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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
algorithm wave » algorithm based (Expand Search), algorithm where (Expand Search), algorithm a (Expand Search)
wave function » rate function (Expand Search), a function (Expand Search), gene function (Expand Search)
algorithm i » algorithm _ (Expand Search), algorithm b (Expand Search), algorithm a (Expand Search)
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A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases
Published 2025Subjects: -
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…For a RDKit molecule, it provides (i) a PNG binary string with an image of the molecule with color-highlighted functional groups; (ii) a list of sets of atom indices (idx), each set corresponding to a functional group; (iii) a list of pseudo-SMILES canonicalized strings for the full functional groups; and (iv) a list of RDKit labeled mol objects, one for each full functional group. …”
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
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
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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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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An expectation-maximization algorithm for finding noninvadable stationary states.
Published 2020“…<i>(b)</i> Metabolic byproducts move the relevant unperturbed state from <b>R</b><sup>0</sup> (gray ‘x’) to (black ‘x’), which is itself a function of the current environmental conditions. …”
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Figures and supplemental figures for "Optimal sampling of tensor networks targeting wave function’s fast decaying tails"
Published 2024“…<p dir="ltr">Figures and supplemental figures for "Optimal sampling of tensor networks targeting wave function’s fast decaying tails". The supplemental figures are the data from the "Dibona" machine regarding the energy consumption of the algorithm. …”
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Results of the application of different clustering algorithms to average functional connectivity from healthy subjects.
Published 2023“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”
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