相关论文: $\mathcal {C}-$IBI: Targeting cumulative coordinat…

The techniques of data-driven backmapping from coarse-grained (CG) to fine-grained (FG) representation often struggle with accuracy, unstable training, and physical realism, especially when applied to complex systems such as proteins. In…

A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…

We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…

Collaborative robotic industrial cells are workspaces where robots collaborate with human operators. In this context, safety is paramount, and for that a complete perception of the space where the collaborative robot is inserted is…

Proteolysis targeting chimera (PROTAC) is a novel drug modality that facilitates the degradation of a target protein by inducing proximity with an E3 ligase. In this work, we present a new computational framework to model the cooperativity…

We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…

We introduce a neural-network-assisted Boltzmann framework that learns the binary-collision map of microswimmers directly from data and uses it to evaluate collision integrals efficiently. Using a representative model swimmer, the learned…

A method is presented for calculating solutions to differential equations analytically for a variety of problems in physics. An iteration procedure based on the recently proposed BLUES (Beyond Linear Use of Equation Superposition) function…

A hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The multi-scale nature imposes a challenge to…

Significant efforts have been devoted in the last decade towards improving the predictivity of coarse-grained models in molecular dynamics simulations and providing a rigorous justification of their use, through a combination of theoretical…

We present a methodology that combines Mach-Zehnder interferometry, a custom relative humidity (RH) controlled chamber, and a confined two-dimensional droplet geometry to enable precise investigations of drying of complex fluids and the…

We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often…

A hybrid lattice Boltzmann method (LBM) for binary mixtures based on the free-energy approach is proposed. Non-ideal terms of the pressure tensor are included as a body force in the LBM kinetic equations, used to simulate the continuity and…

The Information Bottleneck (IB) method is an information theoretical framework to design a parsimonious and tunable feature-extraction mechanism, such that the extracted features are maximally relevant to a specific learning or inference…

Optical bound states in the continuum (BICs) provide a unique mechanism of light confinement that holds great potential for fundamental and applied research in optics and photonics. Of particular interest are merging BICs realized in planar…

Computational fluid dynamics and discrete element method (CFD-DEM) coupling is an efficient and powerful tool to simulate particle-fluid systems. However, current volume-averaged CFD-DEM relying on direct grid-based mapping between the…

This work aims at solving the problems with intractable sparsity-inducing norms that are often encountered in various machine learning tasks, such as multi-task learning, subspace clustering, feature selection, robust principal component…

Fluctuating hydrodynamics provides a quantitative, large-scale description of many-body systems in terms of smooth variables, with microscopic details entering only through a small set of transport coefficients. Although this framework has…

We present a new framework for coarse-graining molecular dynamics models for crystalline solids. The reduction method is based on a Galerkin projection to a subspace, whose dimension is much smaller than that of the full atomistic model.…

We propose a novel scheme for probing vibronic coherence in charge migration in molecules utilizing strong field sequential double ionization. To demonstrate the feasibility of this approach, we perform full simulations of a pump-probe…