相关论文: Machine Learning Multiscale Interactions

Machine learning (ML) strategies are opening the door to faster computer simulations, allowing us to simulate more realistic colloidal systems. Since the interactions in colloidal systems are often highly many-body, stemming from e.g.…

In this work, we introduce a generalized framework for multiscale state-space modeling that incorporates nested nonlinear dynamics, with a specific focus on Bayesian learning under switching regimes. Our framework captures the complex…

Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available…

Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…

Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…

The photon flux resulting from high-energy electron beam interactions with high field systems, such as in the upcoming FACET-II experiments at SLAC National Accelerator Laboratory, may give deep insight into the electron beam's underlying…

Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…

Long-range interacting systems, while relaxing towards equilibrium, may get trapped in nonequilibrium quasistationary states (QSS) for a time which diverges algebraically with the system size. These intriguing non-Boltzmann states have been…

The thermodynamics and the dynamics of particle systems with infinite-range coupling display several unusual and new features with respect to systems with short-range interactions. The Hamiltonian Mean Field (HMF) model represents a…

The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and…

With the continuous emergence of various social media platforms frequently used in daily life, the multimodal meme understanding (MMU) task has been garnering increasing attention. MMU aims to explore and comprehend the meanings of memes…

The aim of this paper is to introduce a quantum fusion mechanism for multimodal learning and to establish its theoretical and empirical potential. The proposed method, called the Quantum Fusion Layer (QFL), replaces classical fusion schemes…

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering…

Coarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining (MLCG) has recently emerged as a promising…

Machine learning has been increasingly applied in climate modeling on system emulation acceleration, data-driven parameter inference, forecasting, and knowledge discovery, addressing challenges such as physical consistency, multi-scale…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

The design of structural & functional materials for specialized applications is being fueled by rapid advancements in materials synthesis, characterization, manufacturing, with sophisticated computational materials modeling frameworks that…

Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the…

Many predictive tasks of web applications need to model categorical variables, such as user IDs and demographics like genders and occupations. To apply standard machine learning techniques, these categorical predictors are always converted…

The dynamics and the thermodynamics of particles/spins interacting via long-range forces display several unusual features with respect to systems with short-range interactions. The Hamiltonian Mean Field (HMF) model, a Hamiltonian system of…