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. …”

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

Subjects:

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)

“…</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.…”

<b>Algorithm Pseudocode</b> by Yibin Zhao (22425801)

The ALO algorithm optimization flowchart. by Wenjing Wang (181404)

“…The average running time of the proposed algorithm in Sphere function and Griebank function was 2.67s and 1.64s, respectively. …”

The IALO algorithm solution flowchart. by Wenjing Wang (181404)

“…The average running time of the proposed algorithm in Sphere function and Griebank function was 2.67s and 1.64s, respectively. …”

Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

“…Kohn–Sham density functional theory (KS-DFT) has become a cornerstone for studying the electronic structure of molecules and materials. …”

Study proposed algorithm. by Ainhoa Pérez-Guerrero (21377457)

Subjects: “…assess microvascular function…”

F1-scores of anomaly detection algorithms. by GaoXiang Zhao (21499525)

“…Empirical evaluations conducted on multiple benchmark datasets demonstrate that the proposed method outperforms classical anomaly detection algorithms while surpassing conventional model averaging techniques based on minimizing standard loss functions. …”

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

“…The accurate treatment of many-unpaired-electron systems remains a central challenge in quantum chemistry, due to the exponential growth of the many-electron wave function with the number of correlated electrons. <i>Quantum Anamorphosis</i> addresses this challenge through physically motivated localization of molecular orbitals and site reordering, which yield unique block-diagonal Hamiltonian matrices and compact spin-adapted many-body wave functions. …”

Summary of the contrasts obtained from the normalized images for both inclusions as a function of the host type and the wavelength. by María Victoria Waks-Serra (21578611)

Algorithm detection steps. by José M. Rivera-Arbeláez (12418512)

Images of partial benchmark functions. by ZeSheng Lin (20501356)

“…Results from experiments confirm that the enhanced WOA algorithm outperforms the standard WOA algorithm in terms of both fitness value and convergence speed. …”

If datasets are small and/or noisy, linear-regression-based algorithms for identifying functional groups outperform more complex versions. by Yuanchen Zhao (12905580)

“…Each algorithm return a set of coarsened <i>variables</i> (a grouping of species into three groups) and a <i>model</i> that uses these variables to predict the function. …”

Statistical results of various algorithms. by ZeSheng Lin (20501356)

“…Results from experiments confirm that the enhanced WOA algorithm outperforms the standard WOA algorithm in terms of both fitness value and convergence speed. …”

Construction of the PRG score index using integrated machine learning algorithms. by Xiangxin Wu (22320058)

Subjects:

Occurrence probabilities of behavioral switching in multi-agent predator–prey interactions when both <i>D</i>_<i>w</i> and <i>D</i>_<i>s</i> are 2. by Hiroyuki Ichijo (13891153)

Loss Function Comparison. by Hongwei Yue (574068)

Loss Function Comparison. by Hongwei Yue (574068)