Citrine Informatics

Big Data and Quantum Mechanics

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 Involved or Addressed

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.

Methods and Technologies

  • Density Functional Theory
  • Databases
  • Automation
  • Neural Networks
  • Bayesian Statistics
  • High Performance Computing
  • Visualization
  • User Interface Design

Academic Majors of Interest

  • Chemical and Biomolecular Engineering
  • Chemistry
  • Materials Science and Engineering
  • Physics
  • Computer Science
  • Applied Mathematics
  • Statistics
  • Computational Science and Engineering
  • Computer Science

Preferred Interests and Preparation

Meeting Schedule & Location

Time: 

10:10-11:00

Day: 

Wed

Location: 

VL-483B

Team Advisors

Andrew Medford

Sponsor(s)

Citrine Informatics