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Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
Grain growth simulation is crucial for predicting metallic material microstructure evolution during annealing and resulting final mechanical properties, but traditional partial differential equation-based methods are computationally…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
Leveraging ML advancements to augment healthcare systems can improve patient outcomes. Yet, uninformed engineering decisions in early-stage research inadvertently hinder the feasibility of such solutions for high-throughput, on-device…
Cosmological field-level inference requires differentiable forward models that solve the challenging dynamics of gas and dark matter under hydrodynamics and gravity. We propose a hybrid approach where gravitational forces are computed using…
Kernel-based schemes are state-of-the-art techniques for learning by data. In this work we extend some ideas about kernel-based greedy algorithms to exponential-polynomial splines, whose main drawback consists in possible overfitting and…
Reconstructing astrophysical and cosmological fields from observations is challenging. It requires accounting for non-linear transformations, mixing of spatial structure, and noise. In contrast, forward simulators that map fields to…
The simulation of the time-dependent evolution of the resonant tunneling diode is done by a multiscale algorithm exploiting the existence of resonant states. After revisiting and improving the algorithm developed in [N. Ben Abdallah, O.…
This dissertation presents the design, implementation and evaluation of GPU-accelerated simulation frameworks for Evolutionary Spatial Cyclic Games (ESCGs), a class of agent-based models used to study ecological and evolutionary dynamics.…
We develop a set of machine-learning based cosmological emulators, to obtain fast model predictions for the $C(\ell)$ angular power spectrum coefficients characterising tomographic observations of galaxy clustering and weak gravitational…
Dynamical aspects of cosmological model in an extended gravity theory have been investigated in the present work. We have adopted a simplified approach to obtain cosmic features, which in fact requires more involved calculations. A…
To fully take advantage of the data provided by large-scale structure surveys, we need to quantify the potential impact of baryonic effects, such as feedback from active galactic nuclei (AGN) and star formation, on cosmological observables.…
Simulation speed matters for neuroscientific research: this includes not only how quickly the simulated model time of a large-scale spiking neuronal network progresses, but also how long it takes to instantiate the network model in computer…
The orbital propagation of large sets of initial conditions under high accuracy requirements is currently a bottleneck in the development of space missions, e.g. for planetary protection compliance analyses. The proposed approach can…
Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
Branch-and-Bound (B&B) algorithms are time intensive tree-based exploration methods for solving to optimality combinatorial optimization problems. In this paper, we investigate the use of GPU computing as a major complementary way to speed…
Data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. Among them, graph neural networks (GNNs) that operate on mesh-based data are desirable because they possess inductive biases that promote…
The objective of this study is to address the difficulty of simplifying the geometric model in which a differential problem is formulated, also called defeaturing, while simultaneously ensuring that the accuracy of the solution is…
Due to a hard dependency between time steps, large-scale simulations of gas using the Direct Simulation Monte Carlo (DSMC) method proceed at the pace of the slowest processor. Scalability is therefore achievable only by ensuring that the…