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The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…
Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk…
The Reinforcement Learning (RL) paradigm has been an essential tool for automating robotic tasks. Despite the advances in RL, it is still not widely adopted in the industry due to the need for an expensive large amount of robot interaction…
Recent advancements in parallel simulation and successful robotic applications are spurring a resurgence in sampling-based model predictive control. To build on this progress, however, the robotics community needs common tooling for…
The use of random sampling in decision-making and control has become popular with the ease of access to graphic processing units that can generate and calculate multiple random trajectories for real-time robotic applications. In contrast to…
A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
Efficient sampling in biomolecular simulations is critical for accurately capturing the complex dynamical behaviors of biological systems. Adaptive sampling techniques aim to improve efficiency by focusing computational resources on the…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
This paper investigates distributed computing and cooperative control of connected and automated vehicles (CAVs) in ramp merging scenario under transportation cyber-physical system. Firstly, a centralized cooperative trajectory planning…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Virtualization technology allows currently any application run any application complex and expensive computational (the scientific applications are a good example) on heterogeneous distributed systems, which make regular use of Grid and…
This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can…
Understanding decision-making in clinical environments is of paramount importance if we are to bring the strengths of machine learning to ultimately improve patient outcomes. Several factors including the availability of public data, the…
Evaluating models fit to data with internal spatial structure requires specific cross-validation (CV) approaches, because randomly selecting assessment data may produce assessment sets that are not truly independent of data used to train…
Prototyping HPC systems with low-to-mid technology readiness level (TRL) systems is critical for providing feedback to hardware designers, the system software team (e.g., compiler developers), and early adopters from the scientific…
Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly could reduce the number of compounds for experimental…
This paper discusses our proposal and implementation of Distill, a domain-specific compilation tool based on LLVM to accelerate cognitive models. Cognitive models explain the process of cognitive function and offer a path to human-like…
As customized accelerator design has become increasingly popular to keep up with the demand for high performance computing, it poses challenges for modern simulator design to adapt to such a large variety of accelerators. Existing…
The safety of Automated Vehicles (AVs) must be assured before their release and deployment. The current approach to evaluation relies primarily on (i) testing AVs on public roads or (ii) track testing with scenarios defined in a test…