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

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Initial parameter settings for the optimization algorithms. by Doaa Sami Khafaga (21463870)

Optimized Bayesian regularization-back propagation neural network using data-driven intrusion detection system in Internet of Things by Ashok Kumar K (21441108)

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

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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. …”

Bar chart comparing the average fitness values of various feature selection algorithms. by Doaa Sami Khafaga (21463870)

Box plots with swarm overlays for six feature selection algorithms, annotated with mean and standard deviation values. by Doaa Sami Khafaga (21463870)

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

Line plots showing performance trends for six evaluation metrics across CNN combined with different bio-inspired optimization algorithms. by Doaa Sami Khafaga (21463870)

Correlation heatmap of performance scores among different feature selection algorithms: bOcOA, bPSO, bGWO, bFA, bGA, and bWAO. by Doaa Sami Khafaga (21463870)

Density distribution plot of performance metrics for various feature selection algorithms: bOcOA, bPSO, bGWO, bFA, bGA, and bWAO. by Doaa Sami Khafaga (21463870)

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. …”

An optimal solution for the HFS instance. by 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. …”

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. …”

Classification baseline performance. by Doaa Sami Khafaga (21463870)

Feature selection results. by Doaa Sami Khafaga (21463870)

ANOVA test result. by Doaa Sami Khafaga (21463870)

Summary of literature review. by Doaa Sami Khafaga (21463870)

Comparison based on hard instances from [79]. by 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. …”