Related papers: tinyMD: A Portable and Scalable Implementation for…
The Lattice Boltzmann Method (LBM) is a computational technique of Computational Fluid Dynamics (CFD) that has gained popularity due to its high parallelism and ability to handle complex geometries with minimal effort. Although LBM…
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…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
The design of low-power wearables for the biomedical domain has received a lot of attention in recent decades, as technological advances in chip manufacturing have allowed real-time monitoring of patients using low-complexity ML within the…
Since the advent of parallel algorithms in the C++17 Standard Template Library (STL), the STL has become a viable framework for creating performance-portable applications. Given multiple existing implementations of the parallel algorithms,…
Extreme edge devices or Internet-of-thing nodes require both ultra-low power always-on processing as well as the ability to do on-demand sampling and processing. Moreover, support for IoT applications like voice recognition, machine…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…
The two main thrusts of computational science are more accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g.…
Deploying Multi-Modal Large Language Models (MLLMs) in healthcare is hindered by their high computational demands and significant memory requirements, which are particularly challenging for resource-constrained devices like the Nvidia…
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales,…
This article introduces a benchmark application for seismic modeling using finite difference method, which is namedMiniMod, a mini application for seismic modeling. The purpose is to provide a benchmark suite that is, on one hand easy to…
Multimodal large language models (MLLMs) have demonstrated impressive performance in vision-language tasks across a broad spectrum of domains. However, the large model scale and associated high computational costs pose significant…
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…
We present the TinyLLaVA framework that provides a unified perspective in designing and analyzing the small-scale Large Multimodal Models (LMMs). We empirically study the effects of different vision encoders, connection modules, language…
RUMD is a general purpose, high-performance molecular dynamics (MD) simulation package running on graphical processing units (GPU's). RUMD addresses the challenge of utilizing the many-core nature of modern GPU hardware when simulating…
Micro-macro models provide a powerful tool to study the relationship between microscale mechanisms and emergent macroscopic behavior. However, the detailed microscopic modeling may require tracking and evolving a high-dimensional…
PiNNAcLe is an implementation of our adaptive learn-on-the-fly algorithm for running machine-learning potential (MLP)-based molecular dynamics (MD) simulations -- an emerging approach to simulate the large-scale and long-time dynamics of…
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…
Super-TinyML aims to optimize machine learning models for deployment on ultra-low-power application domains such as wearable technologies and implants. Such domains also require conformality, flexibility, and non-toxicity which traditional…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…