Related papers: MaxwellLink: A unified framework for self-consiste…

In this work, we present a comprehensive numerical framework that couples numerical solutions of Maxwell's equations using the Finite-Difference Time-Domain (FDTD) approach, Molecular Dynamics (MD), and the Two-Temperature Model (TTM) to…

Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes and dynamics, but its application is limited by high computational cost. We present ProTDyn, a foundation…

The extraction and standardization of pharmacokinetic (PK) information from scientific literature remain significant challenges in computational pharmacology, which limits the reliability of data-driven models in drug development. Large…

We introduce a Galilean electromagnetic particle-in-cell (GEM-PIC) algorithm, which transforms the full set of Maxwell equations and the Vlasov equation into the boosted coordinates. This approach preserves the electromagnetic structure of…

The urgency of the energy transition requires improving the performance and longevity of hydrogen technologies. AlphaPEM is a dynamic one-dimensional (1D) physics-based PEM fuel cell system simulator, programmed in Python and experimentally…

The rapid evolution of molecular dynamics (MD) methods, including machine-learned dynamics, has outpaced the development of standardized tools for method validation. Objective comparison between simulation approaches is often hindered by…

SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids…

The rapid advancements in artificial intelligence (AI), particularly the Large Language Models (LLMs), have profoundly affected our daily work and communication forms. However, it is still a challenge to deploy LLMs on resource-constrained…

MNPBEM is a Matlab toolbox for the simulation of metallic nanoparticles (MNP), using a boundary element method (BEM) approach. The main purpose of the toolbox is to solve Maxwell's equations for a dielectric environment where bodies with…

We present a new, high-performance coupled electrodynamics-micromagnetics solver for full physical modeling of signals in microelectronic circuitry. The overall strategy couples a finite-difference time-domain (FDTD) approach for Maxwell's…

We introduce DeepCell, a novel circuit representation learning framework that effectively integrates multiview information from both And-Inverter Graphs (AIGs) and Post-Mapping (PM) netlists. At its core, DeepCell employs a self-supervised…

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

Multimodal Large Language Models (MLLMs) hold promise for accelerating scientific discovery by interpreting complex experimental procedures. However, their true capabilities are poorly understood, as existing benchmarks neglect the…

Coulomb collisions in particle simulations for weakly coupled plasmas are modeled by the Landau-Fokker-Planck equation, which is typically solved by Monte-Carlo (MC) methods. One of the main disadvantages of MC is the timestep accuracy…

A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD…

Large Language Model (LLM) inference is growing increasingly complex with the rise of Mixture-of-Experts (MoE) models and disaggregated architectures that decouple components like prefill/decode (PD) or attention/FFN (AF) for heterogeneous…

As the computational requirements for machine learning systems and the size and complexity of machine learning frameworks increases, essential framework innovation has become challenging. While computational needs have driven recent…

Entity matching (EM) is a critical task in data integration, aiming to identify records across different datasets that refer to the same real-world entities. Traditional methods often rely on manually engineered features and rule-based…

The dynamics of energetic particle (EP) species, born from fusion reactions or plasma heating schemes, are critical for predicting the behavior of magnetic confinement fusion experiments and future fusion reactors. Because energetic…

Xsuite is a newly developed modular simulation package combining in a single flexible and modern framework the capabilities of different tools developed at CERN in the past decades, notably Sixtrack, Sixtracklib, COMBI and PyHEADTAIL. The…