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Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying…

Quantitative Methods · Quantitative Biology 2022-12-01 Tianfan Fu , Wenhao Gao , Connor W. Coley , Jimeng Sun

Translational brain research using Magnetic Resonance Imaging (MRI) is becoming increasingly popular as animal models are an essential part of scientific studies and more ultra-high-field scanners are becoming available. Some disadvantages…

Image and Video Processing · Electrical Eng. & Systems 2022-01-05 André Ferreira , Ricardo Magalhães , Sébastien Mériaux , Victor Alves

Neural networks and evolutionary computation have a rich intertwined history. They most commonly appear together when an evolutionary algorithm optimises the parameters and topology of a neural network for reinforcement learning problems,…

Neural and Evolutionary Computing · Computer Science 2016-04-15 Alexander W. Churchill , Siddharth Sigtia , Chrisantha Fernando

Deep generative models (DGMs) are data-eager because learning a complex model on limited data suffers from a large variance and easily overfits. Inspired by the classical perspective of the bias-variance tradeoff, we propose regularized…

Machine Learning · Computer Science 2023-04-11 Yong Zhong , Hongtao Liu , Xiaodong Liu , Fan Bao , Weiran Shen , Chongxuan Li

This paper describes the application of a real coded genetic algorithm (GA) to align two or more 2-D images by means of image registration. The proposed search strategy is a transformation parameters-based approach involving the affine…

Neural and Evolutionary Computing · Computer Science 2012-04-11 Mosab Bazargani , António dos Anjos , Fernando G. Lobo , Ali Mollahosseini , Hamid Reza Shahbazkia

Medical imaging is an essential tool for diagnosing and treating diseases. However, lacking medical images can lead to inaccurate diagnoses and ineffective treatments. Generative models offer a promising solution for addressing medical…

Image and Video Processing · Electrical Eng. & Systems 2024-01-02 M. AbdulRazek , G. Khoriba , M. Belal

Genetic algorithms are considered as one of the most efficient search techniques. Although they do not offer an optimal solution, their ability to reach a suitable solution in considerably short time gives them their respectable role in…

Neural and Evolutionary Computing · Computer Science 2014-01-22 Ayman M. Bahaa-Eldin , A. M. A. Wahdan , H. M. K. Mahdi

In this paper, we introduce, MultiGA, an optimization framework which applies genetic algorithm principles to address complex natural language tasks and reasoning problems by sampling from a diverse population of LLMs to initialize the…

Neural and Evolutionary Computing · Computer Science 2026-04-03 Isabelle Diana May-Xin Ng , Tharindu Cyril Weerasooriya , Haitao Zhu , Wei Wei

In the past decade, significant research has been carried out for realizing intelligent network routing using advertisement, position and near-optimum node selection schemes. In this paper, a grade-based two-level node selection method…

Networking and Internet Architecture · Computer Science 2012-04-02 T. R. Gopalakrishnan Nair , Kavitha Sooda

Molecular discovery has brought great benefits to the chemical industry. Various molecule design techniques are developed to identify molecules with desirable properties. Traditional optimization methods, such as genetic algorithms,…

Biomolecules · Quantitative Biology 2025-11-05 Chris Zhuang , Debadyuti Mukherjee , Yingzhou Lu , Tianfan Fu , Ruqi Zhang

In recent years, the use of machine learning-based surrogate models for computational fluid dynamics (CFD) simulations has emerged as a promising technique for reducing the computational cost associated with engine design optimization.…

Distributed quantum computing has been well-known for many years as a system composed of a number of small-capacity quantum circuits. Limitations in the capacity of monolithic quantum computing systems can be overcome by using distributed…

Generating molecules, both in a directed and undirected fashion, is a huge part of the drug discovery pipeline. Genetic algorithms (GAs) generate molecules by randomly modifying known molecules. In this paper we show that GAs are very…

Neural and Evolutionary Computing · Computer Science 2023-10-16 Austin Tripp , José Miguel Hernández-Lobato

The choices of hyperparameters have critical effects on the performance of machine learning models. In this paper, we present a general framework that is able to construct an adaptive optimizer, which automatically adjust the appropriate…

Machine Learning · Computer Science 2022-01-31 Huayuan Sun

The choice of crossover and mutation strategies plays a crucial role in the searchability, convergence efficiency and precision of genetic algorithms. In this paper, a novel improved genetic algorithm is proposed by improving the crossover…

Neural and Evolutionary Computing · Computer Science 2022-10-12 Dingming Yang , Zeyu Yu , Hongqiang Yuan , Yanrong Cui

Stochastic gradient descent is the most prevalent algorithm to train neural networks. However, other approaches such as evolutionary algorithms are also applicable to this task. Evolutionary algorithms bring unique trade-offs that are worth…

Neural and Evolutionary Computing · Computer Science 2018-06-27 Jonas Prellberg , Oliver Kramer

Image Registration (IR) is the process of aligning two (or more) images of the same scene taken at different times, different viewpoints and/or by different sensors. It is an important, crucial step in various image analysis tasks where…

Computer Vision and Pattern Recognition · Computer Science 2017-11-21 Sarit Chicotay , Eli David , Nathan S. Netanyahu

We present a Python package together with a practical guide for the implementation of a lightweight diversity-enhanced genetic algorithm (GA) approach for the exploration of multi-dimensional parameter spaces. Searching a parameter space…

Neural and Evolutionary Computing · Computer Science 2024-12-24 Jonas Wessén , Eliel Camargo-Molina

Evolutionary algorithms, inspired by natural evolution, aim to optimize difficult objective functions without computing derivatives. Here we detail the relationship between population genetics and evolutionary optimization and formulate a…

Populations and Evolution · Quantitative Biology 2023-07-19 Jakub Otwinowski , Colin LaMont

This paper introduces an enhanced Genetic Algorithm technique, which optimizes neural networks for binary image classification tasks, such as cat vs. non-cat classification. The proposed method employs only two individuals for crossover,…

Neural and Evolutionary Computing · Computer Science 2025-06-11 Tran Thuy Nga Truong , Jooyong Kim