<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. …”

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

“…In recent years, due to the advantages of nonlinear access and fully parallel processing, the probe machine has shown powerful computing capabilities and promising applications in solving various combinatorial optimization problems. …”

Process of multi angle facial feature point detection algorithm (The character in the Figure is the first author, with her own consent). by Shuangyan Li (502833)

Comparison based on hard instances from [79]. by Xiang Tian (4369285)

“…In recent years, due to the advantages of nonlinear access and fully parallel processing, the probe machine has shown powerful computing capabilities and promising applications in solving various combinatorial optimization problems. …”

Image 1_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.tif by Xuehui Fan (10762662)

Flowchart depicting the optimal control framework. by Antoine Falisse (6061601)

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. …”

Process of generating MS/MS spectra from a protein mixture using mass-spectrometry analysis. by Muhammad Usman Tariq (11022141)

Data Sheet 7_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 2_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 9_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.xlsx by Xuehui Fan (10762662)

Data Sheet 5_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 8_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 6_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 1_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 3_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 4_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

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. …”

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

“…Ultimately, the study advocates for the synergy of physics-based methods and ML to expedite the lead optimization process. …”