Mean and covariance estimation of functional data streams by Mingxue Quan (13282368)

Subjects:

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. …”

<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.…”

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

“…<p><i>(a)</i> Noninvadable states by definition can only exist in the region Ω of resource space where the growth rate <i>dN</i>_<i>i</i>/<i>dt</i> of each species <i>i</i> is zero or negative. …”

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. …”

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)

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

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

Table_2_Visuospatial, oculomotor, and executive reading skills evolve in elementary school, and errors are significant: a topological RAN study.pdf by Mario Lecce (18777553)

Table_1_Visuospatial, oculomotor, and executive reading skills evolve in elementary school, and errors are significant: a topological RAN study.pdf by Mario Lecce (18777553)

Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. by Kevin Sawade (16726527)

“…However, our algorithm was 1000 times faster than pyROSETTA (both algorithms have been parallelized on a per-structure basis using the Python package joblib [<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1010531#pcbi.1010531.ref069" target="_blank">69</a>]).…”

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). …”

Where to Handle an Exception? Recommending Exception Handling Locations from a Global Perspective by Xiangyang Jia (10026932)

The proposed feature extraction algorithm. by Ali Ahmed (2567584)

Subjects:

Left: the algorithm’s best estimate of where to put breakpoints for each number of breakpoints considered. by Zhengtian Li (5076704)

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications by P. Bernát Szabó (10526316)

“…This enables the accurate modeling of large systems with complex electronic structures, as illustrated on open-shell organic radicals and transition-metal complexes of up to 179 atoms as well as on challenging biochemical systems, including up to 601 atoms and 11,000 basis functions. While the protein models involve difficulties for local approximations, such as the spin states of a bounded iron ion or an extremely delocalized singly occupied orbital, the corresponding single-node LNO-CCSD­(T) computations were feasible in a matter of days with 10s to 100 GB of memory use. …”

Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: the Effect of Solvation, Method, Basis Set, and Transition Moment Gauge by Jorge C. Garcia-Alvarez (11934119)

Subjects:

Comparison of algorithms in two cases. by Yi Tao (178829)

Subjects: “…evolutionary genetic algorithm…”