Showing 1 - 20 results of 1,558 for search '(( algorithm python function ) OR ((( algorithm both function ) OR ( algorithm cost function ))))', query time: 0.58s Refine Results
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    EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

    Published 2025
    “…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”
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    Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

    Published 2025
    “…Kohn–Sham density functional theory (KS-DFT) has become a cornerstone for studying the electronic structure of molecules and materials. …”
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    The value functions for different set-up costs. by Liying Wang (288626)

    Published 2025
    “…These expressions are determined using the copula function, and an algorithm is designed to construct the corresponding transition probability matrix. …”
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    Flowchart of simple ant colony algorithm. by Yang Yu (4292)

    Published 2025
    “…Based on a comprehensive assessment of service transmission reliability and time costs, a route satisfaction evaluation function model has been developed. …”
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    Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

    Published 2025
    “…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”
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    <b>Opti2Phase</b>: Python scripts for two-stage focal reducer by Morgan Najera (21540776)

    Published 2025
    “…</li></ul><p dir="ltr">The scripts rely on the following Python packages. Where available, repository links are provided:</p><ol><li><b>NumPy</b>, version 1.22.1</li><li><b>SciPy</b>, version 1.7.3</li><li><b>PyGAD</b>, version 3.0.1 — https://pygad.readthedocs.io/en/latest/#</li><li><b>bees-algorithm</b>, version 1.0.2 — https://pypi.org/project/bees-algorithm</li><li><b>KrakenOS</b>, version 1.0.0.19 — https://github.com/Garchupiter/Kraken-Optical-Simulator</li><li><b>matplotlib</b>, version 3.5.2</li></ol><p dir="ltr">All scripts are modular and organized to reflect the design stages described in the manuscript.…”
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