Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Chemistry
A Unique, Project-Based, Microcourse To Teach The Fundamental Concepts Of Quantum Mechanics, Elijah Begin
A Unique, Project-Based, Microcourse To Teach The Fundamental Concepts Of Quantum Mechanics, Elijah Begin
Honors Theses
Spyder, a Scientific Python Development Environment, provides an easy-to-use software that can be used to generate data from quantum mechanical systems. This project proposes and explores a microcourse which takes advantage of this utility to teach undergraduates the fundamentals of quantum mechanics.
Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon
Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon
Theses and Dissertations
Machine learning models for chemical property predictions are high dimension design challenges spanning multiple disciplines. Free and open-source software libraries have streamlined the model implementation process, but the design complexity remains. In order better navigate and understand the machine learning design space, model information needs to be organized and contextualized. In this work, instances of chemical property models and their associated parameters were stored in a Neo4j property graph database. Machine learning model instances were created with permutations of dataset, learning algorithm, molecular featurization, data scaling, data splitting, hyperparameters, and hyperparameter optimization techniques. The resulting graph contains over 83,000 nodes …