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design optimization » bayesian optimization (Expand Search)
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design optimization » bayesian optimization (Expand Search)
policy optimization » topology optimization (Expand Search), wolf optimization (Expand Search), process optimization (Expand Search)
library based » laboratory based (Expand Search)
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time policy » crime policy (Expand Search), three policy (Expand Search)
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RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms
Published 2025“…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. …”
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Comparison of total time consumed for different offloading algorithms.for N = 10, 20, 30.
Published 2025Subjects: -
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Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start
Published 2025“…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. …”
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Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start
Published 2025“…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. …”
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An optimal solution for the HFS instance.
Published 2025“…Secondly, based on the data libraries of the IPMMPO, two tuple sets suitable for constraint programming modeling are further designed as data preprocessing. …”
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