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We introduce MOSAIC, a Python program for machine learning models. Our framework is developed with in mind accelerating machine learning studies through making implementing and testing arbitrary network architectures and data sets simpler,…
The recent advancements of the automotive sector demand robust co-simulation methodologies that enable early validation and seamless integration across hardware and software domains. However, the lack of standardized interfaces and the…
Biological systems are governed by coupled interactions between intracellular metabolism and bioreactor operation that span multiple time scales. Constraint-based metabolic models are widely used to describe intracellular metabolism, but…
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…
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an extended phase space. Standard PIMD simulations are…
Many interesting phenomena are characterized by the complex interaction of different physical processes, each often best modeled numerically via a specific approach. In this paper, we present the design and implementation of an…
Large-scale HPC simulations of plasma dynamics in fusion devices require efficient parallel I/O to avoid slowing down the simulation and to enable the post-processing of critical information. Such complex simulations lacking parallel I/O…
Multimodal image alignment is the process of finding spatial correspondences between images formed by different imaging techniques or under different conditions, to facilitate heterogeneous data fusion and correlative analysis. The…
The rise of Large Language Models (LLMs) has enabled the development of specialized AI agents with domain-specific reasoning and interaction capabilities, particularly in healthcare. While recent frameworks simulate medical decision-making,…
MDMP is a new parallel programming approach that aims to provide users with an easy way to add parallelism to programs, optimise the message passing costs of traditional scientific simulation algorithms, and enable existing MPI-based…
Industrial computing devices, in particular cyber-physical, real-time and safety-critical systems, focus on reacting to external events and the need to cooperate with other devices to create a functional system. They are often implemented…
Designing a scientific software stack to meet the needs of the next-generation of mesh-based simulation demands, not only scalable and efficient mesh and data management on a wide range of platforms, but also an abstraction layer that makes…
Multiple clustering aims at discovering diverse ways of organizing data into clusters. Despite the progress made, it's still a challenge for users to analyze and understand the distinctive structure of each output clustering. To ease this…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
In this paper, we present MASTISK (MAchine-learning and Synaptic-plasticity Technology Integrated Simulation frameworK). MASTISK is an open-source versatile and flexible tool developed in MATLAB for design exploration of dedicated…
The fragmented landscape of quantum computer benchmarks, characterized by system-specific tools and inconsistent evaluation methodologies, hinders reliable cross-platform performance assessment. We introduce Metriq, an open-source…
The high arithmetic performance and intrinsic parallelism of recent graphical processing units (GPUs) can offer a technological edge for molecular dynamics simulations. ACEMD is a production-class bio-molecular dynamics (MD) simulation…
In recent years, various computing-in-memory (CIM) processors have been presented, showing superior performance over traditional architectures. To unleash the potential of various CIM architectures, such as device precision, crossbar size,…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab…