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algorithm basis » algorithm based (Expand Search), algorithms based (Expand Search), algorithm ai (Expand Search)
basis function » loss function (Expand Search), brain function (Expand Search), barrier function (Expand Search)
using function » using functional (Expand Search), sine function (Expand Search), waning function (Expand Search)
algorithm basis » algorithm based (Expand Search), algorithms based (Expand Search), algorithm ai (Expand Search)
basis function » loss function (Expand Search), brain function (Expand Search), barrier function (Expand Search)
using function » using functional (Expand Search), sine function (Expand Search), waning function (Expand Search)
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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…In contrast, for smaller and denser systems such as diamond nanoparticles, especially if employing large basis sets, algorithms that use the underlying molecular orbital coefficients offer superior performance, despite their higher formal scaling. …”
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The structure of genetic algorithm (GA).
Published 2024“…First, physico-chemical inputs as bulk density (BD), initial water content (W<sub>i</sub>), saturated water content (W<sub>s</sub>), mean weight diameter (MWD), and geometric mean diameter (GMD) of aggregates, pH, electrical conductivity (EC), and calcium carbonate equivalent (CCE) were measured. Then, radial basis functions (RBFNNs), multilayer perceptron (MLPNNs), hybrid genetic algorithm (GA-NNs), and particle swarm optimization (PSO-NNs) neural networks were utilized to develop PTFs and compared their accuracy with the traditional regression model (MLR) using statistical indices. …”
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…Functional groups are widely used in organic chemistry, because they provide a rationale to analyze physicochemical and reactivity properties. …”
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Performance profiles of these algorithms on the basis of the number of function evaluations.
Published 2021“…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…”
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The schematic view of the Radial Basis Function (RBF) algorithm.
Published 2021“…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…”
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The iteration curve of the test function.
Published 2024“…Then the optimization parameters and scope were determined, and multi-objective optimization and direction preference algorithms were introduced. A chaotic optical performance optimization model based on improved multi-objective genetic algorithm was constructed using adaptive functions as evaluation indicators. …”
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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“…A cheap QM method, i.e., INDO/CIS, on the basis of an xTB-optimized molecular geometry is applied to quickly calculate the fitness function. …”
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