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Continuous control tasks often involve high-dimensional, dynamic, and non-linear environments. State-of-the-art performance in these tasks is achieved through complex closed-box policies that are effective, but suffer from an inherent…
The purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…
Machine learning (ML) provides a broad spectrum of tools and architectures that enable the transformation of data from simulations and experiments into useful and explainable science, thereby augmenting domain knowledge. Furthermore,…
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
The electrical and electronic engineering has used parallel programming to solve its large scale complex problems for performance reasons. However, as parallel programming requires a non-trivial distribution of tasks and data, developers…
Turning the current experimental plasma accelerator state-of-the-art from a promising technology into mainstream scientific tools depends critically on high-performance, high-fidelity modeling of complex processes that develop over a wide…
Membrane systems are a biologically-inspired computational model based on the structure of biological cells and the way chemicals interact and traverse their membranes. Although their dynamics are described by rules, encoding membrane…
The proliferation of sophisticated image editing tools and generative artificial intelligence models has made verifying the authenticity of digital images increasingly challenging, with important implications for journalism, forensic…
This report describes the research, design and implementation work carried out in building the CLARE system at SRI International, Cambridge, England. CLARE was designed as a natural language processing system with facilities for reasoning…
Many medical imaging techniques utilize fitting approaches for quantitative parameter estimation and analysis. Common examples are pharmacokinetic modeling in DCE MRI/CT, ADC calculations and IVIM modeling in diffusion-weighted MRI and…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
Scientific simulation leveraging high-performance computing (HPC) systems is crucial for modeling complex systems and phenomena in fields such as astrophysics, climate science, and fluid dynamics, generating massive datasets that often…
Plasma simulations are among the most computationally demanding scientific workloads, combining high-dimensional kinetic evolution, particle-mesh coupling, field solves, and data-intensive communication. As general-purpose processor scaling…
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…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…