Big Data and Quantum Mechanics
University
Course
VVI
Sponsor
Citrine Informatics
Goals
Leverage advances in machine learning and data analytics to enable faster and more accurate calculations of chemical properties using quantum-mechanical techniques such as density functional theory (DFT).
Issues
High-throughput system for submission and management of DFT calculations; Automated data capture and integrated data analysis system; Interactive visualization of high-dimensional electron density descriptor data; Implementation of algorithms for fusion of distinct exchange-correlation approximations; Uncertainty quantification and propagation for exchange-correlation approximations.
Tools and Methods
Density Functional Theory
Databases
Automation
Neural Networks
Bayesian Statistics
High Performance Computing
Visualization
User Interface Design
Desired Majors
Chemical and Biomolecular Engineering
Chemistry
Materials Science and Engineering
Physics
Computer Science
Applied Mathematics
Statistics
Computational Science and Engineering
Computer Science
Sponsor
Citrine Informatics