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

الموضوعات:

ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design حسب Shu-Sen Chen (1777108)

الموضوعات:

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms حسب 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. …"

Face recognition algorithm flow based on the PCA. حسب Na Lin (69470)

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start حسب 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 حسب 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. …"

Algorithm for generating hyperparameter. حسب 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. …"

An optimal solution for the HFS instance. حسب Xiang Tian (4369285)

"…Secondly, based on the data libraries of the IPMMPO, two tuple sets suitable for constraint programming modeling are further designed as data preprocessing. …"

Results of machine learning algorithm. حسب 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. حسب 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 حسب 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 Lightbgm. حسب 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. حسب 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. حسب 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. حسب 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. حسب 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. حسب 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. حسب 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. حسب 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. حسب 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. …"