<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization حسب 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. …"

Binary contingency table. حسب Lu Xiao (314030)

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms حسب 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. …"

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start حسب 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 حسب 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. …"

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results حسب 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. …"

Acceleration of Inverse Molecular Design by Using Predictive Techniques حسب 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. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب 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 حسب 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 حسب 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 حسب 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 حسب 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 حسب 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 حسب 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. …"

Presentation_1_Calibrating Seed-Based Heuristics to Map Short Reads With Sesame.zip حسب Guillaume J. Filion (9027317)

Cheminformatics-Guided Cell-Free Exploration of Peptide Natural Products حسب Jarrett M. Pelton (18143785)

"…To assess the peptide NP space that is directly accessible to current cell-free technologies, we developed a peptide parsing algorithm that breaks down peptide NPs into building blocks based on ribosomal translation logic. …"

DataSheet_1_Raman Spectroscopic Differentiation of Streptococcus pneumoniae From Other Streptococci Using Laboratory Strains and Clinical Isolates.pdf حسب Marcel Dahms (9160118)

"…Improvement of the classification rate is expected with optimized model parameters and algorithms as well as with a larger spectral data base for training.…"

MCLP_quantum_annealer_V0.5 حسب Anonymous Anonymous (4854526)

"…Currently, classical high-performance and parallel spatial computing architectures are commonly employed to solve geospatial optimization problems. …"

Generalized Tensor Decomposition With Features on Multiple Modes حسب Jiaxin Hu (1327875)

"…Our proposal handles a broad range of data types, including continuous, count, and binary observations. …"

Contextual Dynamic Pricing with Strategic Buyers حسب Pangpang Liu (18886419)

"…This underscores the rate optimality of our policy. Importantly, our policy is not a mere amalgamation of existing dynamic pricing policies and strategic behavior handling algorithms. …"