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. …”

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

“…A Python-based algorithm was developed for estimating the nonrandom two-liquid (NRTL) model parameters of aqueous binary systems in a straightforward manner from simplified molecular-input line-entry specification (SMILES) strings of substances in a system. …”

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…”

Benchmark functions T-test for the proposed and compared algorithms. by El-Sayed M. El-kenawy (14581088)

Proposed algorithm convergence curves versus other competing algorithms for the seven benchmark functions. by El-Sayed M. El-kenawy (14581088)

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

“…</div><div><br></div><div>The `TAMS` folder contains the necessary files to run the TAMS algorithm. The `main.py` file is the file to be executed using a command of the type `python main.py`. …”

<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.…”

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

Proposed algorithm mean and standard deviation (StDev) versus compared algorithms for the benchmark functions. by El-Sayed M. El-kenawy (14581088)

Flowchart of proposed fitness function algorithm. by Ferhat Yuna (21519851)

Subjects:

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

Standard benchmark functions used for the experimentation of EOSA and other similar optimization algorithms. by Tehnan I. A. Mohamed (16846175)

“…<p>Standard benchmark functions used for the experimentation of EOSA and other similar optimization algorithms.…”

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

Comparison of results of algorithms under five standard functions. by Kemal Gökhan Nalbant (18858009)

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. …”

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

“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”

Eight commonly used benchmark functions. by Guangwei Liu (181992)

“…The proposed algorithm was evaluated on eight standard benchmark functions, CEC2019 benchmark functions, four engineering design problems, and a PID parameter optimization problem. …”

Box plot of the ADGWDTO and competing algorithms for the seven benchmark functions. by El-Sayed M. El-kenawy (14581088)

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

Subjects: