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The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a conformer search that employs a genetic algorithm for sampling the low-energy segment…
Many algorithms for approximate nearest neighbor search in high-dimensional spaces partition the data into clusters. At query time, in order to avoid exhaustive search, an index selects the few (or a single) clusters nearest to the query…
Generative adversarial networks (GANs) have shown remarkable success in generation of data from natural data manifolds such as images. In several scenarios, it is desirable that generated data is well-clustered, especially when there is…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
This thesis investigates the use of problem-specific knowledge to enhance a genetic algorithm approach to multiple-choice optimisation problems.It shows that such information can significantly enhance performance, but that the choice of…
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…
Using the recently proposed model of combinatorial landscapes: local optima networks, we study the distribution of local optima in two classes of instances of the quadratic assignment problem. Our results indicate that the two problem…
A low-rank transformation learning framework for subspace clustering and classification is here proposed. Many high-dimensional data, such as face images and motion sequences, approximately lie in a union of low-dimensional subspaces. The…
A frame is a generalization of a basis of a vector space to a redundant overspanning set whose vectors are linearly dependent. Frames find applications in signal processing and quantum information theory. We present a genetic algorithm that…
E-science applications may require huge amounts of data and high processing power where grid infrastructures are very suitable for meeting these requirements. The load distribution in a grid may vary leading to the bottlenecks and…
We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions and interaction energies and present a publicly accessible database…
We consider Convolutional Neural Networks (CNNs) with 2D structured features that are symmetric in the spatial dimensions. Such networks arise in modeling pairwise relationships for a sequential recommendation problem, as well as secondary…
In this article we provide a comprehensive review of the different evolutionary algorithm techniques used to address multimodal optimization problems, classifying them according to the nature of their approach. On the one hand there are…
The computational models for geophysical flows are computationally very expensive to employ in multi-query tasks such as data assimilation, uncertainty quantification, and hence surrogate models sought to alleviate the computational burden…
The genetic algorithm is an optimization procedure motivated by biological evolution and is successfully applied to optimization problems in different areas. A statistical mechanics model for its dynamics is proposed based on the…
Genetic Algorithms are widely used in many different optimization problems including layout design. The layout of the shelves play an important role in the total sales metrics for superstores since this affects the customers' shopping…
Training model to generate data has increasingly attracted research attention and become important in modern world applications. We propose in this paper a new geometry-based optimization approach to address this problem. Orthogonal to…
Predicting the cheapest sample size for the optimal stratification in multivariate survey design is a problem in cases where the population frame is large. A solution exists that iteratively searches for the minimum sample size necessary to…
Contracting tensor networks is often computationally demanding. Well-designed contraction sequences can dramatically reduce the contraction cost. We explore the performance of simulated annealing and genetic algorithms, two common discrete…
Genetic algorithms are heuristic optimization techniques inspired by Darwinian evolution. Quantum computation is a new computational paradigm which exploits quantum resources to speed up information processing tasks. Therefore, it is…