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Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large…
The cyclic block coordinate descent-type (CBCD-type) methods, which performs iterative updates for a few coordinates (a block) simultaneously throughout the procedure, have shown remarkable computational performance for solving strongly…
Production recommendation systems rely on embedding methods to represent various features. An impeding challenge in practice is that the large embedding matrix incurs substantial memory footprint in serving as the number of features grows…
Long range order and symmetry in heterogeneous materials architected on crystal lattices lead to elastic and inelastic anisotropies and thus limit mechanical functionalities in particular crystallographic directions. Here, we present a…
This work presents a novel method for fitting superquadrics to point clouds under the contamination of noise and outliers, which has many applications for shape modeling across diverse fields. Unlike prior approaches that either exclusively…
The deformation and flow of disordered solids, such as metallic glasses and concentrated emulsions, involves swift localized rearrangements of particles that induce a long-range deformation field. To describe these heterogeneous processes,…
Determining effective elastic properties of rocks from their pore-scale digital images is a key goal of digital rock physics (DRP). Direct numerical simulation (DNS) of elastic behavior, however, incurs high computational cost; and…
For microscale heterogeneous PDEs, this article further develops novel theory and methodology for their macroscale mathematical/asymptotic homogenization. This article specifically encompasses the case of quasi-periodic heterogeneity with…
Starting from a prototypical model of elasto-plasticity in the small-strain and quasi-static setting, where the evolution of the plastic distortion is driven exclusively by the motion of discrete dislocations, this work performs a rigorous…
The growth of evolutionary computing (EC) methods in the exploration of complex potential energy landscapes of atomic and molecular clusters, as well as crystals over the last decade or so is reviewed. The trend of growth indicates that…
We present a combined phase field and cohesive zone formulation for hydrogen embrittlement that resolves the polycrystalline microstructure of metals. Unlike previous studies, our deformation-diffusion-fracture modelling framework accounts…
Selective laser melting is receiving increasing interest as an additive manufacturing technique. Residual stresses induced by the large temperature gradients and inhomogeneous cooling process can favour the generation of cracks. In this…
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…
Digital holographic microscopy is a fast three-dimensional (3D) imaging tool with many applications in soft matter physics. Recent studies have shown that electromagnetic scattering solutions can be fit to digital holograms to obtain the 3D…
Homogenization is a technique commonly used in multiscale computational science and engineering for predicting collective response of heterogeneous materials and extracting effective mechanical properties. In this paper, a three-dimensional…
We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…
HOLODEC, an airborne cloud particle imager, captures holographic images of a fixed volume of cloud to characterize the types and sizes of cloud particles, such as water droplets and ice crystals. Cloud particle properties include position,…
The Massive Parallel Computation (MPC) model is a theoretical framework for popular parallel and distributed platforms such as MapReduce, Hadoop, or Spark. We consider the task of computing a large matching or small vertex cover in this…
A multiscale (micro-to-macro) analysis is proposed for the prediction of the finite strain behavior of composites with hyperelastic constituents and embedded localized damage. The composites are assumed to possess periodic microstructure…
The Euler Elastica (EE) model with surface curvature can generate artifact-free results compared with the traditional total variation regularization model in image processing. However, strong nonlinearity and singularity due to the…