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Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…
Learning causal relationships between variables from data is a fundamental research area with many applications across disciplines. Most existing causal discovery algorithms rely on the assumptions that (i) the underlying system is acyclic,…
Impedance spectroscopy (IS) is a relatively straightforward experimental technique that is commonly used to obtain information about the physical and chemical characteristics of photovoltaic devices. However, the non-standard physical…
Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of…
In a recent article, we described how the microscopic structure of density-density correlations in the fluid interfacial region, for systems with short-ranged forces, can be understood by considering the resonances of the local structure…
The iterative sampling procedure employed by diffusion models (DMs) often leads to significant inference latency. To address this, we propose Stochastic Consistency Distillation (SCott) to enable accelerated text-to-image generation, where…
The pixel-wise dense prediction tasks based on weakly supervisions currently use Class Attention Maps (CAM) to generate pseudo masks as ground-truth. However, the existing methods typically depend on the painstaking training modules, which…
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…
This paper proposes an efficient potential and viscous flow decomposition method for wave-structure interaction simulation with single-phase potential flow wave models and two-phase Computational Fluid Dynamics (CFD) solvers. The potential…
Most existing salient object detection (SOD) models are difficult to apply due to the complex and huge model structures. Although some lightweight models are proposed, the accuracy is barely satisfactory. In this paper, we design a novel…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
Surfactants reside at the interface of two-phase flows and significantly influence the flow dynamics. Numerical simulations are essential for a comprehensive understanding of such surfactant-laden flows and require a method that can…
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to the class of systems in their fit set (typically organic…
Compressed sensing (CS) is a promising tool for reducing sampling costs. Current deep neural network (NN)-based CS methods face the challenges of collecting labeled measurement-ground truth (GT) data and generalizing to real applications.…
We present a novel implicit porous flow solver using SPH, which maintains fluid incompressibility and is able to model a wide range of scenarios, driven by strongly coupled solid-fluid interaction forces. Many previous SPH porous flow…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
A new computational algorithm, the discrete singular convolution (DSC), is introduced for computational electromagnetics. The basic philosophy behind the DSC algorithm for the approximation of functions and their derivatives is studied.…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the…