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)

Subjects:

<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.…”

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

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

“…The required number of iterations was significantly better than other algorithms. In the verification of solving economic load dispatch, the improved ant-lion optimizer achieved a total fuel cost reduction of 0.10% -2.39% and 6% in both 3-unit and 6-unit simulations, respectively, compared to the other three algorithms. …”

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

“…The required number of iterations was significantly better than other algorithms. In the verification of solving economic load dispatch, the improved ant-lion optimizer achieved a total fuel cost reduction of 0.10% -2.39% and 6% in both 3-unit and 6-unit simulations, respectively, compared to the other three algorithms. …”

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

“…<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. In this work, we introduce a genetic algorithm to identify optimal orbital/site orderings that enhance wave function compactness, thereby enabling the study of larger systems than previously possible. …”

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. …”

Reward function related parameters. by Honglei Pang (22693724)

Subjects:

The pseudocode for the NAFPSO algorithm. by Huichao Guo (14515171)

“…A scheduling optimization model based on the particle swarm optimization (PSO) algorithm is proposed. …”

PSO algorithm flowchart. by Huichao Guo (14515171)

“…A scheduling optimization model based on the particle swarm optimization (PSO) algorithm is proposed. …”

Comparison of different algorithms. by Dawei Wang (471687)

“…An innovative algorithm, the improved hybrid gray wolf and whale algorithm fused with a penalty function for construction machinery optimization (IHWGWO), is introduced, incorporating a penalty function to handle constraints effectively. …”

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)

The benchmark functions. by Shuhui Yu (1535500)

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

“…The index of microvascular resistance (IMR) is a specific physiological parameter used to assess microvascular function. …”

Gillespie algorithm simulation parameters. by Nicholas H. Vitale (20469289)

“…<div><p>We present a model for the noise and inherent stochasticity of fluorescence signals in both continuous wave (CW) and time-gated (TG) conditions. …”

Scheduling time of five algorithms. by Huichao Guo (14515171)

“…A scheduling optimization model based on the particle swarm optimization (PSO) algorithm is proposed. …”

Convergence speed of five algorithms. by Huichao Guo (14515171)

“…A scheduling optimization model based on the particle swarm optimization (PSO) algorithm is proposed. …”

Multi-algorithm comparison figure. by Dawei Wang (471687)

“…An innovative algorithm, the improved hybrid gray wolf and whale algorithm fused with a penalty function for construction machinery optimization (IHWGWO), is introduced, incorporating a penalty function to handle constraints effectively. …”