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

Subjects:

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

Subjects:

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. …”

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

ROC curve for binary classification. by Nicodemus Songose Awarayi (18414494)

“…The study introduced a scheme for enhancing images to improve the quality of the datasets. Specifically, an image enhancement algorithm based on histogram equalization and bilateral filtering techniques was deployed to reduce noise and enhance the quality of the images. …”

Confusion matrix for binary classification. by Nicodemus Songose Awarayi (18414494)

“…The study introduced a scheme for enhancing images to improve the quality of the datasets. Specifically, an image enhancement algorithm based on histogram equalization and bilateral filtering techniques was deployed to reduce noise and enhance the quality of the images. …”

A* Path-Finding Algorithm to Determine Cell Connections by Max Weng (22327159)

“…Pixel paths were classified using a z-score brightness threshold of 1.21, optimized for noise reduction and accuracy. The A* algorithm then evaluated connectivity by minimizing Euclidean distance and heuristic cost between cells. …”

The illustration depicts our CQ-CNN architecture for binary image classification. by Mominul Islam (3513758)

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. …”

Dataset 2: Zip file containing the Tables of the presented method and results by Suchismita Behera (22027316)

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. …”

Dataset 1: Zip file containing the figures of the presented methods and results in jpeg files by Suchismita Behera (22027316)

“…<p dir="ltr">Figures represented here illustrates the <b>metaheuristic-based band selection framework</b> for hyperspectral image classification using <b>Binary Jaya Algorithm enhanced with a mutation operator</b> to improve population diversity and avoid premature convergence. …”

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. …”

A new fast filtering algorithm for a 3D point cloud based on RGB-D information by Chaochuan Jia (7256237)

“…Then, the optimal segmentation threshold of the V image that is calculated by using the Otsu algorithm is applied to segment the color mapping image into a binary image, which is used to extract the valid point cloud from the original point cloud with outliers. …”

Improved support vector machine classification algorithm based on adaptive feature weight updating in the Hadoop cluster environment by Jianfang Cao (1881379)

“…<div><p>An image classification algorithm based on adaptive feature weight updating is proposed to address the low classification accuracy of the current single-feature classification algorithms and simple multifeature fusion algorithms. …”

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. …”

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology by Pieter B. Burger (4172578)

“…In recent years, two computational techniques, machine learning (ML) and physics-based methods, have evolved substantially and are now frequently incorporated into the medicinal chemist’s toolbox to enhance the efficiency of both hit optimization and candidate design. …”

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology by Pieter B. Burger (4172578)

“…In recent years, two computational techniques, machine learning (ML) and physics-based methods, have evolved substantially and are now frequently incorporated into the medicinal chemist’s toolbox to enhance the efficiency of both hit optimization and candidate design. …”

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology by Pieter B. Burger (4172578)

“…In recent years, two computational techniques, machine learning (ML) and physics-based methods, have evolved substantially and are now frequently incorporated into the medicinal chemist’s toolbox to enhance the efficiency of both hit optimization and candidate design. …”