Showing 1 - 20 results of 6,483 for search '(( algorithmic structure function ) OR ( ((algorithm python) OR (algorithm both)) function ))', query time: 0.71s Refine Results
  1. 1
  2. 2
  3. 3

    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. …”
  4. 4
  5. 5

    Data from: Structural and Functional Analysis of Multi-interface Domains by ZHAO Liang (8657694)

    Published 2012
    “…This work applies graph theory and algorithms to discover fingerprints for the multiple interfaces of a domain and to establish associations between the interfaces and functions, based on a huge set of multi-interface proteins from PDB. …”
  6. 6
  7. 7
  8. 8

    Multi-scale detection of hierarchical community architecture in structural and functional brain networks by Arian Ashourvan (6685232)

    Published 2019
    “…Finally, we build an explicitly multimodal multiplex graph that combines both structural and functional connectivity in a single model, and we identify the topological scales where resting state functional connectivity and underlying structural connectivity show similar <i>versus</i> unique hierarchical community architecture. …”
  9. 9
  10. 10

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

    Published 2020
    “…<i>(c)</i> Pseudocode for self-consistently computing <b>R</b>* and , which is identical to standard expectation-maximization algorithms employed for problems with latent variables in machine learning.…”
  11. 11
  12. 12
  13. 13

    Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. by Kevin Sawade (16726527)

    Published 2023
    “…However, our algorithm was 1000 times faster than pyROSETTA (both algorithms have been parallelized on a per-structure basis using the Python package joblib [<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1010531#pcbi.1010531.ref069" target="_blank">69</a>]).…”
  14. 14
  15. 15

    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. …”
  16. 16
  17. 17

    Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy by Yujin Wu (2901128)

    Published 2021
    “…We also describe a novel hybrid searching algorithm that combines both molecular dynamics (MD)-based simulated annealing and genetic algorithm crossovers to address the enhanced sampling of the increased search space. …”
  18. 18

    Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy by Yujin Wu (2901128)

    Published 2021
    “…We also describe a novel hybrid searching algorithm that combines both molecular dynamics (MD)-based simulated annealing and genetic algorithm crossovers to address the enhanced sampling of the increased search space. …”
  19. 19
  20. 20