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 major challenge in bioprocess simulation is the lack of physical and chemical property databases for biochemicals. 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:

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

“…We show that batched formation of the XC matrix from the density matrix yields the best performance for large (>O(103) basis functions), sparse systems such as glycine chains and water clusters. …”

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)

CEC2017 basic functions. by Tengfei Ma (597633)

“…Specifically, it achieves faster iteration speeds across four different environments, with the planned path length after escaping local optima being shortened by an average of 7.55175 m (16.291%) compared to other optimization algorithms. These results confirm OP-ZOA’s enhanced optimization capability, significantly improving both escape efficiency from local optima and solution reliability.…”

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

CEC2017 test function test results. by Tengfei Ma (597633)

“…Specifically, it achieves faster iteration speeds across four different environments, with the planned path length after escaping local optima being shortened by an average of 7.55175 m (16.291%) compared to other optimization algorithms. These results confirm OP-ZOA’s enhanced optimization capability, significantly improving both escape efficiency from local optima and solution reliability.…”

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

“…Finally, a novel Levy flight was implemented to promote the diversity of whale distribution. Results from experiments confirm that the enhanced WOA algorithm outperforms the standard WOA algorithm in terms of both fitness value and convergence speed. …”

AUC 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. …”

Recall 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. …”

Cost functions implemented in Neuroptimus. by Máté Mohácsi (20469514)

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. …”

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. …”

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

“…Finally, a novel Levy flight was implemented to promote the diversity of whale distribution. Results from experiments confirm that the enhanced WOA algorithm outperforms the standard WOA algorithm in terms of both fitness value and convergence speed. …”

Iteration curves of different algorithms. by Tengfei Ma (597633)

“…Specifically, it achieves faster iteration speeds across four different environments, with the planned path length after escaping local optima being shortened by an average of 7.55175 m (16.291%) compared to other optimization algorithms. These results confirm OP-ZOA’s enhanced optimization capability, significantly improving both escape efficiency from local optima and solution reliability.…”

Flowchart of OP-ZOA algorithm. by Tengfei Ma (597633)

“…Specifically, it achieves faster iteration speeds across four different environments, with the planned path length after escaping local optima being shortened by an average of 7.55175 m (16.291%) compared to other optimization algorithms. These results confirm OP-ZOA’s enhanced optimization capability, significantly improving both escape efficiency from local optima and solution reliability.…”

Loss Function Comparison. by Hongwei Yue (574068)

Loss Function Comparison. by Hongwei Yue (574068)