Related papers: Rapid Polymorphic Screening using Sessile Microdro…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We experimentally investigate the profile and morphology of the ring-like deposits obtained after evaporation of a sessile water droplet containing polystyrene colloidal particles on a hydrophilic glass substrate. In particular, the coupled…
The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical…
Block copolymers often create droplets when placed on a substrate. Such nanostructured droplets can be arranged into regular microstructured arrays, thereby forming hierarchically organized materials that can be used in microelectronics,…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
Efficient sampling of many-dimensional and multimodal density functions is a task of great interest in many research fields. We describe an algorithm that allows parallelizing inherently serial Markov chain Monte Carlo (MCMC) sampling by…
Sampling from multimodal distributions is a challenging task in scientific computing. When a distribution has an exact symmetry between the modes, direct jumps among them can accelerate the samplings significantly. However, the…
Determinantal point processes (DPPs) are distributions over sets of items that model diversity using kernels. Their applications in machine learning include summary extraction and recommendation systems. Yet, the cost of sampling from a DPP…
We introduce a general Monte Carlo method based on Nested Sampling (NS), for sampling complex probability distributions and estimating the normalising constant. The method uses one or more particles, which explore a mixture of nested…
We present an atomistic study of heterogeneous nucleation in Ni employing transition path sampling, which reveals a template precursor-mediated mechanism of crystallization. Most notably, we find that the ability of tiny templates to modify…
In this work, we concentrate on exciting the intrinsic local consistency of stereo matching through the incorporation of superpixel soft constraints, with the objective of mitigating inaccuracies at the boundaries of predicted disparity…
This article presents a novel method to sampling on manifolds based on the Dirichlet distribution. The proposed strategy allows to completely respect the underlying manifold around which data is observed, and to do massive samplings with…
The lack of a simple operable method for longitudinal dynamic self-assembly of particles in a microchannel is one of the main problems in applying this technology to a wide range of researches, such as biomedical engineering, material…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…
The study of the shape of droplets on surfaces is an important problem in the physics of fluids and has applications in multiple industries, from agrichemical spraying to microfluidic devices. Motivated by these real-world applications,…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
We introduce a highly efficient method for panoptic segmentation of large 3D point clouds by redefining this task as a scalable graph clustering problem. This approach can be trained using only local auxiliary tasks, thereby eliminating the…
We consider the problem of variable screening in ultra-high dimensional generalized linear models (GLMs) of non-polynomial orders. Since the popular SIS approach is extremely unstable in the presence of contamination and noise, we discuss a…