<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)

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

Binary contingency table. by Lu Xiao (314030)

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)

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

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

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)

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)

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

“…A Python-based algorithm was developed for estimating the nonrandom two-liquid (NRTL) model parameters of aqueous binary systems in a straightforward manner from simplified molecular-input line-entry specification (SMILES) strings of substances in a system. …”

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. …”