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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
algorithm loss » algorithms less (Expand Search), algorithm allows (Expand Search), algorithm shows (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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Search Algorithms and Loss Functions for Bayesian Clustering
Published 2022“…<p>We propose a randomized greedy search algorithm to find a point estimate for a random partition based on a loss function and posterior Monte Carlo samples. …”
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Convergence curve of unimodal functions compared with the PSO family algorithms.
Published 2023Subjects: -
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Convergence curve of unimodal functions compared with the meta-heuristic algorithms.
Published 2023Subjects: -
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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). …”