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algorithmic structure » algorithm structure (Expand Search)
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algorithm both » algorithm blood (Expand Search), algorithm b (Expand Search), algorithm etc (Expand Search)
algorithmic structure » algorithm structure (Expand Search)
structure function » structure prediction (Expand Search)
algorithm python » algorithm within (Expand Search), algorithms within (Expand Search)
algorithm both » algorithm blood (Expand Search), algorithm b (Expand Search), algorithm etc (Expand Search)
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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
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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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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Data from: Structural and Functional Analysis of Multi-interface Domains
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. …”
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Multi-scale detection of hierarchical community architecture in structural and functional brain networks
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. …”
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An expectation-maximization algorithm for finding noninvadable stationary states.
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.…”
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Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures.
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>]).…”
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
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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Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy
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. …”
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Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy
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. …”
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