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

"…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. …"

FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz حسب Faizan Ali (21689861)

الموضوعات:

Listed python codes of our algorithm with explanations (Python 3.9 recommended). حسب Takayuki Niizato (162226)

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

"…</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.…"

Average quality scores of the models of the analysis set as a function of the <i>w</i>_<i>SP</i> with which the DOPE potential has been included in the objective function... حسب Giacomo Janson (8138517)

Python-based Monte Carlo Simulation Tool حسب Yangfan Jiang (9372782)

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

"…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). …"

Example of the CNF function for off-axis DHM holograms recorded in a non-telecentric configuration. حسب Raul Castañeda (13932971)

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

"…<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. …"

A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data حسب Anthony S. Barente (14035175)

الموضوعات:

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

"…<i>(b)</i> Metabolic byproducts move the relevant unperturbed state from <b>R</b>⁰ (gray ‘x’) to (black ‘x’), which is itself a function of the current environmental conditions. …"

Verification of the in-line PS function. حسب Raul Castañeda (13932971)

Python scripts used to model CPU errors by Poisson distribution density mass function and to draw graph of Poisson events (needs Matplot, SciPy, PysimpleGUI and NumPy) حسب Santhosh Kumar Rajamani (13023678)

Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements حسب Pascal Wang (10130612)

"…<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. …"

Adaptive H-REMD simulation algorithm. حسب Danial Pourjafar-Dehkordi (7165523)

Example of landmark registration to align ‘peaks’ of high density in the probability density function (PDF) of CD4 expression on blood T cells for a target distribution and chosen... حسب Ross J. Burton (10941910)

Reward function related parameters. حسب Honglei Pang (22693724)

الموضوعات:

The figures showed a comparison of the balanced and imbalanced sequences and performance of classifiers. حسب Solomon Shiferaw Beyene (9143178)

Practical rules for summing the series of the Tweedie probability density function with high-precision arithmetic حسب NELSON L. DIAS (8078003)

"…These implementations need to utilize high-precision arithmetic, and are programmed in the Python programming language. A thorough comparison with existing R functions allows the identification of cases when the latter fail, and provide further guidance to their use.…"

ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space حسب Koushik Naskar (7510592)

"…In order to overcome such shortcoming, we develop a generalized algorithm, “ADT” to generate the nonadiabatic equations through symbolic manipulation and to construct highly accurate diabatic surfaces for molecular processes involving excited electronic states. …"