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

“…Functional groups are widely used in organic chemistry, because they provide a rationale to analyze physicochemical and reactivity properties. …”

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…”

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

“…In `main.py`, the parameters for the TAMS algorithm are specified (trajectory time, time step, score function, number of particles, type of score threshold, maximum number of iterations, noise level etc.). …”

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). …”

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) by Santhosh Kumar Rajamani (13023678)

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

Available functions in the utility package. by Raul Castañeda (13932971)

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

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

“…<p dir="ltr"><b>Opti2Phase: Python Scripts for Two-Stage Focal Reducer Design</b></p><p dir="ltr">The folder <b>Opti2Phase</b> contains the Python scripts used to generate the results presented in the manuscript. …”

Available functions in the phase-shifting package. by Raul Castañeda (13932971)

Available functions in the numerical propagation package. by Raul Castañeda (13932971)

Available functions in the phase reconstruction package. by Raul Castañeda (13932971)

A parabolic relationship between prediction errors and learning rates obtained by a cubic learning algorithm. by Boluwatife Ikwunne (22238697)

Multi-functional liquid crystal devices based on random binary matrix algorithm by Tibin Zeng (10890697)

“…<p>Multi-functional diffraction gratings have found broad applications in laser processing, medicine, beam manipulation, etc. …”

Definitions of global parameters used for constructing random ecosystems. by Robert Marsland (8616483)

Reward function related parameters. by Honglei Pang (22693724)

Subjects:

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

Subjects:

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

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

“…Hierarchical clustering was computed using the scikit learn module in Python. C) Dendrogram of averaged functional connectivity from healthy subjects. …”