<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. …”

Generalized Low-Rank Plus Sparse Tensor Estimation by Fast Riemannian Optimization by Jian-Feng Cai (498405)

Binary contingency table. by Lu Xiao (314030)

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. …”

Overview of the segmentation algorithm. by Michael C. Robitaille (11949174)

RMSE on the test data when fitting (logistic) quadratic models to binary data across increasing measurement error values . by Jakub Stoklosa (3315042)

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. …”

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. …”

Secure MANET routing with blockchain-enhanced latent encoder coupled GANs and BEPO optimization by Sandeep Jagonda Patil (22048337)

“…By integrating Latent Encoder Coupled Generative Adversarial Network (LEGAN) optimized with Binary Emperor Penguin optimizer (BEPO), the scheme enhances routing efficiency and security. …”

The Pseudo-Code of the IRBMO Algorithm. by Chenyi Zhu (9383370)

“…To adapt to the feature selection problem, we convert the continuous optimization algorithm to binary form via transfer function, which further enhances the applicability of the algorithm. …”

IRBMO vs. meta-heuristic algorithms boxplot. by Chenyi Zhu (9383370)

“…To adapt to the feature selection problem, we convert the continuous optimization algorithm to binary form via transfer function, which further enhances the applicability of the algorithm. …”

IRBMO vs. feature selection algorithm boxplot. by Chenyi Zhu (9383370)

“…To adapt to the feature selection problem, we convert the continuous optimization algorithm to binary form via transfer function, which further enhances the applicability of the algorithm. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”

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

“…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …”