相关论文: The MRChem multiresolution analysis code for molec…
Cryo-electron microscopy (cryo-EM), the subject of the 2017 Nobel Prize in Chemistry, is a technology for determining the 3-D structure of macromolecules from many noisy 2-D projections of instances of these macromolecules, whose…
We present an easily accessible, object oriented code (written exclusively in Matlab) for adaptive finite element simulations in 2D. It features various refinement routines for triangular meshes as well as fully vectorized FEM ansatz spaces…
Meshless methods are commonly used to determine numerical solutions to partial differential equations (PDEs) for problems involving free surfaces and/or complex geometries, approximating spatial derivatives at collocation points via local…
Orthogonal frequency division multiplexing (OFDM) is a widely adopted wireless communication technique but is sensitive to the carrier frequency offset (CFO). For high-mobility environments, severe Doppler shifts cause the CFO to extend…
Generic matrix multiplication (GEMM) and one-dimensional convolution/cross-correlation (CONV) kernels often constitute the bulk of the compute- and memory-intensive processing within image/audio recognition and matching systems. We propose…
This manuscript presents the formulation, implementation, calibration and application of a multiscale reduced-order model to simulate a titanium panel structure subjected to thermo-mechanical loading associated with high-speed flight. The…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
Microelectromechanical systems (MEMS) can offer a competitive alternative for conventional technology in electrical precision measurements. This article summarises recent work in development of MEMS solutions for electrical metrology.…
Memory performance is often the main bottleneck in modern computing systems. In recent years, researchers have attempted to scale the memory wall by leveraging new technology such as CXL, HBM, and in- and near-memory processing. Developers…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…
The family of Multiscale Hybrid-Mixed (MHM) finite element methods has received considerable attention from the mathematics and engineering community in the last few years. The MHM methods allow solving highly heterogeneous problems on…
We present a novel implementation for the quadratic maximum likelihood (QML) power spectrum estimator for multiple correlated scalar fields on the sphere. Our estimator supports arbitrary binning in redshift and multipoles $\ell$ and…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
An adaptive multi grid approach to simulating the formation of structure from collisionless dark matter is described. MLAPM (Multi-Level Adaptive Particle Mesh) is one of the most efficient serial codes available on the cosmological…
Electrocardiograms (ECG), which record the electrophysiological activity of the heart, have become a crucial tool for diagnosing these diseases. In recent years, the application of deep learning techniques has significantly improved the…
The weighted-Hamming metric generalizes the Hamming metric by assigning different weights to blocks of coordinates. It is well-suited for applications such as coding over independent parallel channels, each of which has a different level of…
This paper investigates the robustness and optimality of the multi-kernel correntropy (MKC) on linear regression. We first derive an upper error bound for a scalar regression problem in the presence of arbitrarily large outliers and reveal…
General Matrix Multiplication (GEMM) is a critical operation underpinning a wide range of applications in high-performance computing (HPC) and artificial intelligence (AI). The emergence of hardware optimized for low-precision arithmetic…
Image Coding for Machines (ICM) focuses on optimizing image compression for AI-driven analysis rather than human perception. Existing ICM frameworks often rely on separate codecs for specific tasks, leading to significant storage…