相关论文: Cascading symmetry constraint during machine learn…

Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…

Over the last two decades, scanning tunnelling microscopy (STM) has become one of the most important ways to investigate the structure of crystal surfaces. STM has helped achieve remarkable successes in surface science such as finding the…

The Sudden Approximation is applied to invert structural data on randomly corrugated surfaces from inert atom scattering intensities. Several expressions relating experimental observables to surface statistical features are derived. The…

We show that the symmetries of image formation by scattering enable graph-theoretic manifold-embedding techniques to extract structural and timing information from simulated and experimental snapshots at extremely low signal. The approach…

Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…

Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…

Symmetry is an important feature of many constraint programs. We show that any problem symmetry acting on a set of symmetry breaking constraints can be used to break symmetry. Different symmetries pick out different solutions in each…

A quantum algorithm for general combinatorial search that uses the underlying structure of the search space to increase the probability of finding a solution is presented. This algorithm shows how coherent quantum systems can be matched to…

In this paper we explore a symmetry-based search space reduction technique which can speed up optimal pathfinding on undirected uniform-cost grid maps by up to 38 times. Our technique decomposes grid maps into a set of empty rectangles,…

This paper presents the Cascaded Metric Tree (CMT) for efficient satisfaction of metric search queries over a dataset of N objects. It provides extra information that permits query algorithms to exploit all distance calculations performed…

We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…

Streamline-based quad meshing algorithms use smooth cross fields to partition surfaces into quadrilateral regions by tracing cross field separatrices. In practice, re-entrant corners and misalignment of singularities lead to small regions…

In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit…

We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs potential compounds by occupying all possible Wyckoff…

This paper presents a method for improved analysis of objects with an axial symmetry using X-ray Computed Tomography (CT). Cylindrical coordinates about an axis fixed to the object form the most natural base to check certain characteristics…

Symmetry plays a major role in subgraph matching both in the description of the graphs in question and in how it confounds the search process. This work addresses how to quantify these effects and how to use symmetries to increase the…

Clustering-based nearest neighbor search is an effective method in which points are partitioned into geometric shards to form an index, with only a few shards searched during query processing to find a set of top-$k$ vectors. Even though…

In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In…

In this article the most fundamental decomposition-based optimization method - block coordinate search, based on the sequential decomposition of problems in subproblems - and building performance simulation programs are used to reason about…

Inspired by the classical fractional cascading technique, we introduce new techniques to speed up the following type of iterated search in 3D: The input is a graph $\mathbf{G}$ with bounded degree together with a set $H_v$ of 3D hyperplanes…