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

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

Subjects: “…differential evolution algorithm…”

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

Data_Sheet_1_A real-time driver fatigue identification method based on GA-GRNN.ZIP by 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. …”

Data_Sheet_1_A Global Optimizer for Nanoclusters.PDF by 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 by 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 - by Jakub Stoklosa (3315042)

Supplementary Material for: Penalized Logistic Regression Analysis for Genetic Association Studies of Binary Phenotypes by 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 by 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 by 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 by 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 by 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.…”