相关论文: Preliminary results in using Deep Learning to emul…

Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…

Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…

Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…

The distribution of absorbed dose in radionuclide therapy with Lu$^{177}$ can be approximated by convolving an image of the time-integrated activity distribution with a dose voxel kernel representing different tissue types. This fast but…

Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale…

One of the main challenges in modeling massive stars to the onset of core collapse is the computational bottleneck of nucleosynthesis during advanced burning stages. The number of isotopes formed requires solving a large set of…

High-energy large-scale particle colliders generate data at extraordinary rates. Developing real-time high-throughput data compression algorithms to reduce data volume and meet the bandwidth requirement for storage has become increasingly…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…

Quantum physics experiments produce interesting phenomena such as interference or entanglement, which are core properties of numerous future quantum technologies. The complex relationship between the setup structure of a quantum experiment…

We introduce a deep learning method to simulate the motion of particles trapped in a chaotic recirculating flame. The Lagrangian trajectories of particles, captured using a high-speed camera and subsequently reconstructed in 3-dimensional…

Deep Learning (DL) , a variant of the neural network algorithms originally proposed in the 1980s, has made surprising progress in Artificial Intelligence (AI), ranging from language translation, protein folding, autonomous cars, and more…

Monte Carlo simulations are widely used in nuclear physics to model experimental systems. In cases where there are significant unknown quantities, such as energies of states, an iterative process of simulating and fitting is often required…

Approximate Bayesian computation (ABC) provides us with a way to infer parameters of models, for which the likelihood function is not available, from an observation. Using ABC, which depends on many simulations from the considered model, we…

In this work, we use ML techniques to develop presumed PDF models for large eddy simulations of reacting flows. The joint sub-filter PDF of mixture fraction and progress variable is modeled using various ML algorithms and commonly used…

The thesis arises in the context of deep learning applications to particle physics. The dissertation follows two main parallel streams: the development of hardware-accelerated tools for event simulation in high-energy collider physics, and…

The Glauber model is extensively applied to heavy ion collision for describing a number of interaction processes over a wide range of energies from near the Coulomb barrier to higher energies. The model gives the nucleus-nucleus interaction…

We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…