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Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular…

Biomolecules · Quantitative Biology 2025-09-17 Allan dos Santos Costa , Manvitha Ponnapati , Dana Rubin , Tess Smidt , Joseph Jacobson

Given their increasing size and complexity, the need for efficient execution of deep neural networks has become increasingly pressing in the design of heterogeneous High-Performance Computing (HPC) and edge platforms, leading to a wide…

Numerical simulators are essential tools in the study of natural fluid-systems, but their performance often limits application in practice. Recent machine-learning approaches have demonstrated their ability to accelerate spatio-temporal…

Fluid Dynamics · Physics 2022-05-06 Mario Lino , Stathi Fotiadis , Anil A. Bharath , Chris Cantwell

Simulation of turbulent flows at high Reynolds number is a computationally challenging task relevant to a large number of engineering and scientific applications in diverse fields such as climate science, aerodynamics, and combustion.…

Computational Physics · Physics 2020-10-06 Jaideep Pathak , Mustafa Mustafa , Karthik Kashinath , Emmanuel Motheau , Thorsten Kurth , Marcus Day

The increasingly wide use of deep machine learning techniques in computational mechanics has significantly accelerated simulations of problems that were considered unapproachable just a few years ago. However, in critical applications such…

Machine Learning · Computer Science 2026-04-01 David Gonzalez , Alba Muixi , Beatriz Moya , Elias Cueto

Classification of the extent of damage suffered by a building in a seismic event is crucial from the safety perspective and repairing work. In this study, authors have proposed a CNN based autonomous damage detection model. Over 1200 images…

Computer Vision and Pattern Recognition · Computer Science 2019-07-19 Dhananjay Nahata , Harish Kumar Mulchandani , Suraj Bansal , G Muthukumar

Earthquake ground motions and the related damage can be significantly impacted by near-surface soils. Accurate predictions of seismic hazard require depth-continuous models of soil stiffness, commonly described in terms of shear-wave…

Geophysics · Physics 2025-10-02 Morgan D. Sanger , Brett W. Maurer

Traditionally, neural networks have been employed to learn the mapping between finite-dimensional Euclidean spaces. However, recent research has opened up new horizons, focusing on the utilization of deep neural networks to learn operators…

Machine Learning · Computer Science 2025-02-18 Somdatta Goswami , Dimitris G. Giovanis , Bowei Li , Seymour M. J. Spence , Michael D. Shields

Large-scale earthquake sequence simulations using the boundary element method (BEM) incur extreme computational costs through multiplying a dense matrix with a slip rate vector. Hierarchical matrices (H-matrices) have often been used to…

Computational Physics · Physics 2022-10-26 So Ozawa , Akihiro Ida , Tetsuya Hoshino , Ryosuke Ando

The successful prediction of earthquakes is one of the holy grails in Earth Sciences. Traditional predictions use statistical information on recurrence intervals, but those predictions are not accurate enough. In a recent paper, a machine…

Geophysics · Physics 2020-11-16 Silke van Klaveren , Ivan Vasconcelos , Andre Niemeijer

In this paper, we are interested in the acceleration of numerical simulations. We focus on a hypersonic planetary reentry problem whose simulation involves coupling fluid dynamics and chemical reactions. Simulating chemical reactions takes…

Machine Learning · Statistics 2022-10-03 Paul Novello , Gaël Poëtte , David Lugato , Simon Peluchon , Pietro Marco Congedo

Direct numerical simulation of hierarchical materials via homogenization-based concurrent multiscale models poses critical challenges for 3D large scale engineering applications, as the computation of highly nonlinear and path-dependent…

Computational Engineering, Finance, and Science · Computer Science 2022-12-29 Shiguang Deng

Reliable earthquake detection and seismic phase classification is often challenging especially in the circumstances of low magnitude events or poor signal-to-noise ratio. With improved seismometers and better global coverage, a sharp…

Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottlenecks with respect to the amount of training data, the size and…

Machine Learning · Computer Science 2021-12-08 Nathan C. Frey , Siddharth Samsi , Joseph McDonald , Lin Li , Connor W. Coley , Vijay Gadepally

In many mechanistic medical, biological, physical and engineered spatiotemporal dynamic models the numerical solution of partial differential equations (PDEs) can make simulations impractically slow. Biological models require the…

Soft Condensed Matter · Physics 2021-02-11 J. Quetzalcóatl Toledo-Marín , Geoffrey Fox , James P. Sluka , James A. Glazier

We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…

Chemical Physics · Physics 2024-09-24 Ethan P. Shapera , Cheng-Wei Lee

Natural disasters can have catastrophic impacts on the functionality of infrastructure systems and cause severe physical and socio-economic losses. Given budget constraints, it is crucial to optimize decisions regarding mitigation,…

Computational Engineering, Finance, and Science · Computer Science 2018-06-11 Mohammad Amin Nabian , Hadi Meidani

Discrete-time modeling of acoustic, mechanical and electrical systems is a prominent topic in the musical signal processing literature. Such models are mostly derived by discretizing a mathematical model, given in terms of ordinary or…

Particle-mesh simulations trade small-scale accuracy for speed compared to traditional, computationally expensive N-body codes in cosmological simulations. In this work, we show how a data-driven model could be used to learn an effective…

Cosmology and Nongalactic Astrophysics · Physics 2023-12-01 Nicolas Payot , Pablo Lemos , Laurence Perreault-Levasseur , Carolina Cuesta-Lazaro , Chirag Modi , Yashar Hezaveh

Seismic wave propagation forms the basis for most aspects of seismological research, yet solving the wave equation is a major computational burden that inhibits the progress of research. This is exacerbated by the fact that new simulations…