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Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning…
Conventional molecular dynamics (MD) simulation approaches, such as $\textit{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physical accuracy and computational efficiency. This work presents…
We present an algorithm for the simulation of the exact real-time dynamics of classical many-body systems with discrete energy levels. In the same spirit of kinetic Monte Carlo methods, a stochastic solution of the master equation is found,…
To improve the prediction of cancer survival using whole-slide images and transcriptomics data, it is crucial to capture both modality-shared and modality-specific information. However, multimodal frameworks often entangle these…
Masked diffusion language models (MDLMs) have recently emerged as a new paradigm in language modeling, offering flexible generation dynamics and enabling efficient parallel decoding. However, existing decoding strategies for pre-trained…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
The numerical simulation of the diffusion MRI signal arising from complex tissue micro-structures is helpful for understanding and interpreting imaging data as well as for designing and optimizing MRI sequences. The discretization of the…
Modal methods for simulating vibrations of strings, membranes, and plates are widely used in acoustics and physically informed audio synthesis. However, traditional implementations, particularly for non-linear models like the von K\'arm\'an…
Multimodal deep learning (MDL) has achieved remarkable success across various domains, yet its practical deployment is often hindered by incomplete multimodal data. Existing incomplete MDL methods either discard missing modalities, risking…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
The Kinetic-Diffusion Monte Carlo (KDMC) method is a powerful tool for simulating neutral particles in fusion reactors. It is a hybrid fluid-kinetic method that is significantly faster than pure kinetic methods at the cost of a small bias…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate…
Multi-modal semantic segmentation (MMSS) faces significant challenges in real-world applications due to incomplete, degraded, or missing sensor data. While current MMSS methods typically use self-distillation with modality dropout to…
This paper introduces a novel CUDA-enabled PyTorch-based framework designed for the gradient-based optimization of such reconfigurable electromagnetic structures with electrically tunable parameters. Traditional optimization techniques for…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
Over the past few years, the YOLO series of models has emerged as one of the dominant methodologies in the realm of object detection. Many studies have advanced these baseline models by modifying their architectures, enhancing data quality,…
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and computational efficiency, offering advantages over pure QM…