Related papers: Global Structure Search for Molecules on Surfaces:…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
Designing a fast and efficient optimization method with local optima avoidance capability on a variety of optimization problems is still an open problem for many researchers. In this work, the concept of a new global optimization method…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
High-efficient direct numerical methods are currently in demand for optimization procedures in the fields of both conventional diffractive and metasurface optics. With a view of extending the scope of application of the previously proposed…
Computer experiments with quantitative and qualitative inputs are widely used to study many scientific and engineering processes. Much of the existing work has focused on design and modeling or process optimization for such experiments.…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
Understanding the orientation of geological structures is crucial for analyzing the complexity of the Earths' subsurface. For instance, information about geological structure orientation can be incorporated into local anisotropic…
We present a geometric multilevel optimization approach that smoothly incorporates box constraints. Given a box constrained optimization problem, we consider a hierarchy of models with varying discretization levels. Finer models are…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
This paper proposes a pipeline to automatically track and measure displacement and vibration of structural specimens during laboratory experiments. The latest Mask Regional Convolutional Neural Network (Mask R-CNN) can locate the targets…
This letter presents a new spectral-clustering-based approach to the subspace clustering problem. Underpinning the proposed method is a convex program for optimal direction search, which for each data point d finds an optimal direction in…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
One of the challenges in optimization of high dimensional problems is finding appropriate solutions in a way that are as close as possible to the global optima. In this regard, one of the most common phenomena that occurs is the curse of…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of…
Although freeform devices with complex internal structures promise drastic increases in performance, the discreteness of the set of available materials presents challenges for gradient-based optimization necessary for the efficient…
We introduce a simple, fast, and easy to implement unsupervised learning algorithm for detecting different local environments on a single-particle level in colloidal systems. In this algorithm, we use a vector of standard bond-orientational…
The design of periodic nanostructures allows to tailor the transport of photons, phonons, and matter waves for specific applications. Recent years have seen a further expansion of this field by engineering topological properties. However,…
To work in unknown outdoor environments, autonomous sampling machines need the ability to target samples despite limited visibility and robotic arm reach distance. We design a heuristic guided search method to speed up the search process…
One of the significant breakthroughs in quantum computation is Grover's algorithm for unsorted database search. Recently, the applications of Grover's algorithm to solve global optimization problems have been demonstrated, where unknown…