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

“…Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”

Networking Chemicals Flows: Efficiency–Value–Environment Functionalized Symbiosis Algorithms and Application by Yizheng Lyu (17346506)

Networking Chemicals Flows: Efficiency–Value–Environment Functionalized Symbiosis Algorithms and Application by Yizheng Lyu (17346506)

Networking Chemicals Flows: Efficiency–Value–Environment Functionalized Symbiosis Algorithms and Application by Yizheng Lyu (17346506)

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

“…<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.…”

Performance profiles of these algorithms on the basis of the number of function evaluations. by Xianfeng Ding (535904)

“…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…”

The schematic view of the Radial Basis Function (RBF) algorithm. by Mohsen Yoosefzadeh-Najafabadi (6917399)

“…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…”

<b>Opti2Phase</b>: Python scripts for two-stage focal reducer by 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.…”

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

Affiliation function of unwinding tension deviation bias <i>e</i>. by Yanjun Xiao (1993411)

Affiliation function of polar slice correction bias <i>e</i>. by Yanjun Xiao (1993411)

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

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by 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). …”

The proposed feature extraction algorithm. by Ali Ahmed (2567584)

Subjects:

Mean and covariance estimation of functional data streams by Mingxue Quan (13282368)

Subjects:

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Se... by Joonho Lee (1351974)

Subjects:

Comparison of algorithms in two cases. by Yi Tao (178829)

Subjects: “…evolutionary genetic algorithm…”

Flow of the NSGA-II algorithm. by Yi Tao (178829)

Subjects: “…evolutionary genetic algorithm…”

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

Subjects:

Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements by 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. …”