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A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
Polymer fibers consist of macromolecules oriented along the fiber axis. Better alignment of chains leads to an increased strength of the fiber. It is believed that the key factor preventing formation of a perfectly oriented fiber is…
The problem of best subset selection in linear regression is considered with the aim to find a fixed size subset of features that best fits the response. This is particularly challenging when the total available number of features is very…
Efficient particle sorting in microfluidic systems is vital for advancements in biomedical diagnostics and industrial applications. This study numerically investigates particle migration and passive sorting in symmetric serpentine…
In this paper, we propose a MCMC algorithm based on elliptical slice sampling with the purpose to improve sampling efficiency. During sampling, a mixture distribution is fitted periodically to previous samples. The components of the mixture…
Diffusion models often exhibit inconsistent sample quality due to stochastic variations inherent in their sampling trajectories. Although training-based fine-tuning (e.g. DDPO [1]) and inference-time alignment techniques[2] aim to improve…
The dynamics of polymer decompression, i.e., a process from compressed, compact state to the relaxed swoll en conformation, can be formally described as a {\it nonlinear diffusion}. We discuss here two basic examples: (i) the expansion, or…
Dissipative particle dynamics (DPD) is now a well-established method for simulating soft matter systems. However, its applicability was recently questioned because some investigations showed an upper coarse-graining limit that would prevent…
Discrete Fourier transforms~(DFTs) over finite fields have widespread applications in digital communication and storage systems. Hence, reducing the computational complexities of DFTs is of great significance. Recently proposed cyclotomic…
Mass spectrometry (MS) is an important technique for chemical profiling which calculates for a sample a high dimensional histogram-like spectrum. A crucial step of MS data processing is the peak picking which selects peaks containing…
Sintering is a pivotal technology for processing ceramic and metallic powders into solid objects. A profound understanding of microstructure evolution during sintering is essential for manufacturing products with tailored properties. While…
The ability of detecting and separating CTCs can play a key role in early cancer detection and treatment. In recent years, there has been growing interest in using deformability-based CTC separation microfilters due to their simplicity and…
As an example for the interplay of structure, dynamics, and phase behavior of macromolecular systems, this article focuses on the problem of bottle-brush polymers with either rigid or flexible backbones. On a polymer with chain length…
Besides tensor contractions, one of the most pronounced computational bottlenecks in the non-orthogonally spin-adapted forms of the quantum chemistry methods CCSDT and CCSDTQ, and their approximate forms---including CCSD(T) and…
The most significant problem may be undesirable effects for the spectral signatures of fused images as well as the benefits of using fused images mostly compared to their source images were acquired at the same time by one sensor. They may…
It is shown here that fracture after a brief plastic strain, typically of a few percents, is a necessary consequence of the polycrystalline nature of the materials. The polycrystal undergoing plastic deformation is modeled as a flowing…
The advances in materials and biological sciences have necessitated the use of molecular simulations to study polymers. The Markov chain Monte Carlo simulations enable the sampling of relevant microstates of polymeric systems by traversing…
We propose a field-theoretical approach to a polymer system immersed in an ideal mixture of clustering centers. The system contains several species of these clustering centers with different functionality, each of which connects a fixed…
Fuzzy C-Means (FCM) is a widely used clustering method. However, FCM and its many accelerated variants have low efficiency in the mid-to-late stage of the clustering process. In this stage, all samples are involved in the update of their…
Several methods of triclustering of three dimensional data require the specification of the cluster size in each dimension. This introduces a certain degree of arbitrariness. To address this issue, we propose a new method, namely the…