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)

“…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. …”

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

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><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.…”

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

An expectation-maximization algorithm for finding noninvadable stationary states. by Robert Marsland (8616483)

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

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. …”

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)

Example of landmark registration to align ‘peaks’ of high density in the probability density function (PDF) of CD4 expression on blood T cells for a target distribution and chosen... by Ross J. Burton (10941910)

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

Reward function related parameters. by Honglei Pang (22693724)

“…A multi-objective reward function is formulated using stability indicators, including critical tire slip angle, critical sideslip angle, and critical yaw rate thresholds. …”

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. …”

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

A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finit... by Hassan Mehboob (8960273)

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. …”

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 overcome such shortcoming, we develop a generalized algorithm, “ADT” to generate the nonadiabatic equations through symbolic manipulation and to construct highly accurate diabatic surfaces for molecular processes involving excited electronic states. …”

Constructing the dynamical law. by Robert Marsland (8616483)