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. …”

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). …”

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

“…</p><p dir="ltr">The package includes:</p><ul><li>Scripts for first-order analysis, third-order modeling, optimization using a Physically Grounded Merit Function (PGMF), and RMS-based refinement.</li><li>A subfolder named <b>Images</b>, which stores the figures generated by six of the seven provided scripts.…”

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)

The image of the Aekley function. by Zhengyu Xu (8550660)

A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases by Maru Song (22593561)

Subjects:

An expectation-maximization algorithm for finding noninvadable stationary states. by 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. …”

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. …”

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)

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>…”

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

Schematic diagram of the experimental algorithm. by Ronghua Meng (20978441)

“…Finite element and fatigue analyses are carried out for the key parameters of the structure, and deformation, fatigue and other data that appear in the actual operation process are obtained. On the basis of stable egg carrying, a carrying motion mathematical model is established, and the genetic algorithm (GA) is chosen to optimize the structural parameters. …”

Cost functions implemented in Neuroptimus. by Máté Mohácsi (20469514)

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

“…We developed a mechanism which converts a given medical image to a spectral space which have a base set composed of special functions. …”

Matlab code of a function used in S2 File. by Hiroko Kato Solvang (5718250)

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

The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting by Frank Neese (736441)

Subjects: