<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. …”

DE algorithm flow. by Ling Zhao (111365)

“…In the experiments, optimization metrics such as kinematic optimization rate (calculated based on the shortest path and connectivity between functional areas), space utilization rate (calculated by the ratio of room area to total usable space), and functional fitness (based on the weighted sum of users’ subjective evaluations and functional matches) all perform well. …”

Test results of different algorithms. by Ling Zhao (111365)

“…In the experiments, optimization metrics such as kinematic optimization rate (calculated based on the shortest path and connectivity between functional areas), space utilization rate (calculated by the ratio of room area to total usable space), and functional fitness (based on the weighted sum of users’ subjective evaluations and functional matches) all perform well. …”

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. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

Homomorphic binary tree. by Jianhua He (341366)

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”

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

“…The results obtained show that the proposed model has superior prediction accuracy in comparison to its counterparts. Moreover, among all the hyperparameter-optimized algorithms, adaboost algorithm outperformed all the other hyperparameter-optimized algorithms. …”