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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
where function » sphere function (Expand Search), gene function (Expand Search), wave function (Expand Search)
algorithm i » algorithm _ (Expand Search), algorithm b (Expand Search), algorithm a (Expand Search)
i function » _ function (Expand Search), a function (Expand Search), 1 function (Expand Search)
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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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An expectation-maximization algorithm for finding noninvadable stationary states.
Published 2020“…<p><i>(a)</i> Noninvadable states by definition can only exist in the region Ω of resource space where the growth rate <i>dN</i><sub><i>i</i></sub>/<i>dt</i> of each species <i>i</i> is zero or negative. …”
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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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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space
Published 2020“…In order to establish the workability of our program package, we selectively choose six realistic molecular species, namely, NO<sub>2</sub> radical, H<sub>3</sub><sup>+</sup>, F + H<sub>2</sub>, NO<sub>3</sub> radical, C<sub>6</sub>H<sub>6</sub><sup>+</sup> radical cation, and 1,3,5-C<sub>6</sub>H<sub>3</sub>F<sub>3</sub><sup>+</sup> radical cation, where two, three, five and six electronic states exhibit profound nonadiabatic interactions and are employed to compute diabatic PESs by using <i>ab initio</i> calculated adiabatic PESs and NACTs. …”
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Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements
Published 2021“…<div>This directory contains Python 3 scripts implementing the Trajectory Adaptive Multilevel Sampling algorithm (TAMS), a variant of Adaptive Multilevel Splitting (AMS), for the study of rare events. …”
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