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Recent advancements in Markov chain Monte Carlo (MCMC) sampling and surrogate modelling have significantly enhanced the feasibility of Bayesian analysis across engineering fields. However, the selection and integration of surrogate models…

Computational Physics · Physics 2024-11-22 Leon Riccius , Iuri B. C. M. Rocha , Joris Bierkens , Hanne Kekkonen , Frans P. van der Meer

Leveraging neural networks as surrogate models for turbulence simulation is a topic of growing interest. At the same time, embodying the inherent uncertainty of simulations in the predictions of surrogate models remains very challenging.…

Fluid Dynamics · Physics 2024-10-10 Qiang Liu , Nils Thuerey

Particulate Stokesian flows describe the hydrodynamics of rigid or deformable particles in Stokes flows. Due to highly nonlinear fluid-structure interaction dynamics, moving interfaces, and multiple scales, numerical simulations of such…

Computational Physics · Physics 2019-07-03 Gokberk Kabacaoglu , George Biros

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Machine Learning · Computer Science 2025-03-20 Shaan Pakala , Dawon Ahn , Evangelos Papalexakis

Generating intelligent robot behavior in contact-rich settings is a research problem where zeroth-order methods currently prevail. Developing methods that make use of first/second order information about rigid-body dynamics in the presence…

Robotics · Computer Science 2026-05-26 Onur Beker , Andreas René Geist , Anselm Paulus , Georg Martius

Accurate prediction of many-body dispersion (MBD) interactions is essential for understanding the van der Waals forces that govern the behavior of many complex molecular systems. However, the high computational cost of MBD calculations…

Machine Learning · Computer Science 2026-04-01 Zhaoxiang Shen , Raúl I. Sosa , Jakub Lengiewicz , Alexandre Tkatchenko , Stéphane P. A. Bordas

Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been…

Computational Physics · Physics 2018-12-05 Gregory Teichert , Krishna Garikipati

The performance of machine learning surrogates is critically dependent on data quality and quantity. This presents a major challenge, as high-fidelity (HF) data is often scarce and computationally expensive to acquire, while low-fidelity…

Machine Learning · Computer Science 2026-02-03 Jice Zeng , David Barajas-Solano , Hui Chen

The aerodynamic optimization process of cars requires multiple iterations between aerodynamicists and stylists. Response Surface Modeling and Reduced-Order Modeling are commonly used to eliminate the overhead due to Computational Fluid…

Computational Engineering, Finance, and Science · Computer Science 2022-05-26 Sam Jacob Jacob , Markus Mrosek , Carsten Othmer , Harald Köstler

State-of-the-art digital circuit design tools almost exclusively rely on pure and inertial delay for timing simulations. While these provide reasonable estimations at very low execution time in the average case, their ability to cover…

Other Computer Science · Computer Science 2021-07-20 Jürgen Maier

While complex simulations of physical systems have been widely used in engineering and scientific computing, lowering their often prohibitive computational requirements has only recently been tackled by deep learning approaches. In this…

Numerical Analysis · Mathematics 2023-10-26 Chuanbo Hua , Federico Berto , Michael Poli , Stefano Massaroli , Jinkyoo Park

Microfluidics have shown great promise in multiple applications, especially in biomedical diagnostics and separations. While the flow properties of these microfluidic devices can be solved by numerical methods such as computational fluid…

Fluid Dynamics · Physics 2021-05-12 Quang Tuyen Le , Pao-Hsiung Chiu , Chin Chun Ooi

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Biomolecules · Quantitative Biology 2024-09-27 Bowen Jing , Hannes Stärk , Tommi Jaakkola , Bonnie Berger

Reduced-order models, also known as proxy model or surrogate model, are approximate models that are less computational expensive as opposed to fully descriptive models. With the integration of machine learning, these models have garnered…

Machine Learning · Computer Science 2024-10-15 Jungang Chen , Eduardo Gildin , John Killough

The effectiveness of the machine learning methods for real-world tasks depends on the proper structure of the modeling pipeline. The proposed approach is aimed to automate the design of composite machine learning pipelines, which is…

Machine learning approaches to spatiotemporal physical systems have primarily focused on next-frame prediction, with the goal of learning an accurate emulator for the system's evolution in time. However, these emulators are computationally…

Machine Learning · Computer Science 2026-03-16 Helen Qu , Rudy Morel , Michael McCabe , Alberto Bietti , François Lanusse , Shirley Ho , Yann LeCun

Heat transfer simulations of the fused filament fabrication process are an important tool to predict bonding, residual stresses and strength of 3D printed parts. But in order to capture the significant thermal gradients that occur in the…

Computational Engineering, Finance, and Science · Computer Science 2023-05-08 Nathalie Ramos , Christoph Mittermeier , Josef Kiendl

This study presents a surrogate model designed to predict the Nusselt number distribution in an enclosed impinging jet arrays, where each jet function independently and where jets can be transformed from inlets to outlets, leading to a vast…

There is a high interest in accelerating multiscale models using data-driven surrogate modeling techniques. Creating a large training dataset encompassing all relevant load scenarios is essential for a good surrogate, yet the computational…

Numerical Analysis · Mathematics 2025-04-24 J. Storm , W. Sun , I. B. C. M. Rocha , F. P. van der Meer

Robots have been successfully deployed in both traditional and novel manufacturing processes. However, they are still difficult to program by non-experts, which limits their accessibility to a wider range of potential users. Programming…

Robotics · Computer Science 2024-05-24 M. Babcinschi , F. Cruz , N. Duarte , S. Santos , S. Alves , P. Neto