相关论文: Improved neighbor list algorithm in molecular simu…

Given a training set $P$ of labeled points, the nearest-neighbor rule predicts the class of an unlabeled query point as the label of its closest point in the set. To improve the time and space complexity of classification, a natural…

Self-organizing maps (SOM) are widely used for their topology preservation property: neighboring input vectors are quantified (or classified) either on the same location or on neighbor ones on a predefined grid. SOM are also widely used for…

Clustering is an unsupervised learning technique in which data or objects are grouped into sets based on some similarity measure. Most of the clustering algorithms assume that the main memory is infinite and can accommodate the set of…

Molecular sequence analysis is crucial for comprehending several biological processes, including protein-protein interactions, functional annotation, and disease classification. The large number of sequences and the inherently complicated…

The CUR matrix decomposition is an important extension of Nystr\"{o}m approximation to a general matrix. It approximates any data matrix in terms of a small number of its columns and rows. In this paper we propose a novel randomized CUR…

In real world, our datasets often contain outliers. Moreover, the outliers can seriously affect the final machine learning result. Most existing algorithms for handling outliers take high time complexities (e.g. quadratic or cubic…

In this paper, we demonstrate, both theoretically and by numerical examples, that adding a local prediction component to the update rule can significantly improve the convergence rate of distributed averaging algorithms. We focus on the…

Background: Coevolution within a protein family is often predicted using statistics that measure the degree of covariation between positions in the protein sequence. Mutual Information is a measure of dependence between two random variables…

The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

The aim of this research is twofold: Firstly, to model and solve a complex nurse scheduling problem with an integer programming formulation and evolutionary algorithms. Secondly, to detail a novel statistical method of comparing and hence…

The recommendation system is a software system to predict customers' unknown preferences from known preferences. In the recommendation system, customers' preferences are encoded into vectors, and finding the nearest vectors to each vector…

Distributed computing excels at processing large scale data, but the communication cost for synchronizing the shared parameters may slow down the overall performance. Fortunately, the interactions between parameter and data in many problems…

We discuss how string sorting algorithms can be parallelized on modern multi-core shared memory machines. As a synthesis of the best sequential string sorting algorithms and successful parallel sorting algorithms for atomic objects, we…

This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…

We propose a low-computational strategy for the efficient implementation of the "atom selection step" in sparse representation algorithms. The proposed procedure is based on simple tests enabling to identify subsets of atoms which cannot be…

The bulk of the research on Long Term Evolution/Long Term Evolution-Advanced packet scheduling is concentrated in the downlink and the uplink is comparatively less explored. In up-link, channel aware scheduling with throughput maximization…

Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to…

This paper proposes a new probabilistic classification algorithm using a Markov random field approach. The joint distribution of class labels is explicitly modelled using the distances between feature vectors. Intuitively, a class label…

A common problem in large-scale data analysis is to approximate a matrix using a combination of specifically sampled rows and columns, known as CUR decomposition. Unfortunately, in many real-world environments, the ability to sample…