<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization by Alberga Domenico (9356272)

“…In the present study, we conceived a novel pair-based multiobjective approach implemented in an adapted SMILES generative algorithm based on recurrent neural networks for the automated <i>de novo</i> design of new molecules whose overall features are optimized by finding the best trade-offs among relevant physicochemical properties (MW, logP, HBA, HBD) and additional similarity-based constraints biasing specific biological targets. …”

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms by Yidan Tang (6623693)

“…The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based <i>de novo</i> drug discovery. …”

Melanoma Skin Cancer Detection Using Deep Learning Methods and Binary GWO Algorithm by Hussein Ali Bardan (21976208)

“…In this work, we propose a novel framework that integrates </p><p dir="ltr">Convolutional Neural Networks (CNNs) for image classification and a binary Grey Wolf Optimization (GWO) </p><p dir="ltr">algorithm for feature selection. …”

Algorithm for generating hyperparameter. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start by Yifan Wang (380120)

“…In response to these challenges, this work presents a method to fine-tune a genetic algorithm for CAMD. The proposed method builds on the COSMO-CAMD framework that utilizes a genetic algorithm for solving optimization-based molecular design problems and COSMO-RS for predicting physical properties of molecules. …”

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start by Yifan Wang (380120)

“…In response to these challenges, this work presents a method to fine-tune a genetic algorithm for CAMD. The proposed method builds on the COSMO-CAMD framework that utilizes a genetic algorithm for solving optimization-based molecular design problems and COSMO-RS for predicting physical properties of molecules. …”

Results of machine learning algorithm. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

ROC comparison of machine learning algorithm. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

The flowchart of the proposed algorithm. by Muhammad Ayyaz Sheikh (18610943)

“…To overcome this limitation, recent advancements have introduced multi-objective evolutionary algorithms for ATS. This study proposes an enhancement to the performance of ATS through the utilization of an improved version of the Binary Multi-Objective Grey Wolf Optimizer (BMOGWO), incorporating mutation. …”

Best optimizer results of Lightbgm. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer results of Adaboost. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer results of Lightbgm. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Random forest with hyperparameter optimization. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer results of KNN. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer results of KNN. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Acceleration of Inverse Molecular Design by Using Predictive Techniques by Jos L. Teunissen (1911856)

“…This study addresses one of the most important drawbacks inherently related to molecular searches in chemical compound space by greedy algorithms such as Best First Search and Genetic Algorithm, i.e., the large computational cost required to optimize one or more quantum-chemical properties. …”

Best optimizer results of Decision tree. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer result for Adaboost classifier. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer results for random forest. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”

Best optimizer results of Decision tree. by Balraj Preet Kaur (20370832)

“…Motivated by the above, in this proposal, we design an improved model to predict the existence of respiratory disease among patients by incorporating hyperparameter optimization and feature selection. To optimize the parameters of the machine learning algorithms, hyperparameter optimization with a genetic algorithm is proposed and to reduce the size of the feature set, feature selection is performed using binary grey wolf optimization algorithm. …”