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The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to…

Statistical Mechanics · Physics 2014-08-29 Omar Valsson , Michele Parrinello

Surrogate neural network-based models have been lately trained and used in a variety of science and engineering applications where the number of evaluations of a target function is limited by execution time. In cell phone camera systems,…

Computational Engineering, Finance, and Science · Computer Science 2022-06-29 Shantanu Shahane , Erman Guleryuz , Diab W Abueidda , Allen Lee , Joe Liu , Xin Yu , Raymond Chiu , Seid Koric , Narayana R Aluru , Placid M Ferreira

In a previous work [L.Delle Site, J.Phys.A 40, 2787 (2007)] the derivation of an analytic expression for the kinetic functional of a many-body electron system has been proposed. Though analytical, the formula is still non local…

Quantum Physics · Physics 2009-11-13 Luca M. Ghiringhelli , Luigi Delle Site

We develop an approach for active semantic perception which refers to using the semantics of the scene for tasks such as exploration. We build a compact, hierarchical multi-layer scene graph that can represent large, complex indoor…

Robotics · Computer Science 2025-10-08 Huayi Tang , Pratik Chaudhari

Leveraging the coherent exploration of Hamiltonian flow, Hamiltonian Monte Carlo produces computationally efficient Monte Carlo estimators, even with respect to complex and high-dimensional target distributions. When confronted with…

Methodology · Statistics 2015-02-06 M. J. Betancourt

Physical based simulations can be very time and computationally demanding tasks. One way of accelerating these processes is by making use of data-driven surrogate models that learn from existing simulations. Ensembling methods are…

Machine Learning · Computer Science 2023-12-22 Anthony Kalaydjian , Anton Balykov , Alexi Semiz , Adrien Chan-Hon-Tong

Stochastic sampling techniques are ubiquitous in real-time rendering, where performance constraints force the use of low sample counts, leading to noisy intermediate results. To remove this noise, the post-processing step of temporal and…

Graphics · Computer Science 2023-10-25 William Donnelly , Alan Wolfe , Judith Bütepage , Jon Valdés

Active testing enables label-efficient evaluation of predictive models through careful data acquisition, but it can pose a significant computational cost. We identify cost-saving measures that enable active testing to be scaled up to large…

Machine Learning · Computer Science 2025-11-26 Gabrielle Berrada , Jannik Kossen , Freddie Bickford Smith , Muhammed Razzak , Yarin Gal , Tom Rainforth

Complex computer codes are widely used in science to model physical systems. Sensitivity analysis aims to measure the contributions of the inputs on the code output variability. An efficient tool to perform such analysis are the…

Statistics Theory · Mathematics 2013-10-15 Gaëlle Chastaing , Loic Le Gratiet

Randomized smoothing has emerged as a potent certifiable defense against adversarial attacks by employing smoothing noises from specific distributions to ensure the robustness of a smoothed classifier. However, the utilization of Monte…

Machine Learning · Computer Science 2025-04-01 Devansh Bhardwaj , Kshitiz Kaushik , Sarthak Gupta

The estimation of unknown values of parameters (or hidden variables, control variables) that characterise a physical system often relies on the comparison of measured data with synthetic data produced by some numerical simulator of the…

Machine Learning · Computer Science 2019-01-28 Xi Chen , Mike Hobson

Multi-fidelity methods leverage low-cost surrogate models to speed up computations and make occasional recourse to expensive high-fidelity models to establish accuracy guarantees. Because surrogate and high-fidelity models are used…

Numerical Analysis · Mathematics 2021-09-14 Terrence Alsup , Benjamin Peherstorfer

To date, the analysis of high-dimensional, computationally expensive engineering models remains a difficult challenge in risk and reliability engineering. We use a combination of dimensionality reduction and surrogate modelling termed…

Computation · Statistics 2022-06-20 Max Ehre , Iason Papaioannou , Bruno Sudret , Daniel Straub

This paper presents a tool for addressing a key component in many algorithms for planning robot trajectories under uncertainty: evaluation of the safety of a robot whose actions are governed by a closed-loop feedback policy near a nominal…

Robotics · Computer Science 2017-06-05 Edward Schmerling , Marco Pavone

Sensitivity analyses of simulation ensembles determine how simulation parameters influence the simulation's outcome. Commonly, one global numerical sensitivity value is computed per simulation parameter. However, when considering 3D spatial…

Human-Computer Interaction · Computer Science 2024-08-08 Marina Evers , Simon Leistikow , Hennes Rave , Lars Linsen

Surrogate models for computational simulations are input-output approximations that allow computationally intensive analyses, such as uncertainty propagation and inference, to be performed efficiently. When a simulation output does not…

Computational Engineering, Finance, and Science · Computer Science 2014-08-05 Alex A. Gorodetsky , Youssef M. Marzouk

Monte Carlo sampling of any system may be analyzed in terms of an associated glass model -- a variant of the Random Energy Model -- with, whenever there is a sign problem, complex fields. This model has three types of phases (liquid, frozen…

Statistical Mechanics · Physics 2011-01-17 Gustavo During , Jorge Kurchan

We propose Active Surrogate Estimators (ASEs), a new method for label-efficient model evaluation. Evaluating model performance is a challenging and important problem when labels are expensive. ASEs address this active testing problem using…

Machine Learning · Computer Science 2022-10-20 Jannik Kossen , Sebastian Farquhar , Yarin Gal , Tom Rainforth

Conventional sub-Nyquist sampling methods for analog signals exploit prior information about the spectral support. In this paper, we consider the challenging problem of blind sub-Nyquist sampling of multiband signals, whose unknown…

Information Theory · Computer Science 2015-05-13 Moshe Mishali , Yonina C. Eldar

Critical slowing down and topological freezing severely hinder Monte Carlo sampling of lattice field theories as the continuum limit is approached. Recently, significant progress has been made in applying a class of generative machine…

High Energy Physics - Lattice · Physics 2024-01-25 Gurtej Kanwar
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