Related papers: An Efficient Algorithm for Topological Characteris…
This work considers Maximum Likelihood Estimation (MLE) of a Toeplitz structured covariance matrix. In this regard, an equivalent reformulation of the MLE problem is introduced and two iterative algorithms are proposed for the optimization…
Biological cells are able to generate intricate structures and respond to external stimuli, sculpting their membrane from within. Simplified biomimetic systems can aid in understanding the principles which govern these shape changes and…
In simulations of a model with topological sectors, algorithms which proceed in small update steps tend to get stuck in one sector, especially on fine lattices. This distorts the numerical results; in particular it is not straightforward to…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
As hydrodynamic simulations increase in scale and resolution, identifying structures with non-trivial geometries or regions of general interest becomes increasingly challenging. There is a growing need for algorithms that identify a variety…
Wormlike micelle solutions are submitted to small-amplitude oscillatory shear superimposed to steady shear in the shear banding regime. By imposing a shear oscillation, the interface between high- and low-shear regions oscillates in time. A…
We present a numerical solution of the Worm-Like Chain (WLC) model for semi-flexible polymers. We display graphs for the end-to-end distance distribution and the force-extension relation expected from the model. We predict the expected…
Intraoperative observation of tissue internal structure is often difficult. Hence, real-time soft tissue deformation is essential for the localization of tumor and other internal structures. We propose a method to simulate the internal…
In many scenarios, especially biomedical applications, the correct delineation of complex fine-scaled structures such as neurons, tissues, and vessels is critical for downstream analysis. Despite the strong predictive power of deep learning…
Self-assembly dynamics in binary surfactant mixtures and structure changes of lipid vesicles induced by detergent solution are studied using coarse-grained molecular simulations. Disk-shaped micelles, the bicelles, are stabilized by…
We propose and investigate a new algorithm for quantifying the topological properties of cosmological density fluctuations. We first motivate this algorithm by drawing a formal distinction between two definitions of relevant topological…
Responding to a lack in the literature, mechanical properties of polygonal wood particles are determined for use in a discrete element model (DEM) for flow analysis in silos, and some methods are proposed for determining such parameters.…
In the existing research of mammogram image classification, either clinical data or image features of a specific type is considered along with the supervised classifiers such as Neural Network (NN) and Support Vector Machine (SVM). This…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Soot is an important material with impacts that depend on particle morphology. Transmission electron microscopy (TEM) represents one of the most direct routes to qualitatively assess particle characteristics. However, producing quantitative…
Feature selection has been widely used to alleviate compute requirements during training, elucidate model interpretability, and improve model generalizability. We propose SLM -- Sparse Learnable Masks -- a canonical approach for end-to-end…
In simulation sciences, it is desirable to capture the real-world problem features as accurately as possible. Methods popular for scientific simulations such as the finite element method (FEM) and finite volume method (FVM) use piecewise…
Topological materials in crystal solids, including topological insulators (TIs), topological crystalline insulators (TCIs), topological Dirac semimetals (DSMs), topological Weyl semimetals (WSMs), topological Dirac or Weyl nodal line…
Recent development of structure-preserving geometric particle-in-cell (PIC) algorithms for Vlasov-Maxwell systems is summarized. With the arriving of 100 petaflop and exaflop computing power, it is now possible to carry out direct…
A voxelization based post-processing algorithm is proposed to analyze the packing of non-spherical particle assemblies simulated using the Discrete Element Method. Voxelization of the particle data allows for isolating the geometric…