RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms حسب Yidan Tang (6623693)

"…The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based <i>de novo</i> drug discovery. …"

Performance of the greedy approximation algorithm. حسب Virgile Andreani (17087764)

Image 1_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.tif حسب Xuehui Fan (10762662)

Data Sheet 7_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 2_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 9_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.xlsx حسب Xuehui Fan (10762662)

Data Sheet 5_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 8_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 6_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 1_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 3_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Data Sheet 4_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx حسب Xuehui Fan (10762662)

Addressing Imbalanced Classification Problems in Drug Discovery and Development Using Random Forest, Support Vector Machine, AutoGluon-Tabular, and H2O AutoML حسب Ayush Garg (21090944)

"…The important findings of our studies are as follows: (i) there is no effect of threshold optimization on ranking metrics such as AUC and AUPR, but AUC and AUPR get affected by class-weighting and SMOTTomek; (ii) for ML methods RF and SVM, significant percentage improvement up to 375, 33.33, and 450 over all the data sets can be achieved, respectively, for F1 score, MCC, and balanced accuracy, which are suitable for performance evaluation of imbalanced data sets; (iii) for AutoML libraries AutoGluon-Tabular and H2O AutoML, significant percentage improvement up to 383.33, 37.25, and 533.33 over all the data sets can be achieved, respectively, for F1 score, MCC, and balanced accuracy; (iv) the general pattern of percentage improvement in balanced accuracy is that the percentage improvement increases when the class ratio is systematically decreased from 0.5 to 0.1; in the case of F1 score and MCC, maximum improvement is achieved at the class ratio of 0.3; (v) for both ML and AutoML with balancing, it is observed that any individual class-balancing technique does not outperform all other methods on a significantly higher number of data sets based on F1 score; (vi) the three external balancing techniques combined outperformed the internal balancing methods of the ML and AutoML; (vii) AutoML tools perform as good as the ML models and in some cases perform even better for handling imbalanced classification when applied with imbalance handling techniques. …"

Identification and quantitation of clinically relevant microbes in patient samples: Comparison of three k-mer based classifiers for speed, accuracy, and sensitivity حسب George S. Watts (7962206)

Performance of the SPP. حسب Virgile Andreani (17087764)

Assessing binding site representation across dense arrays. حسب Virgile Andreani (17087764)

Data_Sheet_1_A real-time driver fatigue identification method based on GA-GRNN.ZIP حسب Xiaoyuan Wang (492534)

"…In this paper, a non-invasive and low-cost method of fatigue driving state identification based on genetic algorithm optimization of generalized regression neural network model is proposed. …"

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules حسب Denis N. Prada Gori (5798651)

"…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …"

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules حسب Denis N. Prada Gori (5798651)

"…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …"

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules حسب Denis N. Prada Gori (5798651)

"…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …"