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:

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. …”

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

“…</p><p dir="ltr">IC50 (µg/mL): The concentration at which 50% of cells are inhibited, used as a toxicity threshold.</p><p dir="ltr">These biological metrics were used to define a binary toxicity label: entries were classified as toxic (1) or non-toxic (0) based on thresholds from standardized guidelines (e.g., ISO 10993-5:2009) and literature consensus. …”

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.…”