Related papers: A theoretical framework and the experimental datas…
Room-temperature metals and semi-metals which consist of a gas of bound electrons in a near-continuum band structure can be classified as cold quantum plasmas. This insight suggests that Particle-in-Cell (PIC) simulations, traditionally…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
A key algorithm for understanding the world is material segmentation, which assigns a label (metal, glass, etc.) to each pixel. We find that a model trained on existing data underperforms in some settings and propose to address this with a…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…
This paper presents the design, implementation, and evaluation of the PyTorch distributed data parallel module. PyTorch is a widely-adopted scientific computing package used in deep learning research and applications. Recent advances in…
We present a novel computational method for direct numerical simulations of particle-laden flows with fully-resolved particles (PR-DNS). The method is based on the recently developed Volume-Filtering Immersed Boundary method [Dave et al,…
We present a framework for fine-tuning flow-matching generative models to enforce physical constraints and solve inverse problems in scientific systems. Starting from a model trained on low-fidelity or observational data, we apply a…
The objective of the present work is to construct a sound mathematical, numerical and computational framework relevant to blood flow simulations and to assess it through a careful validation against experimental data. We perform simulations…
This paper presents a systematic approach to the advanced control of continuous crystallization processes using model predictive control. We provide a tutorial introduction to controlling complex particle size distributions by integrating…
We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu…
Persistence diagrams play a fundamental role in Topological Data Analysis where they are used as topological descriptors of filtrations built on top of data. They consist in discrete multisets of points in the plane $\mathbb{R}^2$ that can…
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
The gradient scheme framework is based on a small number of properties and encompasses a large number of numerical methods for diffusion models. We recall these properties and develop some new generic tools associated with the gradient…
The formation of microstructures in metallic alloys during hot metal forming involves simultaneous metallurgical complex phenomena. Traditional high-fidelity numerical frameworks used on the polycrystalline scale tend to focus on…
Model Predictive Control (MPC) has become a popular framework in embedded control for high-performance autonomous systems. However, to achieve good control performance using MPC, an accurate dynamics model is key. To maintain real-time…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We propose a new framework that formulates point cloud registration as a denoising diffusion process from noisy transformation to object transformation. During training stage, object transformation diffuses from ground-truth transformation…
With the increasing penetration of renewable energy, frequency response and its security are of significant concerns for reliable power system operations. Frequency-constrained unit commitment (FCUC) is proposed to address this challenge.…
To analyze high-dimensional systems, many fields in science and engineering rely on high-level descriptions, sometimes called "macrostates," "coarse-grainings," or "effective theories". Examples of such descriptions include the…
The Future Circular Collider (FCC), currently in the design phase, will address many outstanding questions in particle physics. The technology to succeed in this 100 km circumference collider goes beyond present limits. Ultra-high vacuum…