Multi-objective Bayesian optimization (MOBO) struggles with sparse (non-space-filling), scarce (limited observations) datasets affected by experimental uncertainty, where identical inputs can yield varying outputs. These challenges are…

Machine Learning · Computer Science 2025-08-25 Maryam Ghasemzadeh , Anton van Beek

Uncertainty quantification for image data is dominated by complex deep learning methods, yet the field lacks an interpretable, mathematically grounded baseline. We propose Bayesian scattering to fill this gap, serving as a first-step…

Machine Learning · Computer Science 2026-03-24 Bernardo Fichera , Zarko Ivkovic , Kjell Jorner , Philipp Hennig , Viacheslav Borovitskiy

The optimal selection of experimental conditions is essential to maximizing the value of data for inference and prediction, particularly in situations where experiments are time-consuming and expensive to conduct. We propose a general…

Machine Learning · Statistics 2012-12-04 Xun Huan , Youssef M. Marzouk

The ROOT based Offline and Online Analysis (ROAn) framework was developed to perform data analysis on data from Depleted P-channel Field Effect Transistor (DePFET) detectors, a type of active pixel sensors developed at the MPI…

Data Analysis, Statistics and Probability · Physics 2013-10-21 Thomas Lauf , Robert Andritschke

Parameter calibration is essential for reducing uncertainty and improving predictive fidelity in physics-based models, yet it is often limited by the high computational cost of model evaluations. Bayesian calibration methods provide a…

Methodology · Statistics 2026-01-21 Maike F. Holthuijzen , Atlanta Chakraborty , Elizabeth Krath , Tommie Catanach

In this paper, we investigate tensor based nonintrusive reduced-order models (ROMs) for parametric cross-diffusion equations. The full-order model (FOM) consists of ordinary differential equations (ODEs) in matrix or tensor form resulting…

Numerical Analysis · Mathematics 2022-08-01 Bulent Karasozen , Murat Uzunca , Gulden Mulayim

The Reduced Basis (RB) method is a well established method for the model order reduction of problems formulated as parametrized partial differential equations. One crucial requirement for the application of RB schemes is the availability of…

Numerical Analysis · Mathematics 2016-11-25 Andreas Buhr , Christian Engwer , Mario Ohlberger , Stephan Rave

The use of deep learning has become increasingly popular in reduced-order models (ROMs) to obtain low-dimensional representations of full-order models. Convolutional autoencoders (CAEs) are often used to this end as they are adept at…

End-to-end optimization, which simultaneously optimizes optics and algorithms, has emerged as a powerful data-driven method for computational imaging system design. This method achieves joint optimization through backpropagation by…

Computer Vision and Pattern Recognition · Computer Science 2025-08-08 Chi-Jui Ho , Yash Belhe , Steve Rotenberg , Ravi Ramamoorthi , Tzu-Mao Li , Nicholas Antipa

The exploration of complex physical or technological processes usually requires exploiting available information from different sources: (i) physical laws often represented as a family of parameter dependent partial differential equations…

Numerical Analysis · Mathematics 2020-02-04 Albert Cohen , Wolfgang Dahmen , Ron DeVore

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment.…

Machine Learning · Computer Science 2023-09-15 Mohamed Aziz Bhouri , Michael Joly , Robert Yu , Soumalya Sarkar , Paris Perdikaris