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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
based reactions » base reactions (Expand Search), based predictions (Expand Search), based action (Expand Search)
python function » protein function (Expand Search)
algorithm its » algorithm i (Expand Search), algorithm etc (Expand Search), algorithm iqa (Expand Search)
its function » i function (Expand Search), loss function (Expand Search), cost function (Expand Search)
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Modular architecture design of PyNoetic showing all its constituent functions.
Published 2025Subjects: -
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Explained variance ration of the PCA algorithm.
Published 2025“…<div><p>Chest X-ray image classification plays an important role in medical diagnostics. Machine learning algorithms enhanced the performance of these classification algorithms by introducing advance techniques. …”
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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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Practical rules for summing the series of the Tweedie probability density function with high-precision arithmetic
Published 2019“…With these practical rules, simple summation algorithms provide sufficiently robust results for the calculation of the density function and its definite integrals. …”
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Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications
Published 2023“…The extension of the highly optimized local natural orbital (LNO) coupled cluster (CC) with single-, double-, and perturbative triple excitations [LNO-CCSD(T)] method is presented for high-spin open-shell molecules based on restricted open-shell references. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted, including the iteration- and redundancy-free second-order Møller–Plesset and (T) formulations as well as the integral-direct, memory- and disk use-economic, and OpenMP-parallel algorithms. …”
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A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data
Published 2022Subjects: -
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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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Identifying the groups becomes harder when the degradation chain is long, especially for groups catalyzing upstream reactions.
Published 2024“…The recovery quality of a group is defined as the Jaccard Similarity between the true functional group and its closest match in the algorithm output. …”