Search alternatives:
driven optimization » design optimization (Expand Search), guided optimization (Expand Search), dose optimization (Expand Search)
binary data » primary data (Expand Search), dietary data (Expand Search)
driven optimization » design optimization (Expand Search), guided optimization (Expand Search), dose optimization (Expand Search)
binary data » primary data (Expand Search), dietary data (Expand Search)
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ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design
Published 2023“…Individual ligands from mononuclear crystal structures were identified using a modified depth-first search algorithm and charge was assigned using a machine learning model based on quantum-chemical calculated features. …”
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Event-driven data flow processing.
Published 2025“…Subsequently, we implement an optimal binary tree decision-making algorithm, grounded in dynamic programming, to achieve precise allocation of elastic resources within data streams, significantly bolstering resource utilization. …”
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Reverse Designing the Wavelength-Specific Thermally Activation Delayed Fluorescent Molecules Using a Genetic Algorithm Coupled with Cheap QM Methods
Published 2023“…Genetic algorithm (GA) optimization coupled with the semiempirical intermediate neglect of differential overlap (INDO)/CIS method is presented to inversely design the red thermally activation delayed fluorescent (TADF) molecules. …”
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Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start
Published 2025“…CAMD often generates and evaluates molecular structures using genetic algorithms. However, genetic algorithms can suffer from slow convergence, and might yield suboptimal solutions. …”
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Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start
Published 2025“…CAMD often generates and evaluates molecular structures using genetic algorithms. However, genetic algorithms can suffer from slow convergence, and might yield suboptimal solutions. …”
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Flowchart depicting the optimal control framework.
Published 2019“…<p>We developed two approaches (AD-ADOLC and AD-Recorder) to make an OpenSim function <i>F</i> and its forward (<i>F fwd</i>) and reverse (<i>F rev</i>) directional derivatives available within the CasADi environment for use by the NLP solver during the optimization. In the AD-ADOLC approach (top), ADOL-C’s algorithms are used in a C++ code to provide <i>F fwd</i> and <i>F rev</i>. …”
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Flat optimization method.
Published 2024“…B: Barchart of costs for the four different models, comparing the initial cost with the final cost obtained using three different algorithms (BFGS, COBYLA, SLSQP) from the scipy.minimize library. …”
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Flow diagram of the proposed model.
Published 2025“…<div><p>Machine learning models are increasingly applied to assisted reproductive technologies (ART), yet most studies rely on conventional algorithms with limited optimization. This proof-of-concept study investigates whether a hybrid Logistic Regression–Artificial Bee Colony (LR–ABC) framework can enhance predictive performance in in vitro fertilization (IVF) outcomes while producing interpretable, hypothesis-driven associations with nutritional and pharmaceutical supplement use. …”
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Hierarchical Optimization on large models.
Published 2024“…With this the entire optimization is complete. B: Barchart of costs for the four different models, comparing the initial cost with the final cost obtained using three different algorithms from the scipy.minimize library. …”
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