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 Global Optimizer for Nanoclusters.PDF by Maya Khatun (7437011)

“…This method is implemented in PyAR (https://github.com/anooplab/pyar) program. The global optimization in PyAR involves two parts, generation of several trial geometries and gradient-based local optimization of the trial geometries. …”

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. …”

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

“…Our estimate of m is the maximizer of a marginal likelihood obtained by integrating the latent log-ORs out of the joint distribution of the parameters and observed data. 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. …”

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

“…Herein, we report a readily generalizable active-learning (AL) accelerated algorithm for identification of electrochemically stable iridium oxide polymorphs of IrO₂ and IrO₃. …”

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>. …”

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.…”