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Existing resource-adaptive LoRA federated fine-tuning methods enable clients to fine-tune models using compressed versions of global LoRA matrices, in order to accommodate various compute resources across clients. This compression…
Scanning Probe Microscopy (SPM) techniques have shown great potential in fabricating nanoscale structures endowed with exotic quantum properties achieved through various manipulations of atoms and molecules. However, precise control…
The coordination of multiple autonomous agents in high-speed, competitive environments represents a significant engineering challenge. This paper presents CRUISE (Curriculum-Based Iterative Self-Play for Scalable Multi-Drone Racing), a…
Plasma processing using a mixture of noble gas and oxygen is a technique that is currently being used to reduce field emission and multipacting in accelerating cavities. Plasma is created inside the cavity when the gas mixture is exposed to…
Biological regulatory networks depend upon chemical interactions to process information. Engineering such molecular computing systems is a major challenge for synthetic biology and related fields. The chemical reaction network (CRN) model…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
Scientists and engineers often create accurate, trustworthy, computational simulation schemes - but all too often these are too computationally expensive to execute over the time or spatial domain of interest. The equation-free approach is…
ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
Writing high performance solvers for engineering applications is a delicate task. These codes are often developed on an application to application basis, highly optimized to solve a certain problem. Here, we present our work on developing a…
The genome-scale metabolic model with protein constraint (PC-model) has been increasingly popular for microbial metabolic simulations. We present PROSO Toolbox, a unified and simple-to-use PC-model toolbox that takes any high-quality…
Thermal plasma properties play a critical role in plasma simulations and plasma-related applications. However, their strong nonlinear dependence on temperature, pressure, and gas composition makes accurate and efficient evaluation…
This paper presents a recently developed particle simulation code package PIFE-PIC, which is a novel three-dimensional (3-D) Parallel Immersed-Finite-Element (IFE) Particle-in-Cell (PIC) simulation model for particle simulations of…
Mixture-of-Experts (MoE) has recently emerged as the mainstream architecture for efficiently scaling large language models while maintaining near-constant computational cost. Expert parallelism distributes parameters by partitioning experts…
Replica Exchange (RE) simulations have emerged as an important algorithmic tool for the molecular sciences. RE simulations involve the concurrent execution of independent simulations which infrequently interact and exchange information. The…
Due to its flexible architecture, FPGAs support unique, deep hardware pipeline implementations for accelerating HPC applications. However, these devices are quite new in the HPC space, and thus, have been scarcely explored outside some…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…
Cooperative vehicle platooning applications increasingly demand realistic simulation tools to ease their validation and to bridge the gap between development and real-world deployment. However, their complexity and cost often hinder its…