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

“…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”

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). …”

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

Subjects:

<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.…”

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... by Giacomo Janson (8138517)

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

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

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. …”

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

Subjects:

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

Explained variance ration of the PCA algorithm. by Abeer Aljohani (18497914)

Subjects:

Distribution of objective function values solved by three algorithms. by Meilin Zhu (688698)

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…”

Algorithm results based on experimental likelihood functions. by Nicolas Herzig (9230425)

Algorithm results based on FE simulated likelihood functions. by Nicolas Herzig (9230425)

“…<p>(A) Nodule depth estimation by the algorithm with the likelihood functions obtained by FEM simulation. …”

The optimal solution set of NYN by using different algorithms. by Yi Tao (178829)

Subjects: “…evolutionary genetic algorithm…”

The optimal solution set of HN by using different algorithms. by Yi Tao (178829)

Subjects: “…evolutionary genetic algorithm…”

A hybrid algorithm based on improved threshold function and wavelet transform. by Bingbing Li (461702)

Subjects:

Pseudo-code of DMDDPG algorithm. by Guohua Cao (697580)

“…Next, a reward function is designed by integrating the decoupled multi-agent deterministic deep deterministic policy gradient (DMDDPG) algorithm. …”