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3D Gaussian splatting (3DGS) is a transformative technique with profound implications on novel view synthesis and real-time rendering. Given its importance, there have been many attempts to improve its performance. However, with the…
Many useful tasks in data science and machine learning applications can be written as simple variations of matrix multiplication. However, users have difficulty performing such tasks as existing matrix/vector libraries support only a…
Computational fluid dynamics and aerodynamics, which complement more expensive empirical approaches, are critical for developing aerospace vehicles. During the past three decades, computational aerodynamics capability has improved…
Software metrics capture information about software development processes and products. These metrics support decision-making, e.g., in team management or dependency selection. However, existing metrics tools measure only a snapshot of a…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
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…
Molecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce and predict dynamics in agreement with experiments is limited…
Numerical software are widely used in safety-critical systems such as aircrafts, satellites, car engines and so on, facilitating dynamics control of such systems in real time, it is therefore absolutely necessary to verify their…
The use of machine learning algorithms to predict behaviors of complex systems is booming. However, the key to an effective use of machine learning tools in multi-physics problems, including combustion, is to couple them to physical and…
Optimization of beamlines and lattices is a common problem in accelerator physics, which is usually solved with semi-analytical methods and numerical optimization routines. However, these are usually of the gradient-free or…
Prompt optimization has become crucial for enhancing the performance of large language models (LLMs) across a broad range of tasks. Although many research papers demonstrate its effectiveness, practical adoption is hindered because existing…
Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can…
The supercomputing platforms available for high performance computing based research evolve at a great rate. However, this rapid development of novel technologies requires constant adaptations and optimizations of the existing codes for…
For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force…
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest…
Optimizing programs to run efficiently on modern parallel hardware is hard but crucial for many applications. The predominantly used imperative languages - like C or OpenCL - force the programmer to intertwine the code describing…
Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…
Profile Guided Optimization (PGO) uses runtime profiling to direct compiler optimization decisions, effectively combining static analysis with actual execution behavior to enhance performance. Runtime profiles, collected through…
One of the more complex tasks for researchers using HPC systems is performance monitoring and tuning of their applications. Developing a practice of continuous performance improvement, both for speed-up and efficient use of resources is…
Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experiments and to test and develop theories. A major limiting…