Section Channel classification (Binary classification part): Weights obtained by the optimised classification algorithm. by Fabien Raphel (9421987)

<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. …”

Relative predictive performance when using default algorithm hyperparameters and all features vs. tuning hyperparameters or selecting features. by Stephen R. Piccolo (8367780)

Classification algorithm hyperparameter combinations. by Stephen R. Piccolo (8367780)

Feature-selection algorithm hyperparameter combinations. by Stephen R. Piccolo (8367780)

SHAP bar plot. by Meng Cao (105914)

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Sample screening flowchart. by Meng Cao (105914)

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Descriptive statistics for variables. by Meng Cao (105914)

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SHAP summary plot. by Meng Cao (105914)

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ROC curves for the test set of four models. by Meng Cao (105914)

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Display of the web prediction interface. by Meng Cao (105914)

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Comparison of ranks for classification algorithms across performance metrics. by Stephen R. Piccolo (8367780)

A Practical Algorithm to Solve the Near-Congruence Problem for Rigid Molecules and Clusters by José Manuel Vásquez-Pérez (12843737)

“…The Fortran implementation of the algorithm is available as an open source library (https://github.com/qcuaeh/molalignlib) and is suitable to be used in global optimization methods for the identification of local minima or basins.…”

Relative classification performance per combination of feature-selection and classification algorithm. by Stephen R. Piccolo (8367780)

Relative performance of classification algorithms using gene-expression and clinical predictors and performing feature selection. by Stephen R. Piccolo (8367780)

Flat optimization method. by Nisha Ann Viswan (20371285)

<i>hi</i>PRS algorithm process flow. by Michela C. Massi (14599915)

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. …”

Reproducing kernel-based semiparametric functional smoothed score estimation with binary responses by Meichen Liu (8168148)