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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”
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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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Convergence curves of various algorithms under test functions.
Published 2025“…<p>Convergence curves of various algorithms under test functions.</p>…”
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Convergence curves of various algorithms under test functions.
Published 2025“…<p>Convergence curves of various algorithms under test functions.</p>…”
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The convergence curve of each optimization algorithm under the test function.
Published 2025“…<p>The convergence curve of each optimization algorithm under the test function.</p>…”
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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…In this work, we present a comparative study of four GPU-accelerated algorithms for evaluating the KS-DFT exchange–correlation (XC) potential with an atom-centered Gaussian basis. …”
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025Subjects: “…differential evolution algorithm…”
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Python-based Monte Carlo Simulation Tool
Published 2024Subjects: “…Monte Carlo simulation, Radiation transfer, Multiple scattering algorithm, Temporal correlation function…”
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The optimal solution set of NYN by using different algorithms.
Published 2022Subjects: “…evolutionary genetic algorithm…”
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The optimal solution set of HN by using different algorithms.
Published 2022Subjects: “…evolutionary genetic algorithm…”
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