2025-01-14 - PAG Talk - Kmerseek - Olga Botvinnik - Seanome حسب Olga Botvinnik (20571431)

الموضوعات:

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results حسب 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 حسب 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.…"

Pipeline of the interactor algorithm. حسب Jose Cleydson F. Silva (8685594)

EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit حسب 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 حسب Faizan Ali (21689861)

الموضوعات:

Reward function related parameters. حسب Honglei Pang (22693724)

الموضوعات:

The algorithm is designed to identify patterns in the treatment dataset. حسب Belén Otero-Carrasco (21262360)

Quantum Computing and peptide folding حسب Akshay Uttarkar (19699990)

"…The authors conduct extensive simulations, each lasting a minimum of 50 nanoseconds, to benchmark the performance of the CVaR-VQE algorithm against MD-based approaches. The results reveal that the quantum algorithm not only achieves efficient folding outcomes but also provides a more accurate representation of the ground-state energy values, underscoring the potential of quantum computing to revolutionize protein structure prediction.…"

A) Ranking of models trained on different feature sets across all tested algorithms, sorted by their F1-score. حسب Jose Cleydson F. Silva (8685594)

Isologs, function and residue information of 12 key proteins in MPV replication. حسب Huaichuan Duan (6458477)

Immune infiltration analysis by ssGSEA algorithm. حسب Yubin Xue (1537042)

Protein-Protein Interaction (PPI) and ceRNA Regulatory Network Analysis. حسب Jie Chu (293795)

Two protein-ligand complexes shown with their persistence fingerprint. حسب Yuxi Long (11024307)

الموضوعات:

The results of LASSO regression algorithm. حسب Xue Fu (549661)

The GOR4 and SOPMA algorithm findings. حسب Ahmad Abdullah Mahdeen (19704401)

Immune infiltration analysis by CIBERSORT algorithm. حسب Lanying Shen (22755930)

Immune infiltration analysis by CIBERSORT algorithm. حسب Lanying Shen (22755930)

Observed distributions of ARI ×100 from the FRECL partition after consensus clustering; against the number of runs. حسب Susana Conde (5495675)

MEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins حسب Martin J. Fossat (3714079)

الموضوعات: "…mathematically exact algorithm…"