Related papers: A predictive machine learning force field framewor…
Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…
The foundation model (FM) paradigm is transforming Machine Learning Force Fields (MLFFs), leveraging general-purpose representations and scalable training to perform a variety of computational chemistry tasks. Although MLFF FMs have begun…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
Machine learning force fields (MLFF) have been proposed to accelerate molecular dynamics (MD) simulation, which finds widespread applications in chemistry and biomedical research. Even for the most data-efficient MLFFs, reaching chemical…
Recently, lithium-ion batteries occupy a pivotal position in the realm of electric vehicles and the burgeoning new energy industry. Their performance is heavily dependent on three core states: remaining-useful-life (RUL), state-of-health…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
Hybrid beamforming (HBF) design is a crucial stage in millimeter wave (mmWave) multi-user multi-input multi-output (MU-MIMO) systems. However, conventional HBF methods are still with high complexity and strongly rely on the quality of…
Advancing lithium-ion batteries (LIBs) in both design and usage is key to promoting electrification in the coming decades to mitigate human-caused climate change. Inadequate understanding of LIB degradation is an important bottleneck that…
Molecular dynamics (MD) simulations give access to equilibrium structures and dynamic properties given an ergodic sampling and an accurate force-field. The force-field parameters are calibrated to reproduce properties measured by…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
Micro-bubbles and bubbly flows are widely observed and applied in chemical engineering, medicine, involves deformation, rupture, and collision of bubbles, phase mixture, etc. We study bubble dynamics by setting up two numerical simulation…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
Simulation of fluid flow in porous media has many applications, from the micro-scale (cell membranes, filters, rocks) to macro-scale (groundwater, hydrocarbon reservoirs, and geothermal) and beyond. Direct simulation of flow in porous media…