Related papers: Algorithms to generate saturated random sequential…
Particle shape is a critical parameter that plays an important role in self-assembly, for example, in designing targeted complex structures with desired properties. In the last decades an unprecedented range of monodisperse nanoparticle…
Using a Lubachevsky-Stillinger-like growth algorithm combined with biased SWAP Monte Carlo and transient degrees of freedom, we generate ultradense disordered jammed ellipse packings. For all aspect ratios $\alpha$, these packings exhibit…
We consider the non-overlapping irreversible random sequential adsorption (RSA) process on one-dimensional finite line, which is known also as the car parking process. The probability of each coverage in saturating states is analytically…
Discrete particle simulation methods have been used to study axial segregation in a horizontal rotating cylinder that is partially filled with a mixture of two different kinds of granular particles. Under suitable conditions segregation was…
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 give an overview of the 2024 Computational Geometry Challenge targeting the problem \textsc{Maximum Polygon Packing}: Given a convex region $P$ in the plane, and a collection of simple polygons $Q_1, \ldots, Q_n$, each $Q_i$ with a…
We present a fast algorithm for global rigid symmetry detection with approximation guarantees. The algorithm is guaranteed to find the best approximate symmetry of a given shape, to within a user-specified threshold, with very high…
Although the concept of random close packing with an almost universal packing fraction of ~ 0.64 for hard spheres was introduced more than half a century ago, there are still ongoing debates. The main difficulty in searching the densest…
We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…
The problem of finding the most efficient way to pack spheres has an illustrious history, dating back to the crystalline arrays conjectured by Kepler and the random geometries explored by Bernal in the 60's. This problem finds applications…
Dense polyhedron packings are useful models of a variety of condensed matter and biological systems and have intrigued scientists mathematicians for centuries. Recently, organizing principles for the types of structures associated with the…
In a previous work, a simple approach to derive the jamming packing fraction of a hard-sphere mixture from the knowledge of the random close-packing fraction of the monocomponent system was proposed. Now, an extension of that approach is…
We investigate the nature of randomness in disordered packings of frictional spheres. We calculate the entropy of 3D packings through the force and volume ensemble of jammed matter, a mesoscopic ensemble and numerical simulations using…
A mixture of Gaussians fit to a single curved or heavy-tailed cluster will report that the data contains many clusters. To produce more appropriate clusterings, we introduce a model which warps a latent mixture of Gaussians to produce…
A mixture of Gaussians fit to a single curved or heavy-tailed cluster will report that the data contains many clusters. To produce more appropriate clusterings, we introduce a model which warps a latent mixture of Gaussians to produce…
Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
We describe a provably complete algorithm for the generation of a tight, possibly exact superset of all combinatorially distinct simple n-facet polytopes in R^d, along with their graphs, f-vectors, and face lattices. The technique applies…
Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…
The irreversible adsorption of polymers to a two-dimensional solid surface is studied. An operator formalism is introduced for chemisorption from a polydisperse solution of polymers which transforms the analysis of the adsorption process to…