Engineering Commons^™

Machine Learning For Electronic Structure Prediction, Shashank Pathrudkar

Dissertations, Master's Theses and Master's Reports

Kohn-Sham density functional theory is the work horse of computational material science research. The core of Kohn-Sham density functional theory, the Kohn-Sham equations, output charge density, energy levels and wavefunctions. In principle, the electron density can be used to obtain several other properties of interest including total potential energy of the system, atomic forces, binding energies and electric constants. In this work we present machine learning models designed to bypass the Kohn-Sham equations by directly predicting electron density. Two distinct models were developed: one tailored to predict electron density for quasi one-dimensional materials under strain, while the other is applicable …

Machine Learning And Deep Learning Approaches For Gene Regulatory Network Inference In Plant Species, Sai Teja Mummadi

Dissertations, Master's Theses and Master's Reports

The construction of gene regulatory networks (GRNs) is vital for understanding the regulation of metabolic pathways, biological processes, and complex traits during plant growth and responses to environmental cues and stresses. The increasing availability of public databases has facilitated the development of numerous methods for inferring gene regulatory relationships between transcription factors and their targets. However, there is limited research on supervised learning techniques that utilize available regulatory relationships of plant species in public databases.

This study investigates the potential of machine learning (ML), deep learning (DL), and hybrid approaches for constructing GRNs in plant species, specifically Arabidopsis thaliana, …