Datasets and their properties. حسب Olaide N. Oyelade (14047002)

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results حسب Se-Hee Jo (20554623)

الموضوعات: "…differential evolution algorithm…"

RMSE on the test data when fitting (logistic) quadratic models to binary data across increasing measurement error values . حسب Jakub Stoklosa (3315042)

Data_Sheet_1_A Global Optimizer for Nanoclusters.PDF حسب Maya Khatun (7437011)

"…We have used our strategy on some of the well-studied clusters such as Pd, Pt, Au, and Al homometallic clusters, Ru-Pt and Au-Pt binary clusters, and Ag-Au-Pt ternary cluster. We have analyzed some of the popular parameters to characterize the clusters, such as relative energy, singlet-triplet energy difference, binding energy, second-order energy difference, and mixing energy, and compared with the reported properties.…"

Pressure-Stabilized Zinc Trifluoride حسب Shiyin Ma (5793191)

"…By combining the particle swarm optimization algorithm with first-principles calculation, the high-pressure phase diagram of Zn–F binary compounds was established. …"

Fig 1 - حسب Jakub Stoklosa (3315042)

Supplementary Material for: Penalized Logistic Regression Analysis for Genetic Association Studies of Binary Phenotypes حسب Yu Y. (3096192)

"…We consider two approximate approaches to maximizing the marginal likelihood: (i) a Monte Carlo EM algorithm (MCEM) and (ii) a Laplace approximation (LA) to each integral, followed by derivative-free optimization of the approximation. …"

Predicting Thermal Decomposition Temperature of Binary Imidazolium Ionic Liquid Mixtures from Molecular Structures حسب Hongpeng He (348094)

"…Both in silico design and data analysis descriptors and norm index were employed to encode the structural characteristics of binary IL mixtures. The subset of optimal descriptors was screened by combining the genetic algorithm with the multiple linear regression method. …"

Variable Selection with Multiply-Imputed Datasets: Choosing Between Stacked and Grouped Methods حسب Jiacong Du (12035845)

"…Building on existing work, we (i) derive and implement efficient cyclic coordinate descent and majorization-minimization optimization algorithms for continuous and binary outcome data, (ii) incorporate adaptive shrinkage penalties, (iii) compare these methods through simulation, and (iv) develop an R package <i>miselect</i>. …"

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction حسب Raul A. Flores (2910539)

"…We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.…"

Machine Learning-Ready Dataset for Cytotoxicity Prediction of Metal Oxide Nanoparticles حسب Soham Savarkar (21811825)

"…</p><p dir="ltr"><b>Applications and Model Compatibility:</b></p><p dir="ltr">The dataset is optimized for use in supervised learning workflows and has been tested with algorithms such as:</p><p dir="ltr">Gradient Boosting Machines (GBM),</p><p dir="ltr">Support Vector Machines (SVM-RBF),</p><p dir="ltr">Random Forests, and</p><p dir="ltr">Principal Component Analysis (PCA) for feature reduction.…"