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Full-Text Articles in Physical Sciences and Mathematics
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 …
A Machine Learning Approach To Characterizing Particle Morphology In Nuclear Forensics, Daniel A. Gum
A Machine Learning Approach To Characterizing Particle Morphology In Nuclear Forensics, Daniel A. Gum
Theses and Dissertations
A machine learning approach is taken to characterizing a group of synthetic uranium bearing particles. SEM images of these lab-created particles were converted into a binary representation that captured morphological features in accordance with a guide established by Los Alamos National Laboratory. Each particle in the dataset contains an association with chemical creation conditions: processing method, precipitation temperature and pH, calcination temperature are most closely tied to particle morphology. Additionally, trained classifiers are able to relate final products between particles, implying that morphological features are shared between particles with similar composition.
Bioinformatic Solutions To Complex Problems In Mass Spectrometry Based Analysis Of Biomolecules, Ryan M. Taylor
Bioinformatic Solutions To Complex Problems In Mass Spectrometry Based Analysis Of Biomolecules, Ryan M. Taylor
Theses and Dissertations
Biological research has benefitted greatly from the advent of omic methods. For many biomolecules, mass spectrometry (MS) methods are most widely employed due to the sensitivity which allows low quantities of sample and the speed which allows analysis of complex samples. Improvements in instrument and sample preparation techniques create opportunities for large scale experimentation. The complexity and volume of data produced by modern MS-omic instrumentation challenges biological interpretation, while the complexity of the instrumentation, sample noise, and complexity of data analysis present difficulties in maintaining and ensuring data quality, validity, and relevance. We present a corpus of tools which improves …