يعرض 1 - 20 نتائج من 12,395 نتيجة بحث عن '(((( algorithm wave functions ) OR ( algorithm i function ))) OR ( algorithm python function ))', وقت الاستعلام: 0.56s تنقيح النتائج
  1. 1
  2. 2
  3. 3

    EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit حسب Gonzalo Colmenarejo (650249)

    منشور في 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. …"
  4. 4

    Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results حسب Se-Hee Jo (20554623)

    منشور في 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). …"
  5. 5

    <b>Opti2Phase</b>: Python scripts for two-stage focal reducer حسب Morgan Najera (21540776)

    منشور في 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.…"
  6. 6
  7. 7
  8. 8
  9. 9
  10. 10
  11. 11

    Figures and supplemental figures for "Optimal sampling of tensor networks targeting wave function’s fast decaying tails" حسب Marco Ballarin (17780767)

    منشور في 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. …"
  12. 12

    An expectation-maximization algorithm for finding noninvadable stationary states. حسب Robert Marsland (8616483)

    منشور في 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. …"
  13. 13
  14. 14
  15. 15

    Results of the application of different clustering algorithms to average functional connectivity from healthy subjects. حسب Francisco Páscoa dos Santos (16510676)

    منشور في 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. …"
  16. 16
  17. 17
  18. 18
  19. 19
  20. 20