Related papers: msmJAX: Fast and Differentiable Electrostatics on …
We present the barycentric Lagrange dual tree traversal (BLDTT) fast summation method for particle interactions. The scheme replaces well-separated particle-particle interactions by adaptively chosen particle-cluster, cluster-particle, and…
In this paper we announce the public release of a massively-parallel, GPU-accelerated software, which is the first to combine both coarse-grained molecular dynamics and field-theoretical simulations in one simulation package. MATILDA.FT…
In recent years, dual-arm manipulation has become an area of strong interest in robotics, with end-to-end learning emerging as the predominant strategy for solving bimanual tasks. A critical limitation of such learning-based approaches,…
High fidelity scientific simulations modeling physical phenomena typically require solving large linear systems of equations which result from discretization of a partial differential equation (PDE) by some numerical method. This step often…
We present NeuralMag, a flexible and high-performance open-source Python library for micromagnetic simulations. NeuralMag leverages modern machine learning frameworks, such as PyTorch and JAX, to perform efficient tensor operations on…
This monograph presents the design, implementation, and evaluation of Pyroclast, a modular high-performance Python framework for large-scale geodynamic simulations. Pyroclast addresses limitations of legacy geodynamics solvers, often…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
In this paper, we consider numerical simulations of the nonlocal optical response of metallic nanostructure arrays inside a dielectric host, which is of particular interest to the nanoplasmonics community due to many unusual properties and…
Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
As large language models (LLMs) grow in size and deployment scale, quantization has become an essential technique for reducing memory footprint and improving inference efficiency. However, existing quantization toolkits often lack…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights with less computational cost than atomistic models, making…
A multilevel kernel-based interpolation method, suitable for moderately high-dimensional function interpolation problems, is proposed. The method, termed multilevel sparse kernel-based interpolation (MLSKI, for short), uses both level-wise…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Accurate and efficient thermal dynamics models of permanent magnet synchronous motors are vital to efficient thermal management strategies. Physics-informed methods combine model-based and data-driven methods, offering greater flexibility…
A concise and highly performant branchless formulation of a Joseph-type interpolating ray-casting algorithm for the computation of X-ray projections is presented. It efficiently utilizes the hardware resources of modern graphics processing…
Modern supercomputers allow the simulation of complex phenomena with increased accuracy. Eventually, this requires finer geometric discretizations with larger numbers of mesh elements. In this context, and extrapolating to the Exascale…