Related papers: MiMiC: A High-Performance Framework for Multiscale…
Model Predictive Control (MPC) is a powerful and flexible design tool of high-performance controllers for physical systems in the presence of input and output constraints. A challenge for the practitioner applying MPC is the need of tuning…
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…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Parallel jobs are different from sequential jobs and require a different type of process management. We present here a process management system for parallel programs such as those written using MPI. A primary goal of the system, which we…
As quantum systems scale, Multiprogramming Quantum Computing (MPQC) becomes essential to improve device utilization and throughput. However, current MPQC pipelines rely on expensive online compilation to co-optimize concurrently running…
Multimodal semantic communication has gained widespread attention due to its ability to enhance downstream task performance. A key challenge in such systems is the effective fusion of features from different modalities, which requires the…
Existing works based on molecular knowledge neglect the 3D geometric structure of molecules and fail to learn the high-dimensional information of medications, leading to structural confusion. Additionally, it does not extract key…
A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
The advent of edge intelligence and escalating concerns for data privacy protection have sparked a surge of interest in device-cloud collaborative computing. Large-scale device deployments to validate prototype solutions are often…
Simulation has become the evaluation method of choice for many areas of distributing computing research. However, most existing simulation packages have several limitations on the size and complexity of the system being modeled. Fine…
The MIMIC-IV dataset is a large, publicly available electronic health record (EHR) resource widely used for clinical machine learning research. It comprises multiple modalities, including structured data, clinical notes, waveforms, and…
In this article we present PARSIR (PARallel SImulation Runner), a package that enables the effective exploitation of shared-memory multi-processor machines for running discrete event simulation models. PARSIR is a compile/run-time…
The rapid progress of Large Multimodal Models (LMMs) and cloud-based AI agents is transforming human-AI collaboration into bidirectional, multimodal interaction. However, existing codecs remain optimized for unimodal, one-way communication,…
MuSim is a new user-friendly program designed to interface to many different particle simulation codes, regardless of their data formats or geometry descriptions. It presents the user with a compelling graphical user interface that includes…
M2C (Multiphysics Modeling and Computation) is an open-source software for simulating multi-material fluid flows and fluid-structure interactions under extreme conditions, such as high pressures, high temperatures, shock waves, and large…
KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily…
The Cellular Potts Model (CPM) is a widely used simulation paradigm for systems of interacting cells that has been used to study scenarios ranging from plant development to morphogenesis, tumour growth and cell migration. Despite their wide…
Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across…
Processing-using-DRAM has been proposed for a limited set of basic operations (i.e., logic operations, addition). However, in order to enable full adoption of processing-using-DRAM, it is necessary to provide support for more complex…