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

EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by 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. …”

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). …”

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)

<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.…”

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

Subjects:

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

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

Comparison between different PSO algorithms on function 1–3. by Lai Xu (1828831)

“…<p>Comparison between different PSO algorithms on function 1–3.</p>…”

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…”

Flowchart of the algorithm. by Xiaowen Zhang (83669)

Subjects:

Comparison of algorithm performance in ZDT3 and ZDT4 function tests. by Tao Dong (15551)

“…<p>Comparison of algorithm performance in ZDT3 and ZDT4 function tests.…”

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…”

Comparison of space utilization of three algorithms. by Ruoqi Wang (14958062)

Subjects:

Benchmark functions. by Xiaowen Zhang (83669)

Subjects:

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

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

“…In order to establish the workability of our program package, we selectively choose six realistic molecular species, namely, NO₂ radical, H₃⁺, F + H₂, NO₃ radical, C₆H₆⁺ radical cation, and 1,3,5-C₆H₃F₃⁺ radical cation, where two, three, five and six electronic states exhibit profound nonadiabatic interactions and are employed to compute diabatic PESs by using <i>ab initio</i> calculated adiabatic PESs and NACTs. …”